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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/v7_t17/t17.abi
- output file -> t17.abo
- root for input files -> t17i
- root for output files -> t17o
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 = 18
lnmax = 18 mgfft = 24 mpssoang = 5 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 10
mpw = 441 nfft = 13824 nkpt = 10
================================================================================
P This job should need less than 11.020 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.021 Mbytes ; DEN or POT disk file : 0.107 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 = 10
lnmax = 10 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 3 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 10
mpw = 441 nfft = 13824 nkpt = 10
================================================================================
P This job should need less than 13.138 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.039 Mbytes ; DEN or POT disk file : 0.213 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 7.4100000000E+00 7.4100000000E+00 7.4100000000E+00 Bohr
amu 1.95080000E+02
bs_loband1 0
bs_loband2 0 0
ecut 2.00000000E+01 Hartree
- fftalg 512
ixc 11
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.96400000E+01
P mkmem 10
natom 1
nband1 30
nband2 30
ndtset 2
ngfft 24 24 24
nkpt 10
nspden1 1
nspden2 2
nspinor1 2
nspinor2 1
nsppol1 1
nsppol2 2
nsym 48
ntypat 1
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occopt 3
prtdos1 5
prtdos2 4
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
spnorbscl1 9.9999999000E-01
spnorbscl2 1.0000000000E+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
tolvrs 1.00000000E-10
typat 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 78.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 10, mband: 30, nsppol: 1, nspinor: 2, nspden: 1, mpw: 441, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7050000 3.7050000 G(1)= -0.1349528 0.1349528 0.1349528
R(2)= 3.7050000 0.0000000 3.7050000 G(2)= 0.1349528 -0.1349528 0.1349528
R(3)= 3.7050000 3.7050000 0.0000000 G(3)= 0.1349528 0.1349528 -0.1349528
Unit cell volume ucvol= 1.0171726E+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= 24 24 24
ecut(hartree)= 20.000 => boxcut(ratio)= 2.27524
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= 25.883668 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/Pt-sp_r.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Pt-sp_r.psp8
- Pt ONCVPSP r_core= 1.41 1.46 1.41
- 78.00000 18.00000 160330 znucl, zion, pspdat
8 11 2 4 500 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
4.99000000000000 0.15000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 4
spin-orbit psp, extension_switch 3
nprojso 4 4
pspatm : epsatm= 26.50896575
--- l ekb(1:nproj) -->
0 2.331189 31.398658
1 7.045402 1.078520 0.020238 0.000035
2 2.621990 0.537937 0.017068 0.000225
Rescaling spin-orbit KB energies using spnorbscl. 1.000000E+00
spin-orbit 1 1.273026 -0.990430 0.035291 -0.000486
Rescaling spin-orbit KB energies using spnorbscl. 1.000000E+00
spin-orbit 2 0.181703 -0.124634 0.058710 -0.001813
pspatm: atomic psp has been read and splines computed
4.77161383E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 434.219 434.205
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -129.80992037203 -1.298E+02 4.997E-01 4.398E+01
ETOT 2 -129.85487909587 -4.496E-02 3.966E-02 2.673E+01
ETOT 3 -129.86835402929 -1.347E-02 2.777E-03 9.948E-03
ETOT 4 -129.86836102910 -7.000E-06 5.638E-04 3.232E-04
ETOT 5 -129.86836115831 -1.292E-07 5.320E-04 1.099E-06
ETOT 6 -129.86836115850 -1.933E-10 3.972E-04 1.584E-08
ETOT 7 -129.86836115851 -4.121E-12 2.688E-04 1.776E-11
At SCF step 7 vres2 = 1.78E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.13619851E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.13619851E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.13619851E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7050000, 3.7050000, ]
- [ 3.7050000, 0.0000000, 3.7050000, ]
- [ 3.7050000, 3.7050000, 0.0000000, ]
lattice_lengths: [ 5.23966, 5.23966, 5.23966, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0171726E+02
convergence: {deltae: -4.121E-12, res2: 1.776E-11, residm: 2.688E-04, diffor: null, }
etotal : -1.29868361E+02
entropy : 0.00000000E+00
fermie : 6.11555334E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.13619851E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.13619851E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.13619851E-03, ]
pressure_GPa: -1.5111E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Pt]
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 14.45828440
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.533E-07; max= 26.883E-05
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= 7.410000000000 7.410000000000 7.410000000000 bohr
= 3.921203115652 3.921203115652 3.921203115652 angstroms
prteigrs : about to open file t17o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.61156 Average Vxc (hartree)= -0.53428
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 30, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-2.97605 -2.97605 -1.73075 -1.73075 -1.17016 -1.17016 -1.16551 -1.16551
0.31688 0.31688 0.42733 0.42733 0.46537 0.46537 0.50890 0.50890
0.53483 0.53483 0.57317 0.57317 1.15422 1.15422 1.22099 1.22099
1.30176 1.30176 1.35507 1.35507 1.48716 1.48717
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997
0.99953 0.99953 0.97893 0.97893 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.74974791074167E+01
hartree : 1.89033659421084E+01
xc : -2.29498598971806E+01
Ewald energy : -1.00235851013014E+02
psp_core : 4.69105642167867E+00
local_psp : -7.53315621157080E+01
non_local_psp : 7.56753091373127E+00
internal : -1.29857840640968E+02
'-kT*entropy' : -1.05205175393782E-02
total_energy : -1.29868361158507E+02
total_energy_eV : -3.53389782675326E+03
band_energy : -9.37509305081993E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.13619851E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.13619851E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.13619851E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5111E+02 GPa]
- sigma(1 1)= 1.51112152E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51112152E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.51112152E+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: 1, nkpt: 10, mband: 30, nsppol: 2, nspinor: 1, nspden: 2, mpw: 441, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+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:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.7050000 3.7050000 G(1)= -0.1349528 0.1349528 0.1349528
R(2)= 3.7050000 0.0000000 3.7050000 G(2)= 0.1349528 -0.1349528 0.1349528
R(3)= 3.7050000 3.7050000 0.0000000 G(3)= 0.1349528 0.1349528 -0.1349528
Unit cell volume ucvol= 1.0171726E+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= 24 24 24
ecut(hartree)= 20.000 => boxcut(ratio)= 2.27524
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= 25.883668 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/Pt-sp_r.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Pt-sp_r.psp8
- Pt ONCVPSP r_core= 1.41 1.46 1.41
- 78.00000 18.00000 160330 znucl, zion, pspdat
8 11 2 4 500 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
4.99000000000000 0.15000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 4 4
spin-orbit psp, extension_switch 3
nprojso 4 4
pspatm : epsatm= 26.50896575
--- l ekb(1:nproj) -->
0 2.331189 31.398658
1 7.045402 1.078520 0.020238 0.000035
2 2.621990 0.537937 0.017068 0.000225
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 1
spin-orbit 2
spin-orbit 2
spin-orbit 2
spin-orbit 2
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 434.219 434.205
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -129.67338765176 -1.30E+02 5.69E-01 9.25E+01 0.000
ETOT 2 -129.69425967362 -2.09E-02 2.03E-02 5.65E+01 0.000
ETOT 3 -129.70855753114 -1.43E-02 5.41E-03 1.25E-02 0.000
ETOT 4 -129.70856182606 -4.29E-06 7.87E-03 3.64E-04 0.000
ETOT 5 -129.70856189707 -7.10E-08 8.16E-03 2.21E-06 0.000
ETOT 6 -129.70856189728 -2.12E-10 3.63E-03 3.62E-08 0.000
ETOT 7 -129.70856189729 -3.64E-12 3.05E-03 2.06E-10 0.000
ETOT 8 -129.70856189729 -1.25E-12 8.37E-04 4.03E-14 0.000
At SCF step 8 vres2 = 4.03E-14 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.09827964E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.09827964E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.09827964E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7050000, 3.7050000, ]
- [ 3.7050000, 0.0000000, 3.7050000, ]
- [ 3.7050000, 3.7050000, 0.0000000, ]
lattice_lengths: [ 5.23966, 5.23966, 5.23966, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0171726E+02
convergence: {deltae: -1.251E-12, res2: 4.030E-14, residm: 8.370E-04, diffor: null, }
etotal : -1.29708562E+02
entropy : 0.00000000E+00
fermie : 6.08226458E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.09827964E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.09827964E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.09827964E-03, ]
pressure_GPa: -1.5000E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Pt]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 7.231354 7.231354 14.462709 0.000000
---------------------------------------------------------------------
Sum: 7.231354 7.231354 14.462709 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.581E-07; max= 83.699E-05
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= 7.410000000000 7.410000000000 7.410000000000 bohr
= 3.921203115652 3.921203115652 3.921203115652 angstroms
prteigrs : about to open file t17o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.60823 Average Vxc (hartree)= -0.53419
Magnetization (Bohr magneton)= 0.00000000E+00
Total spin up = 9.00000000E+00 Total spin down = 9.00000000E+00
Eigenvalues (hartree) for nkpt= 10 k points, SPIN UP:
kpt# 1, nband= 30, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-2.97867 -1.33678 -1.33190 -1.33149 0.31702 0.43349 0.48558 0.49641
0.53070 0.56644 1.15860 1.22198 1.31454 1.34990 1.49244 1.52946
1.60904 1.74377 1.84889 1.89663 2.03957 2.05288 2.22705 2.35300
2.37753 2.54743 2.63164 2.67027 2.74198 2.74920
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
0.99957 0.98492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 10 k points, SPIN DOWN:
kpt# 1, nband= 30, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-2.97867 -1.33678 -1.33190 -1.33149 0.31702 0.43349 0.48558 0.49641
0.53070 0.56644 1.15860 1.22198 1.31454 1.34990 1.49244 1.52946
1.60904 1.74377 1.84889 1.89663 2.03957 2.05288 2.22705 2.35300
2.37753 2.54743 2.63164 2.67027 2.74198 2.74920
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999
0.99957 0.98492 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.73600786190338E+01
hartree : 1.88901583817255E+01
xc : -2.29429435509586E+01
Ewald energy : -1.00235851013014E+02
psp_core : 4.69105642167867E+00
local_psp : -7.52595063194819E+01
non_local_psp : 7.79954279672449E+00
internal : -1.29697464664292E+02
'-kT*entropy' : -1.10972329941733E-02
total_energy : -1.29708561897287E+02
total_energy_eV : -3.52954946771564E+03
band_energy : -9.23151222251328E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.09827964E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.09827964E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.09827964E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5000E+02 GPa]
- sigma(1 1)= 1.49996540E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.49996540E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.49996540E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.4100000000E+00 7.4100000000E+00 7.4100000000E+00 Bohr
amu 1.95080000E+02
bs_loband1 0
bs_loband2 0 0
ecut 2.00000000E+01 Hartree
etotal1 -1.2986836116E+02
etotal2 -1.2970856190E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc 11
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.96400000E+01
P mkmem 10
natom 1
nband1 30
nband2 30
ndtset 2
ngfft 24 24 24
nkpt 10
nspden1 1
nspden2 2
nspinor1 2
nspinor2 1
nsppol1 1
nsppol2 2
nsym 48
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999965 0.999965 0.999535 0.999535
0.978932 0.978932 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999997 0.999997 0.999935 0.999935 0.548732 0.548732
0.000972 0.000972 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999998 0.999998 0.999187 0.999187 0.908109 0.908109
0.417485 0.417485 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999889 0.999889 0.956226 0.956226
0.000685 0.000685 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999984 0.999984 0.999095 0.999095
0.512018 0.512018 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.999910 0.999910 0.917287 0.917287
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.998917 0.998917 0.951651 0.951651 0.258616 0.258616
0.000037 0.000037 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999999 0.998323 0.998323 0.521375 0.521375
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.999994 0.999994 0.998664 0.998664
0.997095 0.997095 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999996 0.999996 0.999942 0.999942 0.951962 0.951962
0.722279 0.722279 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999995 0.999986 0.999571 0.984917 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999997 0.999926 0.471484 0.000786 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999995 0.999181 0.724464 0.716924 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999885 0.947097 0.000659 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999991 0.999136 0.543954 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999899 0.911790 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 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.997039 0.934276 0.283417 0.000026 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.998109 0.478041 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 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999998 0.999998 0.998558 0.998557 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
0.999999 0.999872 0.880030 0.880005 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999995 0.999986 0.999571 0.984917 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999997 0.999926 0.471484 0.000786 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999995 0.999181 0.724464 0.716924 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.999885 0.947097 0.000659 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999991 0.999136 0.543954 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.999899 0.911790 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 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.997039 0.934276 0.283417 0.000026 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999999 0.998109 0.478041 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 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999998 0.999998 0.998558 0.998557 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 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
0.999999 0.999872 0.880030 0.880005 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 0.000000 0.000000 0.000000 0.000000
occopt 3
prtdos1 5
prtdos2 4
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
spnorbscl1 9.9999999000E-01
spnorbscl2 1.0000000000E+00
strten1 5.1361985132E-03 5.1361985132E-03 5.1361985132E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.0982796368E-03 5.0982796368E-03 5.0982796368E-03
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
tolvrs 1.00000000E-10
typat 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 78.00000
================================================================================
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 19.5 wall= 19.6
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.5 wall= 19.6
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