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.Version 9.11.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Sat 15 Jul 2023.
- ( at 11h49 )
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/bigdft_t21/t21.abi
- output file -> t21.abo
- root for input files -> t21i
- root for output files -> t21o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1052 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 6.612 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1157 nfft = 36864 nkpt = 1
================================================================================
P This job should need less than 7.389 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.037 Mbytes ; DEN or POT disk file : 0.283 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1266 nfft = 40960 nkpt = 1
================================================================================
P This job should need less than 8.166 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.315 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1157 nfft = 36864 nkpt = 1
================================================================================
P This job should need less than 7.384 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.037 Mbytes ; DEN or POT disk file : 0.283 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1266 nfft = 40960 nkpt = 1
================================================================================
P This job should need less than 8.155 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.315 Mbytes.
================================================================================
DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1157 nfft = 36864 nkpt = 1
================================================================================
P This job should need less than 7.384 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.037 Mbytes ; DEN or POT disk file : 0.283 Mbytes.
================================================================================
DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 2 lmnmax = 1
lnmax = 1 mgfft = 40 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 1266 nfft = 40960 nkpt = 1
================================================================================
P This job should need less than 8.155 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.041 Mbytes ; DEN or POT disk file : 0.315 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell1 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
acell2 5.0000000000E+00 5.0000000000E+00 5.5000000000E+00 Bohr
acell3 5.0000000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell4 5.0000000000E+00 5.5000000000E+00 5.0000000000E+00 Bohr
acell5 5.0000000000E+00 6.0000000000E+00 5.0000000000E+00 Bohr
acell6 5.5000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
acell7 6.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 1.00794000E+00
diemac 3.00000000E+00
diemix 4.00000000E-01
ecut 5.00000000E+01 Hartree
- fftalg 312
icoulomb 1
iscf 2
istwfk 2
jdtset 1 2 3 4 5 6 7
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.00000000E+00
P mkmem 1
natom 1
nband 2
ndtset 7
ngfft1 32 32 32
ngfft2 32 32 36
ngfft3 32 32 40
ngfft4 32 36 32
ngfft5 32 40 32
ngfft6 36 32 32
ngfft7 40 32 32
nkpt 1
nstep 100
nsym 1
ntypat 1
occ 1.000000 0.000000
optforces 0
prtden 0
prteig 0
prtwf 0
spgroup 1
toldfe 1.00000000E-08 Hartree
typat 1
xangst1 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
xangst2 1.3229430215E+00 1.3229430215E+00 1.4552373236E+00
xangst3 1.3229430215E+00 1.3229430215E+00 1.5875316258E+00
xangst4 1.3229430215E+00 1.4552373236E+00 1.3229430215E+00
xangst5 1.3229430215E+00 1.5875316258E+00 1.3229430215E+00
xangst6 1.4552373236E+00 1.3229430215E+00 1.3229430215E+00
xangst7 1.5875316258E+00 1.3229430215E+00 1.3229430215E+00
xcart1 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
xcart2 2.5000000000E+00 2.5000000000E+00 2.7500000000E+00
xcart3 2.5000000000E+00 2.5000000000E+00 3.0000000000E+00
xcart4 2.5000000000E+00 2.7500000000E+00 2.5000000000E+00
xcart5 2.5000000000E+00 3.0000000000E+00 2.5000000000E+00
xcart6 2.7500000000E+00 2.5000000000E+00 2.5000000000E+00
xcart7 3.0000000000E+00 2.5000000000E+00 2.5000000000E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1052, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 1.00000 1.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in real space.
| dr spline step is : 0.0028868
| r > 8.6602540 is set to 0.
| last non-nul potential value is : -0.1154701
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00480358
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-4.80358038E-03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2103.000 2103.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.56015034762419 -5.602E-01 6.491E-03 2.564E+01
ETOT 2 -0.56221088663190 -2.061E-03 9.326E-11 1.093E+01
ETOT 3 -0.56231990141060 -1.090E-04 3.106E-07 5.222E+00
ETOT 4 -0.56236986839653 -4.997E-05 3.726E-07 2.516E+00
ETOT 5 -0.56239353344891 -2.367E-05 3.416E-07 1.220E+00
ETOT 6 -0.56240505021405 -1.152E-05 2.613E-07 5.951E-01
ETOT 7 -0.56241076773530 -5.718E-06 1.782E-07 2.915E-01
ETOT 8 -0.56241364382771 -2.876E-06 1.127E-07 1.433E-01
ETOT 9 -0.56241510189421 -1.458E-06 6.759E-08 7.062E-02
ETOT 10 -0.56241584397316 -7.421E-07 3.900E-08 3.489E-02
ETOT 11 -0.56241622215058 -3.782E-07 2.186E-08 1.727E-02
ETOT 12 -0.56241641481628 -1.927E-07 1.199E-08 8.563E-03
ETOT 13 -0.56241651284609 -9.803E-08 6.462E-09 4.250E-03
ETOT 14 -0.56241656263494 -4.979E-08 3.438E-09 2.111E-03
ETOT 15 -0.56241658787135 -2.524E-08 1.808E-09 1.050E-03
ETOT 16 -0.56241660063641 -1.277E-08 9.417E-10 5.222E-04
ETOT 17 -0.56241660708025 -6.444E-09 4.868E-10 2.599E-04
ETOT 18 -0.56241661032700 -3.247E-09 2.500E-10 1.294E-04
At SCF step 18, etot is converged :
for the second time, diff in etot= 3.247E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.24390718E-02 sigma(3 2)= -1.24718248E-08
sigma(2 2)= -2.24390778E-02 sigma(3 1)= -1.20984373E-08
sigma(3 3)= -2.24390066E-02 sigma(2 1)= -1.36013465E-08
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -3.247E-09, res2: 1.294E-04, residm: 2.500E-10, diffor: 0.000E+00, }
etotal : -5.62416610E-01
entropy : 0.00000000E+00
fermie : -3.78834593E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.24390718E-02, -1.36013465E-08, -1.20984373E-08, ]
- [ -1.36013465E-08, -2.24390778E-02, -1.24718248E-08, ]
- [ -1.20984373E-08, -1.24718248E-08, -2.24390066E-02, ]
pressure_GPa: 6.6018E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56680306
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.937E-11; max= 25.002E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.32294302147500 1.32294302147500 1.32294302147500
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.37883 Average Vxc (hartree)= -0.22537
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.37883 0.22040
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.82846315925344E-01
hartree : 2.47946997835206E-01
xc : -2.13288764817147E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.79921159270399E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.62416610326996E-01
total_energy_eV : -1.53041342728479E+01
band_energy : -3.78834593190090E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.24390718E-02 sigma(3 2)= -1.24718248E-08
sigma(2 2)= -2.24390778E-02 sigma(3 1)= -1.20984373E-08
sigma(3 3)= -2.24390066E-02 sigma(2 1)= -1.36013465E-08
-Cartesian components of stress tensor (GPa) [Pressure= 6.6018E+02 GPa]
- sigma(1 1)= -6.60180174E+02 sigma(3 2)= -3.66933692E-04
- sigma(2 2)= -6.60180350E+02 sigma(3 1)= -3.55948254E-04
- sigma(3 3)= -6.60178254E+02 sigma(2 1)= -4.00165363E-04
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1157, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.5000000 G(3)= 0.0000000 0.0000000 0.1818182
Unit cell volume ucvol= 1.3750000E+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= 32 32 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2313.000 2313.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.55129909689949 -5.513E-01 5.731E-03 2.591E+01
ETOT 2 -0.55169567755967 -3.966E-04 5.551E-10 1.230E+01
ETOT 3 -0.55181028043277 -1.146E-04 3.112E-07 5.960E+00
ETOT 4 -0.55186306783943 -5.279E-05 3.709E-07 2.913E+00
ETOT 5 -0.55188834602176 -2.528E-05 3.505E-07 1.434E+00
ETOT 6 -0.55190084018139 -1.249E-05 2.747E-07 7.097E-01
ETOT 7 -0.55190715560497 -6.315E-06 1.911E-07 3.529E-01
ETOT 8 -0.55191039311057 -3.238E-06 1.228E-07 1.761E-01
ETOT 9 -0.55191206562375 -1.673E-06 7.465E-08 8.817E-02
ETOT 10 -0.55191293258062 -8.670E-07 4.363E-08 4.425E-02
ETOT 11 -0.55191338227145 -4.497E-07 2.476E-08 2.225E-02
ETOT 12 -0.55191361531350 -2.330E-07 1.374E-08 1.121E-02
ETOT 13 -0.55191373587264 -1.206E-07 7.491E-09 5.656E-03
ETOT 14 -0.55191379811108 -6.224E-08 4.034E-09 2.857E-03
ETOT 15 -0.55191383017245 -3.206E-08 2.149E-09 1.445E-03
ETOT 16 -0.55191384665455 -1.648E-08 1.134E-09 7.313E-04
ETOT 17 -0.55191385511187 -8.457E-09 5.943E-10 3.705E-04
ETOT 18 -0.55191385944442 -4.333E-09 3.096E-10 1.878E-04
At SCF step 18, etot is converged :
for the second time, diff in etot= 4.333E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.06767969E-02 sigma(3 2)= -8.72717203E-09
sigma(2 2)= -2.06767818E-02 sigma(3 1)= -8.87897010E-09
sigma(3 3)= -2.64505114E-02 sigma(2 1)= -1.42948729E-08
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.5000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.50000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3750000E+02
convergence: {deltae: -4.333E-09, res2: 1.878E-04, residm: 3.096E-10, diffor: 0.000E+00, }
etotal : -5.51913859E-01
entropy : 0.00000000E+00
fermie : -3.69714944E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.06767969E-02, -1.42948729E-08, -8.87897010E-09, ]
- [ -1.42948729E-08, -2.06767818E-02, -8.72717203E-09, ]
- [ -8.87897010E-09, -8.72717203E-09, -2.64505114E-02, ]
pressure_GPa: 6.6495E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56489152
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.870E-11; max= 30.955E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.32294302147500 1.32294302147500 1.45523732362250
length scales= 5.000000000000 5.000000000000 5.500000000000 bohr
= 2.645886042950 2.645886042950 2.910474647245 angstroms
Fermi (or HOMO) energy (hartree) = -0.36971 Average Vxc (hartree)= -0.21726
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36971 0.18220
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.93120051670207E-01
hartree : 2.45933660397270E-01
xc : -2.11172438098964E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.79795133412937E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.51913859444425E-01
total_energy_eV : -1.50183398869963E+01
band_energy : -3.69714943734084E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.06767969E-02 sigma(3 2)= -8.72717203E-09
sigma(2 2)= -2.06767818E-02 sigma(3 1)= -8.87897010E-09
sigma(3 3)= -2.64505114E-02 sigma(2 1)= -1.42948729E-08
-Cartesian components of stress tensor (GPa) [Pressure= 6.6495E+02 GPa]
- sigma(1 1)= -6.08332265E+02 sigma(3 2)= -2.56762222E-04
- sigma(2 2)= -6.08331819E+02 sigma(3 1)= -2.61228275E-04
- sigma(3 3)= -7.78200783E+02 sigma(2 1)= -4.20569611E-04
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1266, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.5000000E+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= 32 32 40
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2531.000 2531.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.54310100985613 -5.431E-01 2.507E-03 2.794E+01
ETOT 2 -0.54361729358307 -5.163E-04 8.350E-10 1.306E+01
ETOT 3 -0.54373224923979 -1.150E-04 3.553E-07 6.419E+00
ETOT 4 -0.54378554440691 -5.330E-05 3.990E-07 3.185E+00
ETOT 5 -0.54381141327607 -2.587E-05 3.724E-07 1.593E+00
ETOT 6 -0.54382444218598 -1.303E-05 2.924E-07 8.019E-01
ETOT 7 -0.54383117272869 -6.731E-06 2.048E-07 4.060E-01
ETOT 8 -0.54383470328060 -3.531E-06 1.328E-07 2.065E-01
ETOT 9 -0.54383657010477 -1.867E-06 8.401E-08 1.055E-01
ETOT 10 -0.54383756044772 -9.903E-07 4.838E-08 5.407E-02
ETOT 11 -0.54383808610194 -5.257E-07 2.785E-08 2.780E-02
ETOT 12 -0.54383836485755 -2.788E-07 1.570E-08 1.433E-02
ETOT 13 -0.54383851245782 -1.476E-07 8.717E-09 7.408E-03
ETOT 14 -0.54383859048204 -7.802E-08 4.784E-09 3.838E-03
ETOT 15 -0.54383863166380 -4.118E-08 2.599E-09 1.993E-03
ETOT 16 -0.54383865337215 -2.171E-08 1.400E-09 1.037E-03
ETOT 17 -0.54383866480446 -1.143E-08 7.498E-10 5.406E-04
ETOT 18 -0.54383867082136 -6.017E-09 3.996E-10 2.824E-04
ETOT 19 -0.54383867398716 -3.166E-09 2.121E-10 1.478E-04
At SCF step 19, etot is converged :
for the second time, diff in etot= 3.166E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.94949025E-02 sigma(3 2)= -4.12724776E-09
sigma(2 2)= -1.94948927E-02 sigma(3 1)= -4.11892866E-09
sigma(3 3)= -3.02911239E-02 sigma(2 1)= -1.36478123E-08
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5000000E+02
convergence: {deltae: -3.166E-09, res2: 1.478E-04, residm: 2.121E-10, diffor: 0.000E+00, }
etotal : -5.43838674E-01
entropy : 0.00000000E+00
fermie : -3.61967614E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.94949025E-02, -1.36478123E-08, -4.11892866E-09, ]
- [ -1.36478123E-08, -1.94948927E-02, -4.12724776E-09, ]
- [ -4.11892866E-09, -4.12724776E-09, -3.02911239E-02, ]
pressure_GPa: 6.7944E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56703463
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.129E-11; max= 21.212E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.32294302147500 1.32294302147500 1.58753162577000
length scales= 5.000000000000 5.000000000000 6.000000000000 bohr
= 2.645886042950 2.645886042950 3.175063251540 angstroms
Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.20944
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36197 0.14158
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.03745395591958E-01
hartree : 2.45326911423617E-01
xc : -2.10221441837948E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.82689539164789E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.43838673987162E-01
total_energy_eV : -1.47986029157781E+01
band_energy : -3.61967614481947E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.94949025E-02 sigma(3 2)= -4.12724776E-09
sigma(2 2)= -1.94948927E-02 sigma(3 1)= -4.11892866E-09
sigma(3 3)= -3.02911239E-02 sigma(2 1)= -1.36478123E-08
-Cartesian components of stress tensor (GPa) [Pressure= 6.7944E+02 GPa]
- sigma(1 1)= -5.73559737E+02 sigma(3 2)= -1.21427801E-04
- sigma(2 2)= -5.73559449E+02 sigma(3 1)= -1.21183044E-04
- sigma(3 3)= -8.91195484E+02 sigma(2 1)= -4.01532434E-04
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1157, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.5000000 0.0000000 G(2)= 0.0000000 0.1818182 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.3750000E+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= 32 36 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2313.000 2313.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.55149598531770 -5.515E-01 5.688E-04 2.616E+01
ETOT 2 -0.55169662131725 -2.006E-04 3.273E-11 1.224E+01
ETOT 3 -0.55181073881712 -1.141E-04 3.070E-07 5.931E+00
ETOT 4 -0.55186329342901 -5.255E-05 3.679E-07 2.899E+00
ETOT 5 -0.55188845753083 -2.516E-05 3.485E-07 1.427E+00
ETOT 6 -0.55190089518173 -1.244E-05 2.734E-07 7.062E-01
ETOT 7 -0.55190718256171 -6.287E-06 1.903E-07 3.512E-01
ETOT 8 -0.55191040619923 -3.224E-06 1.223E-07 1.753E-01
ETOT 9 -0.55191207190438 -1.666E-06 7.441E-08 8.777E-02
ETOT 10 -0.55191293555214 -8.636E-07 4.351E-08 4.406E-02
ETOT 11 -0.55191338365384 -4.481E-07 2.470E-08 2.216E-02
ETOT 12 -0.55191361594349 -2.323E-07 1.371E-08 1.117E-02
ETOT 13 -0.55191373615226 -1.202E-07 7.477E-09 5.636E-03
ETOT 14 -0.55191379823085 -6.208E-08 4.029E-09 2.848E-03
ETOT 15 -0.55191383022112 -3.199E-08 2.147E-09 1.441E-03
ETOT 16 -0.55191384667265 -1.645E-08 1.133E-09 7.294E-04
ETOT 17 -0.55191385511751 -8.445E-09 5.940E-10 3.697E-04
ETOT 18 -0.55191385944536 -4.328E-09 3.095E-10 1.875E-04
At SCF step 18, etot is converged :
for the second time, diff in etot= 4.328E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.06767581E-02 sigma(3 2)= -8.57885572E-09
sigma(2 2)= -2.64505425E-02 sigma(3 1)= -1.39435333E-08
sigma(3 3)= -2.06767727E-02 sigma(2 1)= -8.59613133E-09
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.50000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3750000E+02
convergence: {deltae: -4.328E-09, res2: 1.875E-04, residm: 3.095E-10, diffor: 0.000E+00, }
etotal : -5.51913859E-01
entropy : 0.00000000E+00
fermie : -3.69714941E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.06767581E-02, -8.59613133E-09, -1.39435333E-08, ]
- [ -8.59613133E-09, -2.64505425E-02, -8.57885572E-09, ]
- [ -1.39435333E-08, -8.57885572E-09, -2.06767727E-02, ]
pressure_GPa: 6.6495E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56489143
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.858E-11; max= 30.946E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.32294302147500 1.45523732362250 1.32294302147500
length scales= 5.000000000000 5.500000000000 5.000000000000 bohr
= 2.645886042950 2.910474647245 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.36971 Average Vxc (hartree)= -0.21726
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36971 0.18220
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.93119984107049E-01
hartree : 2.45933637614832E-01
xc : -2.11172427020910E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.79795054146335E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.51913859445364E-01
total_energy_eV : -1.50183398870219E+01
band_energy : -3.69714941414916E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.06767581E-02 sigma(3 2)= -8.57885572E-09
sigma(2 2)= -2.64505425E-02 sigma(3 1)= -1.39435333E-08
sigma(3 3)= -2.06767727E-02 sigma(2 1)= -8.59613133E-09
-Cartesian components of stress tensor (GPa) [Pressure= 6.6495E+02 GPa]
- sigma(1 1)= -6.08331123E+02 sigma(3 2)= -2.52398607E-04
- sigma(2 2)= -7.78201696E+02 sigma(3 1)= -4.10232844E-04
- sigma(3 3)= -6.08331554E+02 sigma(2 1)= -2.52906873E-04
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1266, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 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 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.5000000E+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= 32 40 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2531.000 2531.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.53422634876297 -5.342E-01 3.503E-02 3.302E+01
ETOT 2 -0.54361103052869 -9.385E-03 9.092E-09 1.317E+01
ETOT 3 -0.54373232259344 -1.213E-04 2.914E-07 6.390E+00
ETOT 4 -0.54378701379248 -5.469E-05 2.632E-07 3.129E+00
ETOT 5 -0.54381281472397 -2.580E-05 2.567E-07 1.544E+00
ETOT 6 -0.54382546377096 -1.265E-05 2.119E-07 7.669E-01
ETOT 7 -0.54383184272938 -6.379E-06 1.535E-07 3.829E-01
ETOT 8 -0.54383511931478 -3.277E-06 1.018E-07 1.920E-01
ETOT 9 -0.54383682018921 -1.701E-06 6.351E-08 9.666E-02
ETOT 10 -0.54383770764864 -8.875E-07 3.792E-08 4.881E-02
ETOT 11 -0.54383817149223 -4.638E-07 2.192E-08 2.471E-02
ETOT 12 -0.54383841386874 -2.424E-07 1.250E-08 1.254E-02
ETOT 13 -0.54383854036268 -1.265E-07 6.937E-09 6.381E-03
ETOT 14 -0.54383860626941 -6.591E-08 3.744E-09 3.253E-03
ETOT 15 -0.54383864054998 -3.428E-08 2.022E-09 1.661E-03
ETOT 16 -0.54383865835281 -1.780E-08 1.082E-09 8.499E-04
ETOT 17 -0.54383866758623 -9.233E-09 5.753E-10 4.355E-04
ETOT 18 -0.54383867237035 -4.784E-09 3.042E-10 2.236E-04
At SCF step 18, etot is converged :
for the second time, diff in etot= 4.784E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.94960035E-02 sigma(3 2)= -3.78115966E-09
sigma(2 2)= -3.02917329E-02 sigma(3 1)= -1.42442982E-08
sigma(3 3)= -1.94960016E-02 sigma(2 1)= -2.81967376E-09
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 6.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5000000E+02
convergence: {deltae: -4.784E-09, res2: 2.236E-04, residm: 3.042E-10, diffor: 0.000E+00, }
etotal : -5.43838672E-01
entropy : 0.00000000E+00
fermie : -3.61971225E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.94960035E-02, -2.81967376E-09, -1.42442982E-08, ]
- [ -2.81967376E-09, -3.02917329E-02, -3.78115966E-09, ]
- [ -1.42442982E-08, -3.78115966E-09, -1.94960016E-02, ]
pressure_GPa: 6.7947E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56704924
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.415E-11; max= 30.416E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.32294302147500 1.58753162577000 1.32294302147500
length scales= 5.000000000000 6.000000000000 5.000000000000 bohr
= 2.645886042950 3.175063251540 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.20944
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36197 0.14158
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.03755687065993E-01
hartree : 2.45330956303673E-01
xc : -2.10223800046067E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.82701515693949E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.43838672370349E-01
total_energy_eV : -1.47986028717824E+01
band_energy : -3.61971225303793E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.94960035E-02 sigma(3 2)= -3.78115966E-09
sigma(2 2)= -3.02917329E-02 sigma(3 1)= -1.42442982E-08
sigma(3 3)= -1.94960016E-02 sigma(2 1)= -2.81967376E-09
-Cartesian components of stress tensor (GPa) [Pressure= 6.7947E+02 GPa]
- sigma(1 1)= -5.73592131E+02 sigma(3 2)= -1.11245539E-04
- sigma(2 2)= -8.91213402E+02 sigma(3 1)= -4.19081652E-04
- sigma(3 3)= -5.73592075E+02 sigma(2 1)= -8.29576522E-05
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1157, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 5.5000000 0.0000000 0.0000000 G(1)= 0.1818182 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.3750000E+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= 36 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2313.000 2313.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.55016516117410 -5.502E-01 1.204E-02 2.800E+01
ETOT 2 -0.55169870128082 -1.534E-03 7.747E-10 1.198E+01
ETOT 3 -0.55181243561018 -1.137E-04 2.760E-07 5.785E+00
ETOT 4 -0.55186444079537 -5.201E-05 3.313E-07 2.817E+00
ETOT 5 -0.55188916908586 -2.473E-05 3.199E-07 1.382E+00
ETOT 6 -0.55190131542574 -1.215E-05 2.543E-07 6.819E-01
ETOT 7 -0.55190742332588 -6.108E-06 1.783E-07 3.381E-01
ETOT 8 -0.55191054137957 -3.118E-06 1.152E-07 1.683E-01
ETOT 9 -0.55191214674232 -1.605E-06 7.030E-08 8.403E-02
ETOT 10 -0.55191297656298 -8.298E-07 4.118E-08 4.207E-02
ETOT 11 -0.55191340595631 -4.294E-07 2.340E-08 2.111E-02
ETOT 12 -0.55191362800066 -2.220E-07 1.299E-08 1.061E-02
ETOT 13 -0.55191374264034 -1.146E-07 7.086E-09 5.342E-03
ETOT 14 -0.55191380170909 -5.907E-08 3.811E-09 2.693E-03
ETOT 15 -0.55191383208009 -3.037E-08 2.029E-09 1.359E-03
ETOT 16 -0.55191384766369 -1.558E-08 1.071E-09 6.865E-04
ETOT 17 -0.55191385564471 -7.981E-09 5.606E-10 3.471E-04
ETOT 18 -0.55191385972531 -4.081E-09 2.917E-10 1.757E-04
At SCF step 18, etot is converged :
for the second time, diff in etot= 4.081E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.64502325E-02 sigma(3 2)= -1.38182483E-08
sigma(2 2)= -2.06767777E-02 sigma(3 1)= -8.74994063E-09
sigma(3 3)= -2.06767466E-02 sigma(2 1)= -9.11601533E-09
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.50000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3750000E+02
convergence: {deltae: -4.081E-09, res2: 1.757E-04, residm: 2.917E-10, diffor: 0.000E+00, }
etotal : -5.51913860E-01
entropy : 0.00000000E+00
fermie : -3.69714465E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.64502325E-02, -9.11601533E-09, -8.74994063E-09, ]
- [ -9.11601533E-09, -2.06767777E-02, -1.38182483E-08, ]
- [ -8.74994063E-09, -1.38182483E-08, -2.06767466E-02, ]
pressure_GPa: 6.6495E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56489004
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.104E-11; max= 29.171E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.45523732362250 1.32294302147500 1.32294302147500
length scales= 5.500000000000 5.000000000000 5.000000000000 bohr
= 2.910474647245 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.36971 Average Vxc (hartree)= -0.21726
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36971 0.18220
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.93118948997197E-01
hartree : 2.45933224456867E-01
xc : -2.11172174782581E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.79793858396792E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.51913859725309E-01
total_energy_eV : -1.50183398946396E+01
band_energy : -3.69714464888720E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.64502325E-02 sigma(3 2)= -1.38182483E-08
sigma(2 2)= -2.06767777E-02 sigma(3 1)= -8.74994063E-09
sigma(3 3)= -2.06767466E-02 sigma(2 1)= -9.11601533E-09
-Cartesian components of stress tensor (GPa) [Pressure= 6.6495E+02 GPa]
- sigma(1 1)= -7.78192577E+02 sigma(3 2)= -4.06546832E-04
- sigma(2 2)= -6.08331700E+02 sigma(3 1)= -2.57432098E-04
- sigma(3 3)= -6.08330784E+02 sigma(2 1)= -2.68202386E-04
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1266, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, 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)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.5000000E+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= 40 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2531.000 2531.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 2, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.54279418650043 -5.428E-01 2.793E-03 2.792E+01
ETOT 2 -0.54361690274112 -8.227E-04 1.337E-09 1.309E+01
ETOT 3 -0.54373190935816 -1.150E-04 3.682E-07 6.433E+00
ETOT 4 -0.54378531126489 -5.340E-05 4.108E-07 3.193E+00
ETOT 5 -0.54381126843808 -2.596E-05 3.807E-07 1.598E+00
ETOT 6 -0.54382435687227 -1.309E-05 2.976E-07 8.047E-01
ETOT 7 -0.54383112399915 -6.767E-06 2.078E-07 4.076E-01
ETOT 8 -0.54383467596092 -3.552E-06 1.345E-07 2.074E-01
ETOT 9 -0.54383655496391 -1.879E-06 8.494E-08 1.060E-01
ETOT 10 -0.54383755211718 -9.972E-07 4.890E-08 5.435E-02
ETOT 11 -0.54383808153877 -5.294E-07 2.813E-08 2.796E-02
ETOT 12 -0.54383836236482 -2.808E-07 1.585E-08 1.442E-02
ETOT 13 -0.54383851109826 -1.487E-07 8.800E-09 7.457E-03
ETOT 14 -0.54383858974112 -7.864E-08 4.829E-09 3.865E-03
ETOT 15 -0.54383863126012 -4.152E-08 2.623E-09 2.008E-03
ETOT 16 -0.54383865315219 -2.189E-08 1.413E-09 1.045E-03
ETOT 17 -0.54383866468454 -1.153E-08 7.566E-10 5.451E-04
ETOT 18 -0.54383867075592 -6.071E-09 4.032E-10 2.848E-04
ETOT 19 -0.54383867395138 -3.195E-09 2.140E-10 1.491E-04
At SCF step 19, etot is converged :
for the second time, diff in etot= 3.195E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.02911607E-02 sigma(3 2)= -1.36997488E-08
sigma(2 2)= -1.94948767E-02 sigma(3 1)= -4.15428439E-09
sigma(3 3)= -1.94949228E-02 sigma(2 1)= -4.48809321E-09
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 6.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5000000E+02
convergence: {deltae: -3.195E-09, res2: 1.491E-04, residm: 2.140E-10, diffor: 0.000E+00, }
etotal : -5.43838674E-01
entropy : 0.00000000E+00
fermie : -3.61967684E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.02911607E-02, -4.48809321E-09, -4.15428439E-09, ]
- [ -4.48809321E-09, -1.94948767E-02, -1.36997488E-08, ]
- [ -4.15428439E-09, -1.36997488E-08, -1.94949228E-02, ]
pressure_GPa: 6.7944E+02
xred :
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.56703482
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.321E-11; max= 21.405E-11
reduced coordinates (array xred) for 1 atoms
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.58753162577000 1.32294302147500 1.32294302147500
length scales= 6.000000000000 5.000000000000 5.000000000000 bohr
= 3.175063251540 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.20944
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36197 0.14158
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 2.03745534923091E-01
hartree : 2.45326967806143E-01
xc : -2.10221478279894E-01
'Ion-ion energy' : 0.00000000000000E+00
psp_core : 0.00000000000000E+00
local_psp : -7.82689698400720E-01
non_local_psp : 0.00000000000000E+00
total_energy : -5.43838673951380E-01
total_energy_eV : -1.47986029148044E+01
band_energy : -3.61967683596272E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.02911607E-02 sigma(3 2)= -1.36997488E-08
sigma(2 2)= -1.94948767E-02 sigma(3 1)= -4.15428439E-09
sigma(3 3)= -1.94949228E-02 sigma(2 1)= -4.48809321E-09
-Cartesian components of stress tensor (GPa) [Pressure= 6.7944E+02 GPa]
- sigma(1 1)= -8.91196566E+02 sigma(3 2)= -4.03060457E-04
- sigma(2 2)= -5.73558977E+02 sigma(3 1)= -1.22223246E-04
- sigma(3 3)= -5.73560335E+02 sigma(2 1)= -1.32044239E-04
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
acell2 5.0000000000E+00 5.0000000000E+00 5.5000000000E+00 Bohr
acell3 5.0000000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell4 5.0000000000E+00 5.5000000000E+00 5.0000000000E+00 Bohr
acell5 5.0000000000E+00 6.0000000000E+00 5.0000000000E+00 Bohr
acell6 5.5000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
acell7 6.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 1.00794000E+00
diemac 3.00000000E+00
diemix 4.00000000E-01
ecut 5.00000000E+01 Hartree
etotal1 -5.6241661033E-01
etotal2 -5.5191385944E-01
etotal3 -5.4383867399E-01
etotal4 -5.5191385945E-01
etotal5 -5.4383867237E-01
etotal6 -5.5191385973E-01
etotal7 -5.4383867395E-01
fcart1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart3 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart4 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart5 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart6 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart7 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 312
icoulomb 1
iscf 2
istwfk 2
jdtset 1 2 3 4 5 6 7
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.00000000E+00
P mkmem 1
natom 1
nband 2
ndtset 7
ngfft1 32 32 32
ngfft2 32 32 36
ngfft3 32 32 40
ngfft4 32 36 32
ngfft5 32 40 32
ngfft6 36 32 32
ngfft7 40 32 32
nkpt 1
nstep 100
nsym 1
ntypat 1
occ 1.000000 0.000000
optforces 0
prtden 0
prteig 0
prtwf 0
spgroup 1
strten1 -2.2439071815E-02 -2.2439077780E-02 -2.2439006556E-02
-1.2471824799E-08 -1.2098437267E-08 -1.3601346516E-08
strten2 -2.0676796892E-02 -2.0676781754E-02 -2.6450511449E-02
-8.7271720262E-09 -8.8789701028E-09 -1.4294872934E-08
strten3 -1.9494902485E-02 -1.9494892723E-02 -3.0291123932E-02
-4.1272477562E-09 -4.1189286560E-09 -1.3647812319E-08
strten4 -2.0676758092E-02 -2.6450542490E-02 -2.0676772730E-02
-8.5788557241E-09 -1.3943533297E-08 -8.5961313255E-09
strten5 -1.9496003539E-02 -3.0291732930E-02 -1.9496001636E-02
-3.7811596648E-09 -1.4244298227E-08 -2.8196737600E-09
strten6 -2.6450232530E-02 -2.0676777707E-02 -2.0676746575E-02
-1.3818248287E-08 -8.7499406319E-09 -9.1160153312E-09
strten7 -3.0291160708E-02 -1.9494876658E-02 -1.9494922811E-02
-1.3699748786E-08 -4.1542843902E-09 -4.4880932115E-09
toldfe 1.00000000E-08 Hartree
typat 1
xangst1 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
xangst2 1.3229430215E+00 1.3229430215E+00 1.4552373236E+00
xangst3 1.3229430215E+00 1.3229430215E+00 1.5875316258E+00
xangst4 1.3229430215E+00 1.4552373236E+00 1.3229430215E+00
xangst5 1.3229430215E+00 1.5875316258E+00 1.3229430215E+00
xangst6 1.4552373236E+00 1.3229430215E+00 1.3229430215E+00
xangst7 1.5875316258E+00 1.3229430215E+00 1.3229430215E+00
xcart1 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
xcart2 2.5000000000E+00 2.5000000000E+00 2.7500000000E+00
xcart3 2.5000000000E+00 2.5000000000E+00 3.0000000000E+00
xcart4 2.5000000000E+00 2.7500000000E+00 2.5000000000E+00
xcart5 2.5000000000E+00 3.0000000000E+00 2.5000000000E+00
xcart6 2.7500000000E+00 2.5000000000E+00 2.5000000000E+00
xcart7 3.0000000000E+00 2.5000000000E+00 2.5000000000E+00
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] 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
-
- Proc. 0 individual time (sec): cpu= 2.9 wall= 3.1
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