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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t49/t49.abi
- output file -> t49.abo
- root for input files -> t49i
- root for output files -> t49o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 152 nfft = 6144 nkpt = 1
================================================================================
P This job should need less than 3.647 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 152 nfft = 6144 nkpt = 1
================================================================================
P This job should need less than 3.647 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 152 nfft = 6144 nkpt = 1
================================================================================
P This job should need less than 3.647 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 6.0000000000E+00 6.0000000000E+00 Bohr
amu 2.80855000E+01
chksymtnons 0
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 7.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
istwfk 2
ixc 23
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 5 3
ndtset 3
ngfft 24 16 16
nkpt 1
nspden 2
nsppol 2
nstep 25
nsym 16
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000
occopt 2
spgroup 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-14
typat 1 1
xangst1 -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xangst2 -1.1223848594E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xangst3 -1.1234432138E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xcart1 -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 -2.1210000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xcart3 -2.1230000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 -2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
xred2 -2.1210000000E-01 0.0000000000E+00 0.0000000000E+00
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
xred3 -2.1230000000E-01 0.0000000000E+00 0.0000000000E+00
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 14.00000
================================================================================
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: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 152, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 16 16
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01510
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si_WC.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si_WC.fhi
- OPIUM generated Si potential
- 14.00000 4.00000 50618 znucl, zion, pspdat
6 23 2 1 1113 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm : epsatm= 20.81273898
--- l ekb(1:nproj) -->
0 3.724826
2 -2.269272
pspatm: atomic psp has been read and splines computed
3.33003824E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 303.000 303.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.7825285415964 -7.783E+00 2.553E-02 1.110E+01
ETOT 2 -7.7925436746467 -1.002E-02 5.635E-07 4.674E+00
ETOT 3 -7.7939198059022 -1.376E-03 1.412E-04 5.612E-01
ETOT 4 -7.7941286947602 -2.089E-04 7.528E-06 1.171E-01
ETOT 5 -7.7941226839416 6.011E-06 4.190E-06 1.786E-01
ETOT 6 -7.7941794262766 -5.674E-05 3.090E-06 1.166E-03
ETOT 7 -7.7941798260248 -3.997E-07 7.613E-09 1.656E-04
ETOT 8 -7.7941799215684 -9.554E-08 5.263E-09 1.541E-05
ETOT 9 -7.7941799280452 -6.477E-09 8.427E-11 6.125E-07
ETOT 10 -7.7941799282374 -1.921E-10 7.571E-12 8.464E-08
ETOT 11 -7.7941799282740 -3.668E-11 1.406E-13 1.625E-09
ETOT 12 -7.7941799282743 -2.780E-13 3.281E-14 6.730E-10
ETOT 13 -7.7941799282745 -2.238E-13 9.082E-15 6.380E-12
ETOT 14 -7.7941799282745 -7.994E-15 3.332E-17 1.696E-12
ETOT 15 -7.7941799282745 2.043E-14 3.510E-18 3.726E-13
ETOT 16 -7.7941799282745 -1.688E-14 2.420E-18 9.397E-14
ETOT 17 -7.7941799282746 -2.842E-14 1.824E-19 4.903E-15
At SCF step 17 vres2 = 4.90E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22761701E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.99515559E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.99515559E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: -2.842E-14, res2: 4.903E-15, residm: 1.824E-19, diffor: null, }
etotal : -7.79417993E+00
entropy : 0.00000000E+00
fermie : 9.30353290E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.22761701E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.99515559E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.99515559E-04, ]
pressure_GPa: -1.4478E+01
xred :
- [ -2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
- [ 2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -3.59695326E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.59695326E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.59695326E-02, max: 3.59695326E-02, mean: 3.59695326E-02, }
...
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 1.004670 0.559491 1.564161 0.445178
2 2.00000 1.004670 0.559491 1.564161 0.445178
---------------------------------------------------------------------
Sum: 2.009340 1.118983 3.128322 0.890357
Total magnetization (from the atomic spheres): 0.890357
Total magnetization (exact up - dn): 2.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 72.182E-21; max= 18.243E-20
reduced coordinates (array xred) for 2 atoms
-0.212200000000 0.000000000000 0.000000000000
0.212200000000 0.000000000000 0.000000000000
rms dE/dt= 2.0767E-01; max dE/dt= 3.5970E-01; dE/dt below (all hartree)
1 0.359695325717 0.000000000000 0.000000000000
2 -0.359695325717 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.12291403662798 0.00000000000000 0.00000000000000
2 1.12291403662798 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03596953257166 -0.00000000000000 -0.00000000000000
2 0.03596953257166 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0767019E-02 3.5969533E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.84962757689478 -0.00000000000000 -0.00000000000000
2 1.84962757689478 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0678830E+00 1.8496276E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t49o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.09304 Average Vxc (hartree)= -0.30607
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37988 -0.20001 -0.12970 0.09304 0.09304
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33934 -0.16008 -0.11187
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.74841096736049E+00
hartree : 5.18155006169239E-01
xc : -2.23440476574906E+00
Ewald energy : -7.74556193811080E+00
psp_core : 9.25010621405500E-01
local_psp : -2.16717522946520E+00
non_local_psp : 1.61385410115256E-01
total_energy : -7.79417992827457E+00
total_energy_eV : -2.12090421902187E+02
band_energy : -1.13480356802873E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22761701E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.99515559E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.99515559E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4478E+01 GPa]
- sigma(1 1)= -3.61177334E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.35225559E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.35225559E+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: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 152, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 16 16
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01510
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t49o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 303.000 303.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.7941432959361 -7.794E+00 8.902E-13 1.858E-03
ETOT 2 -7.7941438727895 -5.769E-07 1.816E-14 9.679E-05
ETOT 3 -7.7941439015655 -2.878E-08 1.633E-09 1.728E-06
ETOT 4 -7.7941439016853 -1.198E-10 7.536E-12 3.144E-09
ETOT 5 -7.7941439016871 -1.748E-12 8.149E-14 7.035E-10
ETOT 6 -7.7941439016876 -5.347E-13 9.978E-15 4.072E-11
ETOT 7 -7.7941439016876 -1.688E-14 8.539E-16 1.385E-12
ETOT 8 -7.7941439016876 1.865E-14 1.373E-18 5.011E-13
ETOT 9 -7.7941439016876 -2.487E-14 7.848E-18 1.711E-14
ETOT 10 -7.7941439016876 1.421E-14 2.656E-19 4.787E-15
At SCF step 10 vres2 = 4.79E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23972801E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.99497547E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.99497547E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: 1.421E-14, res2: 4.787E-15, residm: 2.656E-19, diffor: null, }
etotal : -7.79414390E+00
entropy : 0.00000000E+00
fermie : 9.29843639E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.23972801E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.99497547E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.99497547E-04, ]
pressure_GPa: -1.4466E+01
xred :
- [ -2.1210E-01, 0.0000E+00, 0.0000E+00, Si]
- [ 2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -3.60842292E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.60842292E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.60842292E-02, max: 3.60842292E-02, mean: 3.60842292E-02, }
...
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 0.999147 0.555980 1.555127 0.443168
2 2.00000 1.004758 0.559548 1.564307 0.445210
---------------------------------------------------------------------
Sum: 2.003906 1.115528 3.119434 0.888378
Total magnetization (from the atomic spheres): 0.888378
Total magnetization (exact up - dn): 2.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 88.857E-21; max= 26.564E-20
reduced coordinates (array xred) for 2 atoms
-0.212100000000 0.000000000000 0.000000000000
0.212200000000 0.000000000000 0.000000000000
rms dE/dt= 2.0833E-01; max dE/dt= 3.6084E-01; dE/dt below (all hartree)
1 0.360842292270 0.000000000000 0.000000000000
2 -0.360842292270 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.12238485941939 0.00000000000000 0.00000000000000
2 1.12291403662798 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03608422922701 -0.00000000000000 -0.00000000000000
2 0.03608422922701 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0833239E-02 3.6084229E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.85552551555407 -0.00000000000000 -0.00000000000000
2 1.85552551555407 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0712882E+00 1.8555255E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t49o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.09298 Average Vxc (hartree)= -0.30607
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37993 -0.20000 -0.12968 0.09298 0.09298
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33938 -0.16008 -0.11185
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.74861161596838E+00
hartree : 5.18537417533315E-01
xc : -2.23447790477209E+00
Ewald energy : -7.74501385898507E+00
psp_core : 9.25010621405500E-01
local_psp : -2.16817740785543E+00
non_local_psp : 1.61365615017767E-01
total_energy : -7.79414390168763E+00
total_energy_eV : -2.12089441568900E+02
band_energy : -1.13495572170167E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23972801E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.99497547E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.99497547E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4466E+01 GPa]
- sigma(1 1)= -3.64740511E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.35220260E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.35220260E+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: 1, mband: 5, nsppol: 2, nspinor: 1, nspden: 2, mpw: 152, }
cutoff_energies: {ecut: 7.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 16 16
ecut(hartree)= 7.000 => boxcut(ratio)= 2.01510
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t49o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 303.000 303.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.7942152341489 -7.794E+00 8.874E-13 1.859E-03
ETOT 2 -7.7942158117533 -5.776E-07 1.808E-14 9.596E-05
ETOT 3 -7.7942158404701 -2.872E-08 1.629E-09 1.483E-06
ETOT 4 -7.7942158405872 -1.171E-10 7.658E-12 3.103E-09
ETOT 5 -7.7942158405890 -1.729E-12 5.916E-14 6.810E-10
ETOT 6 -7.7942158405895 -4.974E-13 1.242E-14 3.863E-11
ETOT 7 -7.7942158405895 -8.882E-15 6.652E-16 1.423E-12
ETOT 8 -7.7942158405895 -1.155E-14 2.150E-18 4.436E-13
ETOT 9 -7.7942158405895 -7.994E-15 3.293E-18 2.166E-14
ETOT 10 -7.7942158405895 -1.066E-14 6.433E-19 7.973E-15
At SCF step 10 vres2 = 7.97E-15 < tolvrs= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21553222E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.99533355E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.99533355E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: -1.066E-14, res2: 7.973E-15, residm: 6.433E-19, diffor: null, }
etotal : -7.79421584E+00
entropy : 0.00000000E+00
fermie : 9.30862235E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.21553222E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.99533355E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.99533355E-04, ]
pressure_GPa: -1.4490E+01
xred :
- [ -2.1230E-01, 0.0000E+00, 0.0000E+00, Si]
- [ 2.1220E-01, 0.0000E+00, 0.0000E+00, Si]
cartesian_forces: # hartree/bohr
- [ -3.58547338E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.58547338E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.58547338E-02, max: 3.58547338E-02, mean: 3.58547338E-02, }
...
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 1.004737 0.559474 1.564212 0.445263
2 2.00000 1.004581 0.559434 1.564016 0.445147
---------------------------------------------------------------------
Sum: 2.009319 1.118909 3.128228 0.890410
Total magnetization (from the atomic spheres): 0.890410
Total magnetization (exact up - dn): 2.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.352E-20; max= 64.328E-20
reduced coordinates (array xred) for 2 atoms
-0.212300000000 0.000000000000 0.000000000000
0.212200000000 0.000000000000 0.000000000000
rms dE/dt= 2.0701E-01; max dE/dt= 3.5855E-01; dE/dt below (all hartree)
1 0.358547338145 0.000000000000 0.000000000000
2 -0.358547338145 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -1.12344321383657 0.00000000000000 0.00000000000000
2 1.12291403662798 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03585473381453 -0.00000000000000 -0.00000000000000
2 0.03585473381453 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0700740E-02 3.5854734E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.84372438795118 -0.00000000000000 -0.00000000000000
2 1.84372438795118 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0644748E+00 1.8437244E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t49o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.09309 Average Vxc (hartree)= -0.30608
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37983 -0.20002 -0.12972 0.09309 0.09309
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.33931 -0.16008 -0.11188
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.74821052218749E+00
hartree : 5.17773066486579E-01
xc : -2.23433172001195E+00
Ewald energy : -7.74610925281216E+00
psp_core : 9.25010621405500E-01
local_psp : -2.16617437639886E+00
non_local_psp : 1.61405298553900E-01
total_energy : -7.79421584058950E+00
total_energy_eV : -2.12091399125973E+02
band_energy : -1.13465163183505E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21553222E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.99533355E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.99533355E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4490E+01 GPa]
- sigma(1 1)= -3.57621865E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.35230795E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.35230795E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 6.0000000000E+00 6.0000000000E+00 Bohr
amu 2.80855000E+01
chksymtnons 0
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 7.00000000E+00 Hartree
etotal1 -7.7941799283E+00
etotal2 -7.7941439017E+00
etotal3 -7.7942158406E+00
fcart1 -3.5969532572E-02 -0.0000000000E+00 -0.0000000000E+00
3.5969532572E-02 -0.0000000000E+00 -0.0000000000E+00
fcart2 -3.6084229227E-02 -0.0000000000E+00 -0.0000000000E+00
3.6084229227E-02 -0.0000000000E+00 -0.0000000000E+00
fcart3 -3.5854733815E-02 -0.0000000000E+00 -0.0000000000E+00
3.5854733815E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
istwfk 2
ixc 23
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 5 3
ndtset 3
ngfft 24 16 16
nkpt 1
nspden 2
nsppol 2
nstep 25
nsym 16
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000
occopt 2
spgroup 123
strten1 -1.2276170145E-04 7.9951555912E-04 7.9951555912E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.2397280060E-04 7.9949754736E-04 7.9949754736E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -1.2155322189E-04 7.9953335453E-04 7.9953335453E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0001000 0.0000000 0.0000000
0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0001000 0.0000000 0.0000000
-0.0001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-14
typat 1 1
xangst1 -1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xangst2 -1.1223848594E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xangst3 -1.1234432138E+00 0.0000000000E+00 0.0000000000E+00
1.1229140366E+00 0.0000000000E+00 0.0000000000E+00
xcart1 -2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 -2.1210000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xcart3 -2.1230000000E+00 0.0000000000E+00 0.0000000000E+00
2.1220000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 -2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
xred2 -2.1210000000E-01 0.0000000000E+00 0.0000000000E+00
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
xred3 -2.1230000000E-01 0.0000000000E+00 0.0000000000E+00
2.1220000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 14.00000
================================================================================
- 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] 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
-
- [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= 1.4 wall= 2.2
================================================================================
Calculation completed.
.Delivered 78 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 2.2
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