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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t44/t44.abi
- output file -> t44.abo
- root for input files -> t44i
- root for output files -> t44o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 66 nfft = 1728 nkpt = 10
================================================================================
P This job should need less than 1.800 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 77 nfft = 1728 nkpt = 10
================================================================================
P This job should need less than 1.816 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.096 Mbytes ; DEN or POT disk file : 0.015 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 7.3200000000E+00 7.3200000000E+00 7.3200000000E+00 Bohr
amu 7.49215900E+01
dilatmx1 1.00000000E+00
dilatmx2 1.05000000E+00
ecut 3.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getxred1 0
getxred2 1
intxc 1
ionmov 2
jdtset 1 2
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.79424170E+01
P mkmem 10
natom 2
nband 8
ndtset 2
ngfft 12 12 12
nkpt 10
nstep 20
nsym 12
ntime 20
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000
occopt 4
optcell1 0
optcell2 2
optforces 1
rprim 5.5097547736E-01 0.0000000000E+00 8.3452143372E-01
-2.7548773868E-01 4.7715876026E-01 8.3452143372E-01
-2.7548773868E-01 -4.7715876026E-01 8.3452143372E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0
1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0
0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0
toldff 5.00000000E-05
tolmxf 5.00000000E-04
tsmear 6.00000000E-02 Hartree
typat 1 1
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst 2.3897565398E-17 -6.7899417080E-17 2.2013891394E+00
-2.3897565398E-17 6.7899417080E-17 -2.2013891394E+00
xcart 4.5159853845E-17 -1.2831130286E-16 4.1600225854E+00
-4.5159853845E-17 1.2831130286E-16 -4.1600225854E+00
xred 2.2700000000E-01 2.2700000000E-01 2.2700000000E-01
-2.2700000000E-01 -2.2700000000E-01 -2.2700000000E-01
znucl 33.00000
================================================================================
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: 2, nkpt: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 66, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 6.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, 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)= 4.0331405 0.0000000 6.1086969 G(1)= 0.1652972 0.0000000 0.0545670
R(2)= -2.0165702 3.4928021 6.1086969 G(2)= -0.0826486 0.1431515 0.0545670
R(3)= -2.0165702 -3.4928021 6.1086969 G(3)= -0.0826486 -0.1431515 0.0545670
Unit cell volume ucvol= 2.5815894E+02 bohr^3
Angles (23,13,12)= 5.70000000E+01 5.70000000E+01 5.70000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10694
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 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 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
5.21099120E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 63.500 63.485
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.363453378855 -1.236E+01 9.800E-03 1.502E+00 5.978E-03 5.978E-03
ETOT 2 -12.367949905029 -4.497E-03 2.984E-04 5.568E-02 7.061E-03 1.083E-03
ETOT 3 -12.368117167543 -1.673E-04 3.651E-04 1.536E-04 1.359E-03 2.442E-03
ETOT 4 -12.368117518629 -3.511E-07 1.574E-04 1.348E-06 9.314E-05 2.349E-03
ETOT 5 -12.368117524553 -5.925E-09 1.620E-04 2.184E-08 1.703E-06 2.350E-03
ETOT 6 -12.368117526109 -1.556E-09 6.921E-05 2.609E-10 9.477E-07 2.351E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.477E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.72598384E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.72598384E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.22846730E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0331405, 0.0000000, 6.1086969, ]
- [ -2.0165702, 3.4928021, 6.1086969, ]
- [ -2.0165702, -3.4928021, 6.1086969, ]
lattice_lengths: [ 7.32000, 7.32000, 7.32000, ]
lattice_angles: [ 57.000, 57.000, 57.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5815894E+02
convergence: {deltae: -1.556E-09, res2: 2.609E-10, residm: 6.921E-05, diffor: 9.477E-07, }
etotal : -1.23681175E+01
entropy : 0.00000000E+00
fermie : 1.46108189E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.72598384E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.72598384E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.22846730E-06, ]
pressure_GPa: 1.7922E+00
xred :
- [ 2.2700E-01, 2.2700E-01, 2.2700E-01, As]
- [ -2.2700E-01, -2.2700E-01, -2.2700E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.91165324E-19, -1.18591626E-20, 2.35134478E-03, ]
- [ 1.91165324E-19, 1.18591626E-20, -2.35134478E-03, ]
force_length_stats: {min: 2.35134478E-03, max: 2.35134478E-03, mean: 2.35134478E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.02835180
2 2.00000 2.02835180
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.51598538453139E-17 -1.28311302864027E-16 4.16002258539523E+00
-4.51598538453139E-17 1.28311302864027E-16 -4.16002258539523E+00
Reduced coordinates (xred)
2.27000000000000E-01 2.27000000000000E-01 2.27000000000000E-01
-2.27000000000000E-01 -2.27000000000000E-01 -2.27000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.35134E-03 1.35755E-03 (free atoms)
-1.91165323822651E-19 -1.18591625937327E-20 2.35134477883693E-03
1.91165323822651E-19 1.18591625937327E-20 -2.35134477883693E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.43636525492112E-02 -1.43636525492112E-02 -1.43636525492112E-02
1.43636525492112E-02 1.43636525492112E-02 1.43636525492112E-02
Total energy (etotal) [Ha]= -1.23681175261090E+01
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368127758830 -1.237E+01 2.915E-05 2.874E-05 2.204E-04 2.131E-03
ETOT 2 -12.368127864980 -1.062E-07 1.185E-05 2.631E-07 8.162E-05 2.049E-03
ETOT 3 -12.368127865755 -7.747E-10 1.288E-05 1.308E-08 3.344E-06 2.046E-03
ETOT 4 -12.368127865873 -1.181E-10 4.744E-06 1.249E-10 1.001E-06 2.045E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.001E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.60186175E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.60186175E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.69516735E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0331405, 0.0000000, 6.1086969, ]
- [ -2.0165702, 3.4928021, 6.1086969, ]
- [ -2.0165702, -3.4928021, 6.1086969, ]
lattice_lengths: [ 7.32000, 7.32000, 7.32000, ]
lattice_angles: [ 57.000, 57.000, 57.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5815894E+02
convergence: {deltae: -1.181E-10, res2: 1.249E-10, residm: 4.744E-06, diffor: 1.001E-06, }
etotal : -1.23681279E+01
entropy : 0.00000000E+00
fermie : 1.45992972E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.60186175E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.60186175E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.69516735E-06, ]
pressure_GPa: 1.7430E+00
xred :
- [ 2.2713E-01, 2.2713E-01, 2.2713E-01, As]
- [ -2.2713E-01, -2.2713E-01, -2.2713E-01, As]
cartesian_forces: # hartree/bohr
- [ 7.49328702E-20, -2.30452571E-19, 2.04502151E-03, ]
- [ -7.49328702E-20, 2.30452571E-19, -2.04502151E-03, ]
force_length_stats: {min: 2.04502151E-03, max: 2.04502151E-03, mean: 2.04502151E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.02793528
2 2.00000 2.02793528
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.68132856516814E-17 -1.51062766233219E-16 4.16237393017407E+00
-4.68132856516814E-17 1.51062766233219E-16 -4.16237393017407E+00
Reduced coordinates (xred)
2.27128305857442E-01 2.27128305857442E-01 2.27128305857442E-01
-2.27128305857442E-01 -2.27128305857442E-01 -2.27128305857442E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04502E-03 1.18069E-03 (free atoms)
7.49328702300169E-20 -2.30452571157613E-19 2.04502151344011E-03
-7.49328702300169E-20 2.30452571157613E-19 -2.04502151344011E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.24924165690602E-02 -1.24924165690602E-02 -1.24924165690602E-02
1.24924165690602E-02 1.24924165690602E-02 1.24924165690602E-02
Total energy (etotal) [Ha]= -1.23681278658733E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.03398E-05
Relative =-8.36001E-07
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368155288676 -1.237E+01 1.184E-05 1.256E-03 1.500E-03 5.449E-04
ETOT 2 -12.368159852079 -4.563E-06 3.653E-06 1.159E-05 5.223E-04 2.261E-05
ETOT 3 -12.368159880268 -2.819E-08 4.430E-06 5.604E-07 2.387E-05 1.263E-06
ETOT 4 -12.368159881583 -1.315E-09 1.458E-06 5.228E-09 6.516E-06 7.779E-06
At SCF step 4, forces are converged :
for the second time, max diff in force= 6.516E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.77815105E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.77815105E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.15725014E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0331405, 0.0000000, 6.1086969, ]
- [ -2.0165702, 3.4928021, 6.1086969, ]
- [ -2.0165702, -3.4928021, 6.1086969, ]
lattice_lengths: [ 7.32000, 7.32000, 7.32000, ]
lattice_angles: [ 57.000, 57.000, 57.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5815894E+02
convergence: {deltae: -1.315E-09, res2: 5.228E-09, residm: 1.458E-06, diffor: 6.516E-06, }
etotal : -1.23681599E+01
entropy : 0.00000000E+00
fermie : 1.45135791E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.77815105E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.77815105E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.15725014E-05, ]
pressure_GPa: 1.4121E+00
xred :
- [ 2.2798E-01, 2.2798E-01, 2.2798E-01, As]
- [ -2.2798E-01, -2.2798E-01, -2.2798E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.64029609E-22, 3.07839276E-22, -7.77869172E-06, ]
- [ 1.64029609E-22, -3.07839276E-22, 7.77869172E-06, ]
force_length_stats: {min: 7.77869172E-06, max: 7.77869172E-06, mean: 7.77869172E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.07267207
2 2.00000 2.07267207
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
5.51589463039454E-17 -1.11171496526733E-16 4.17807156467142E+00
-5.51589463039454E-17 1.11171496526733E-16 -4.17807156467142E+00
Reduced coordinates (xred)
2.27984878858610E-01 2.27984878858610E-01 2.27984878858610E-01
-2.27984878858610E-01 -2.27984878858610E-01 -2.27984878858610E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.77869E-06 4.49103E-06 (free atoms)
-1.64029608692476E-22 3.07839275844269E-22 -7.77869172025411E-06
1.64029608692476E-22 -3.07839275844269E-22 7.77869172025411E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.75176699575389E-05 4.75176699575389E-05 4.75176699575389E-05
-4.75176699575389E-05 -4.75176699575389E-05 -4.75176699575389E-05
Total energy (etotal) [Ha]= -1.23681598815834E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.20157E-05
Relative =-2.58856E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 7.7787E-06 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.429E-09; max= 14.577E-07
reduced coordinates (array xred) for 2 atoms
0.227984878859 0.227984878859 0.227984878859
-0.227984878859 -0.227984878859 -0.227984878859
rms dE/dt= 4.7518E-05; max dE/dt= 4.7518E-05; dE/dt below (all hartree)
1 0.000047517670 0.000047517670 0.000047517670
2 -0.000047517670 -0.000047517670 -0.000047517670
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 2.21094024788208
2 -0.00000000000000 0.00000000000000 -2.21094024788208
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000777869172
2 0.00000000000000 -0.00000000000000 0.00000777869172
frms,max,avg= 4.4910298E-06 7.7786917E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00039999637719
2 0.00000000000000 -0.00000000000000 0.00039999637719
frms,max,avg= 2.3093802E-04 3.9999638E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.320000000000 7.320000000000 7.320000000000 bohr
= 3.873577166879 3.873577166879 3.873577166879 angstroms
prteigrs : about to open file t44o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14514 Average Vxc (hartree)= -0.37178
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.41551 -0.04140 0.02966 0.02966 0.14302 0.20546 0.22216 0.22216
occupation numbers for kpt# 1
2.00000 2.00029 2.04531 2.04531 0.90144 0.00773 0.00029 0.00029
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.19012847381481E+00
hartree : 4.35794735504644E-01
xc : -3.14387356674532E+00
Ewald energy : -1.38914674899181E+01
psp_core : 2.01852054868520E+00
local_psp : -2.06096742227733E+00
non_local_psp : 7.74081318865193E-02
internal : -1.23744565890496E+01
'-kT*entropy' : 6.29670746619883E-03
total_energy : -1.23681598815834E+01
total_energy_eV : -3.36554746179619E+02
band_energy : -1.02337242562726E+00
...
rms coord change= 9.8488E-04 atom, delta coord (reduced):
1 0.000984878859 0.000984878859 0.000984878859
2 -0.000984878859 -0.000984878859 -0.000984878859
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.77815105E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.77815105E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.15725014E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.4121E+00 GPa]
- sigma(1 1)= -2.28841066E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.28841066E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.40474687E-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: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 6.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
find_getdtset : getxred/=0, take data from output of dataset with index 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0331405 0.0000000 6.1086969 G(1)= 0.1652972 0.0000000 0.0545670
R(2)= -2.0165702 3.4928021 6.1086969 G(2)= -0.0826486 0.1431515 0.0545670
R(3)= -2.0165702 -3.4928021 6.1086969 G(3)= -0.0826486 -0.1431515 0.0545670
Unit cell volume ucvol= 2.5815894E+02 bohr^3
Angles (23,13,12)= 5.70000000E+01 5.70000000E+01 5.70000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.308 => boxcut(ratio)= 2.00661
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 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 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t44o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 74.188 74.141
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368159881621 -1.237E+01 5.665E-07 9.975E-11 7.551E-06 7.551E-06
ETOT 2 -12.368159881632 -1.148E-11 2.189E-07 4.980E-12 1.686E-08 7.568E-06
ETOT 3 -12.368159881635 -2.649E-12 2.569E-07 7.142E-14 3.238E-09 7.565E-06
At SCF step 3, forces are converged :
for the second time, max diff in force= 3.238E-09 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.77861471E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.77861471E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.15760338E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0331405, 0.0000000, 6.1086969, ]
- [ -2.0165702, 3.4928021, 6.1086969, ]
- [ -2.0165702, -3.4928021, 6.1086969, ]
lattice_lengths: [ 7.32000, 7.32000, 7.32000, ]
lattice_angles: [ 57.000, 57.000, 57.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5815894E+02
convergence: {deltae: -2.649E-12, res2: 7.142E-14, residm: 2.569E-07, diffor: 3.238E-09, }
etotal : -1.23681599E+01
entropy : 0.00000000E+00
fermie : 1.45135239E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.77861471E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.77861471E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.15760338E-05, ]
pressure_GPa: 1.4122E+00
xred :
- [ 2.2798E-01, 2.2798E-01, 2.2798E-01, As]
- [ -2.2798E-01, -2.2798E-01, -2.2798E-01, As]
cartesian_forces: # hartree/bohr
- [ 4.73910769E-23, -2.63412613E-22, -7.56491642E-06, ]
- [ -4.73910769E-23, 2.63412613E-22, 7.56491642E-06, ]
force_length_stats: {min: 7.56491642E-06, max: 7.56491642E-06, mean: 7.56491642E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.07267188
2 2.00000 2.07267188
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
5.51589463039454E-17 -1.11171496526733E-16 4.17807156467142E+00
-5.51589463039454E-17 1.11171496526733E-16 -4.17807156467142E+00
Reduced coordinates (xred)
2.27984878858610E-01 2.27984878858610E-01 2.27984878858610E-01
-2.27984878858610E-01 -2.27984878858610E-01 -2.27984878858610E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.56492E-06 4.36761E-06 (free atoms)
4.73910769424769E-23 -2.63412612830720E-22 -7.56491641730710E-06
-4.73910769424769E-23 2.63412612830720E-22 7.56491641730710E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.62117814282302E-05 4.62117814282302E-05 4.62117814282302E-05
-4.62117814282302E-05 -4.62117814282302E-05 -4.62117814282302E-05
Scale of Primitive Cell (acell) [bohr]
7.32000000000000E+00 7.32000000000000E+00 7.32000000000000E+00
Real space primitive translations (rprimd) [bohr]
4.03314049430555E+00 0.00000000000000E+00 6.10869689485350E+00
-2.01657024715277E+00 3.49280212510033E+00 6.10869689485350E+00
-2.01657024715277E+00 -3.49280212510033E+00 6.10869689485350E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.58158937388749E+02
Angles (23,13,12)= [degrees]
5.70000000000000E+01 5.70000000000000E+01 5.70000000000000E+01
Lengths [Bohr]
7.32000000000000E+00 7.32000000000000E+00 7.32000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-7.77861471053121E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -7.77861471053139E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.15760338014678E-05
Total energy (etotal) [Ha]= -1.23681598816346E+01
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368230329388 -1.237E+01 6.562E-07 8.694E-04 1.468E-04 1.392E-04
ETOT 2 -12.368233153255 -2.824E-06 1.342E-07 1.195E-05 3.856E-04 2.464E-04
ETOT 3 -12.368233179675 -2.642E-08 6.909E-08 5.712E-07 2.024E-05 2.666E-04
ETOT 4 -12.368233180802 -1.127E-09 6.304E-08 3.968E-09 3.774E-06 2.704E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 3.774E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.05569186E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.05569186E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.43976935E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0425522, 0.0000000, 6.1065755, ]
- [ -2.0212761, 3.5009529, 6.1065755, ]
- [ -2.0212761, -3.5009529, 6.1065755, ]
lattice_lengths: [ 7.32342, 7.32342, 7.32342, ]
lattice_angles: [ 57.116, 57.116, 57.116, ] # degrees, (23, 13, 12)
lattice_volume: 2.5927514E+02
convergence: {deltae: -1.127E-09, res2: 3.968E-09, residm: 6.304E-08, diffor: 3.774E-06, }
etotal : -1.23682332E+01
entropy : 0.00000000E+00
fermie : 1.43262539E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.05569186E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.05569186E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.43976935E-05, ]
pressure_GPa: 5.5622E-01
xred :
- [ 2.2798E-01, 2.2798E-01, 2.2798E-01, As]
- [ -2.2798E-01, -2.2798E-01, -2.2798E-01, As]
cartesian_forces: # hartree/bohr
- [ 4.39657960E-20, 2.05764804E-20, -2.70396211E-04, ]
- [ -4.39657960E-20, -2.05764804E-20, 2.70396211E-04, ]
force_length_stats: {min: 2.70396211E-04, max: 2.70396211E-04, mean: 2.70396211E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.03041026
2 2.00000 2.03041026
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.51604919482657E-17 1.39451894553048E-16 4.17661303745243E+00
-1.51604919482657E-17 -1.39451894553048E-16 -4.17661303745243E+00
Reduced coordinates (xred)
2.27984466063729E-01 2.27984466063729E-01 2.27984466063729E-01
-2.27984466063729E-01 -2.27984466063729E-01 -2.27984466063729E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.70396E-04 1.56113E-04 (free atoms)
4.39657959893109E-20 2.05764804357499E-20 -2.70396210860521E-04
-4.39657959893109E-20 -2.05764804357499E-20 2.70396210860521E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.65119486582637E-03 1.65119486582637E-03 1.65119486582637E-03
-1.65119486582637E-03 -1.65119486582637E-03 -1.65119486582637E-03
Scale of Primitive Cell (acell) [bohr]
7.32342077757241E+00 7.32342077757241E+00 7.32342077757241E+00
Real space primitive translations (rprimd) [bohr]
4.04255216809914E+00 0.00000000000000E+00 6.10657546040137E+00
-2.02127608404957E+00 3.50095287369772E+00 6.10657546040137E+00
-2.02127608404957E+00 -3.50095287369772E+00 6.10657546040137E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.59275141953338E+02
Angles (23,13,12)= [degrees]
5.71160932536926E+01 5.71160932536926E+01 5.71160932536926E+01
Lengths [Bohr]
7.32342077757241E+00 7.32342077757241E+00 7.32342077757241E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-4.05569185825865E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -4.05569185825874E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.43976935074622E-05
Total energy (etotal) [Ha]= -1.23682331808021E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.32992E-05
Relative =-5.92642E-06
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368265951026 -1.237E+01 2.119E-06 1.552E-03 4.033E-04 1.329E-04
ETOT 2 -12.368271098733 -5.148E-06 1.111E-06 2.038E-05 4.637E-04 3.308E-04
ETOT 3 -12.368271145426 -4.669E-08 5.530E-07 1.061E-06 2.026E-05 3.511E-04
ETOT 4 -12.368271147596 -2.170E-09 5.351E-07 7.529E-09 4.594E-06 3.557E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.594E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.32717219E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.32717219E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.55375377E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0545882, 0.0000000, 6.0964974, ]
- [ -2.0272941, 3.5113764, 6.0964974, ]
- [ -2.0272941, -3.5113764, 6.0964974, ]
lattice_lengths: [ 7.32168, 7.32168, 7.32168, ]
lattice_angles: [ 57.317, 57.317, 57.317, ] # degrees, (23, 13, 12)
lattice_volume: 2.6039088E+02
convergence: {deltae: -2.170E-09, res2: 7.529E-09, residm: 5.351E-07, diffor: 4.594E-06, }
etotal : -1.23682711E+01
entropy : 0.00000000E+00
fermie : 1.41267933E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.32717219E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.32717219E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.55375377E-05, ]
pressure_GPa: -3.7455E-01
xred :
- [ 2.2795E-01, 2.2795E-01, 2.2795E-01, As]
- [ -2.2795E-01, -2.2795E-01, -2.2795E-01, As]
cartesian_forces: # hartree/bohr
- [ 7.17807155E-20, 6.72785815E-20, -3.55699632E-04, ]
- [ -7.17807155E-20, -6.72785815E-20, 3.55699632E-04, ]
force_length_stats: {min: 3.55699632E-04, max: 3.55699632E-04, mean: 3.55699632E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.03554218
2 2.00000 2.03554218
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.47209743607671E-16 7.64482392778407E-17 4.16913116487371E+00
-1.47209743607671E-16 -7.64482392778407E-17 -4.16913116487371E+00
Reduced coordinates (xred)
2.27952265634416E-01 2.27952265634416E-01 2.27952265634416E-01
-2.27952265634416E-01 -2.27952265634416E-01 -2.27952265634416E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.55700E-04 2.05363E-04 (free atoms)
7.17807154771895E-20 6.72785815329204E-20 -3.55699631999258E-04
-7.17807154771895E-20 -6.72785815329204E-20 3.55699631999258E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.16852187156374E-03 2.16852187156374E-03 2.16852187156374E-03
-2.16852187156374E-03 -2.16852187156374E-03 -2.16852187156374E-03
Scale of Primitive Cell (acell) [bohr]
7.32167777702691E+00 7.32167777702691E+00 7.32167777702691E+00
Real space primitive translations (rprimd) [bohr]
4.05458817497458E+00 0.00000000000000E+00 6.09649737160331E+00
-2.02729408748729E+00 3.51137636141197E+00 6.09649737160331E+00
-2.02729408748729E+00 -3.51137636141197E+00 6.09649737160331E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.60390884127276E+02
Angles (23,13,12)= [degrees]
5.73167723222555E+01 5.73167723222555E+01 5.73167723222555E+01
Lengths [Bohr]
7.32167777702691E+00 7.32167777702691E+00 7.32167777702691E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
6.32717219188530E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 6.32717219188096E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.55375377065459E-05
Total energy (etotal) [Ha]= -1.23682711475961E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.79668E-05
Relative =-3.06970E-06
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368275757554 -1.237E+01 1.101E-06 1.582E-05 1.662E-04 1.895E-04
ETOT 2 -12.368275810660 -5.311E-08 3.781E-07 4.146E-07 7.248E-06 1.967E-04
ETOT 3 -12.368275811659 -9.988E-10 1.372E-07 1.346E-08 2.496E-06 1.942E-04
At SCF step 3, forces are converged :
for the second time, max diff in force= 2.496E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.75199110E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.75199110E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65428774E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0549025, 0.0000000, 6.0912871, ]
- [ -2.0274513, 3.5116486, 6.0912871, ]
- [ -2.0274513, -3.5116486, 6.0912871, ]
lattice_lengths: [ 7.31751, 7.31751, 7.31751, ]
lattice_angles: [ 57.357, 57.357, 57.357, ] # degrees, (23, 13, 12)
lattice_volume: 2.6020869E+02
convergence: {deltae: -9.988E-10, res2: 1.346E-08, residm: 1.372E-07, diffor: 2.496E-06, }
etotal : -1.23682758E+01
entropy : 0.00000000E+00
fermie : 1.41479057E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.75199110E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.75199110E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65428774E-05, ]
pressure_GPa: -2.5544E-01
xred :
- [ 2.2793E-01, 2.2793E-01, 2.2793E-01, As]
- [ -2.2793E-01, -2.2793E-01, -2.2793E-01, As]
cartesian_forces: # hartree/bohr
- [ -7.45990996E-21, 8.00699086E-20, -1.94248359E-04, ]
- [ 7.45990996E-21, -8.00699086E-20, 1.94248359E-04, ]
force_length_stats: {min: 1.94248359E-04, max: 1.94248359E-04, mean: 1.94248359E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.03455069
2 2.00000 2.03455069
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.26657573267538E-16 -4.93546510532738E-17 4.16519467983876E+00
-1.26657573267538E-16 4.93546510532738E-17 -4.16519467983876E+00
Reduced coordinates (xred)
2.27931830004784E-01 2.27931830004784E-01 2.27931830004784E-01
-2.27931830004784E-01 -2.27931830004784E-01 -2.27931830004784E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.94248E-04 1.12149E-04 (free atoms)
-7.45990995921717E-21 8.00699085715961E-20 -1.94248358819187E-04
7.45990995921717E-21 -8.00699085715961E-20 1.94248358819187E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.18322253149711E-03 1.18322253149711E-03 1.18322253149711E-03
-1.18322253149711E-03 -1.18322253149711E-03 -1.18322253149711E-03
Scale of Primitive Cell (acell) [bohr]
7.31751417233147E+00 7.31751417233147E+00 7.31751417233147E+00
Real space primitive translations (rprimd) [bohr]
4.05490253261984E+00 0.00000000000000E+00 6.09128714749397E+00
-2.02745126630992E+00 3.51164860311864E+00 6.09128714749397E+00
-2.02745126630992E+00 -3.51164860311864E+00 6.09128714749397E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.60208691316454E+02
Angles (23,13,12)= [degrees]
5.73572700321610E+01 5.73572700321610E+01 5.73572700321610E+01
Lengths [Bohr]
7.31751417233147E+00 7.31751417233147E+00 7.31751417233147E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.75199109836125E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.75199109836125E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.65428773862466E-05
Total energy (etotal) [Ha]= -1.23682758116592E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.66406E-06
Relative =-3.77099E-07
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -12.368278861665 -1.237E+01 6.539E-06 4.000E-05 2.749E-04 8.069E-05
ETOT 2 -12.368278992333 -1.307E-07 7.450E-06 1.226E-06 3.248E-07 8.102E-05
ETOT 3 -12.368278995221 -2.887E-09 2.249E-07 3.150E-08 5.236E-06 8.625E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.236E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.21828108E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.21828108E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.94445671E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0549807, 0.0000000, 6.0822696, ]
- [ -2.0274903, 3.5117163, 6.0822696, ]
- [ -2.0274903, -3.5117163, 6.0822696, ]
lattice_lengths: [ 7.31005, 7.31005, 7.31005, ]
lattice_angles: [ 57.422, 57.422, 57.422, ] # degrees, (23, 13, 12)
lattice_volume: 2.5983349E+02
convergence: {deltae: -2.887E-09, res2: 3.150E-08, residm: 2.249E-07, diffor: 5.236E-06, }
etotal : -1.23682790E+01
entropy : 0.00000000E+00
fermie : 1.41934838E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.21828108E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.21828108E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.94445671E-07, ]
pressure_GPa: 9.2000E-03
xred :
- [ 2.2790E-01, 2.2790E-01, 2.2790E-01, As]
- [ -2.2790E-01, -2.2790E-01, -2.2790E-01, As]
cartesian_forces: # hartree/bohr
- [ -1.53815444E-21, 6.10630720E-21, 8.62518455E-05, ]
- [ 1.53815444E-21, -6.10630720E-21, -8.62518455E-05, ]
force_length_stats: {min: 8.62518455E-05, max: 8.62518455E-05, mean: 8.62518455E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.03252542
2 2.00000 2.03252542
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.57753723533975E-16 -3.01033279014202E-16 4.15847953312347E+00
-2.57753723533975E-16 3.01033279014202E-16 -4.15847953312347E+00
Reduced coordinates (xred)
2.27901743367795E-01 2.27901743367795E-01 2.27901743367795E-01
-2.27901743367795E-01 -2.27901743367795E-01 -2.27901743367795E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.62518E-05 4.97975E-05 (free atoms)
-1.53815443791254E-21 6.10630720082944E-21 8.62518455152049E-05
1.53815443791254E-21 -6.10630720082944E-21 -8.62518455152049E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.24606977505307E-04 -5.24606977505307E-04 -5.24606977505307E-04
5.24606977505307E-04 5.24606977505307E-04 5.24606977505307E-04
Scale of Primitive Cell (acell) [bohr]
7.31005277496636E+00 7.31005277496635E+00 7.31005277496636E+00
Real space primitive translations (rprimd) [bohr]
4.05498065893542E+00 0.00000000000000E+00 6.08226959518016E+00
-2.02749032946771E+00 3.51171626249263E+00 6.08226959518016E+00
-2.02749032946771E+00 -3.51171626249263E+00 6.08226959518016E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.59833490107103E+02
Angles (23,13,12)= [degrees]
5.74224683609001E+01 5.74224683609001E+01 5.74224683609001E+01
Lengths [Bohr]
7.31005277496636E+00 7.31005277496635E+00 7.31005277496636E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.21828107842891E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.21828107839421E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.94445670684026E-07
Total energy (etotal) [Ha]= -1.23682789952209E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.18356E-06
Relative =-2.57397E-07
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 8.6252E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.567E-10; max= 22.489E-08
reduced coordinates (array xred) for 2 atoms
0.227901743368 0.227901743368 0.227901743368
-0.227901743368 -0.227901743368 -0.227901743368
rms dE/dt= 5.2461E-04; max dE/dt= 5.2461E-04; dE/dt below (all hartree)
1 -0.000524606978 -0.000524606978 -0.000524606978
2 0.000524606978 0.000524606978 0.000524606978
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 2.20057259131692
2 -0.00000000000000 0.00000000000000 -2.20057259131692
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00008625184552
2 0.00000000000000 -0.00000000000000 -0.00008625184552
frms,max,avg= 4.9797526E-05 8.6251846E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00443524785053
2 0.00000000000000 -0.00000000000000 -0.00443524785053
frms,max,avg= 2.5606915E-03 4.4352479E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.310052774966 7.310052774966 7.310052774966 bohr
= 3.868313322102 3.868313322102 3.868313322102 angstroms
prteigrs : about to open file t44o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.14193 Average Vxc (hartree)= -0.37092
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.41465 -0.03985 0.02647 0.02647 0.14041 0.20145 0.21940 0.21940
occupation numbers for kpt# 1
2.00000 2.00044 2.04535 2.04535 0.88445 0.00897 0.00036 0.00036
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.17862831010304E+00
hartree : 4.37824231936775E-01
xc : -3.13913172773362E+00
Ewald energy : -1.38645244510742E+01
psp_core : 2.00551175959315E+00
local_psp : -2.07166250584518E+00
non_local_psp : 7.83569878760532E-02
internal : -1.23749973951440E+01
'-kT*entropy' : 6.71839992306008E-03
total_energy : -1.23682789952209E+01
total_energy_eV : -3.36557987426532E+02
band_energy : -1.03433291443766E+00
...
rms coord change= 8.3135E-05 atom, delta coord (reduced):
1 -0.000083135491 -0.000083135491 -0.000083135491
2 0.000083135491 0.000083135491 0.000083135491
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.21828108E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.21828108E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.94445671E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.2000E-03 GPa]
- sigma(1 1)= -9.46850824E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.46850824E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.66288926E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.3200000000E+00 7.3200000000E+00 7.3200000000E+00 Bohr
acell2 7.3100527750E+00 7.3100527750E+00 7.3100527750E+00 Bohr
amu 7.49215900E+01
dilatmx1 1.00000000E+00
dilatmx2 1.05000000E+00
ecut 3.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.2368159882E+01
etotal2 -1.2368278995E+01
fcart1 -1.6402960869E-22 3.0783927584E-22 -7.7786917203E-06
1.6402960869E-22 -3.0783927584E-22 7.7786917203E-06
fcart2 -1.5381544379E-21 6.1063072008E-21 8.6251845515E-05
1.5381544379E-21 -6.1063072008E-21 -8.6251845515E-05
- fftalg 512
getwfk1 0
getwfk2 1
getxred1 0
getxred2 1
intxc 1
ionmov 2
jdtset 1 2
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.79424170E+01
P mkmem 10
natom 2
nband 8
ndtset 2
ngfft 12 12 12
nkpt 10
nstep 20
nsym 12
ntime 20
ntypat 1
occ1 2.000000 2.000285 2.045313 2.045313 0.901445 0.007734
0.000295 0.000295
2.000000 2.000000 2.000440 2.039979 0.684694 0.342654
0.011135 0.002032
2.000000 2.000000 2.005468 2.005499 2.067071 0.065731
0.006874 0.002978
2.000000 2.000000 2.005917 2.048324 2.105663 0.014698
0.003176 0.005024
2.000000 2.000000 2.000022 2.000896 2.084508 0.002441
0.001848 0.000073
2.000000 2.000000 2.000000 2.000012 2.141631 0.000640
0.000765 0.000012
2.000000 2.000000 2.000005 2.017818 2.118800 0.047211
0.003268 0.000699
2.000000 2.000000 2.000002 2.000135 2.005006 0.056818
0.000244 0.000000
2.000000 2.000000 2.062694 2.062694 0.812093 0.812093
0.141936 0.003873
2.000000 2.000000 2.000000 2.004775 2.124276 0.003296
0.004510 0.000044
occ2 2.000000 2.000443 2.045354 2.045354 0.884453 0.008972
0.000363 0.000363
2.000000 2.000000 2.000657 2.042094 0.684608 0.344970
0.011240 0.001910
2.000000 2.000000 2.006083 2.007082 2.063808 0.060740
0.005903 0.003796
2.000000 2.000000 2.006212 2.056495 2.091307 0.008703
0.003291 0.004959
2.000000 2.000000 2.000027 2.000932 2.086100 0.002033
0.001890 0.000087
2.000000 2.000000 2.000000 2.000018 2.141817 0.000479
0.000788 0.000010
2.000000 2.000000 2.000007 2.020005 2.126858 0.035403
0.003084 0.000818
2.000000 2.000000 2.000003 2.000145 2.005547 0.047255
0.000226 0.000000
2.000000 2.000000 2.062211 2.062211 0.833021 0.833021
0.182108 0.003460
2.000000 2.000000 2.000001 2.005001 2.125463 0.004392
0.004635 0.000050
occopt 4
optcell1 0
optcell2 2
optforces 1
rprim1 5.5097547736E-01 0.0000000000E+00 8.3452143372E-01
-2.7548773868E-01 4.7715876026E-01 8.3452143372E-01
-2.7548773868E-01 -4.7715876026E-01 8.3452143372E-01
rprim2 5.5471291163E-01 0.0000000000E+00 8.3204181726E-01
-2.7735645581E-01 4.8039547327E-01 8.3204181726E-01
-2.7735645581E-01 -4.8039547327E-01 8.3204181726E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
strten1 -7.7781510540E-05 -7.7781510540E-05 1.1572501357E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -3.2182810784E-07 -3.2182810784E-07 -2.9444567068E-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
0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0
1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0
0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0
toldff 5.00000000E-05
tolmxf 5.00000000E-04
tsmear 6.00000000E-02 Hartree
typat 1 1
wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750
0.18750 0.09375 0.03125 0.09375
xangst1 2.9188857234E-17 -5.8829422207E-17 2.2109402479E+00
-2.9188857234E-17 5.8829422207E-17 -2.2109402479E+00
xangst2 1.3639739592E-16 -1.5929995028E-16 2.2005725913E+00
-1.3639739592E-16 1.5929995028E-16 -2.2005725913E+00
xcart1 5.5158946304E-17 -1.1117149653E-16 4.1780715647E+00
-5.5158946304E-17 1.1117149653E-16 -4.1780715647E+00
xcart2 2.5775372353E-16 -3.0103327901E-16 4.1584795331E+00
-2.5775372353E-16 3.0103327901E-16 -4.1584795331E+00
xred1 2.2798487886E-01 2.2798487886E-01 2.2798487886E-01
-2.2798487886E-01 -2.2798487886E-01 -2.2798487886E-01
xred2 2.2790174337E-01 2.2790174337E-01 2.2790174337E-01
-2.2790174337E-01 -2.2790174337E-01 -2.2790174337E-01
znucl 33.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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(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,
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to read papers enabling them to understand the theoretical formalism and details
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For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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