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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t43/t43.abi
- output file -> t43.abo
- root for input files -> t43i
- root for output files -> t43o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 8.585 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 19683 nkpt = 1
================================================================================
P This job should need less than 6.352 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 13824 nkpt = 1
================================================================================
P This job should need less than 4.644 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 8000 nkpt = 1
================================================================================
P This job should need less than 2.899 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
boxcutmin1 2.00000000E+00
boxcutmin2 1.80000000E+00
boxcutmin3 1.60000000E+00
boxcutmin4 1.40000000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.00000000E+01 Hartree
- fftalg 512
istwfk 2
jdtset 1 2 3 4
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 4
ngfft1 30 30 30
ngfft2 27 27 27
ngfft3 24 24 24
ngfft4 20 20 20
nkpt 1
nstep 10
nsym 16
ntypat 1
occ 2.000000
spgroup 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
toldfe 1.00000000E-10 Hartree
typat 1 1
xangst -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 reciprocal space.
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
-1.92143215E-02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1013590048942 -1.101E+00 2.790E-06 8.389E+00
ETOT 2 -1.1034112554202 -2.052E-03 2.690E-10 1.669E+00
ETOT 3 -1.1037113970231 -3.001E-04 1.998E-06 3.577E-02
ETOT 4 -1.1037222774095 -1.088E-05 7.360E-08 3.043E-04
ETOT 5 -1.1037224136670 -1.363E-07 4.388E-10 2.636E-05
ETOT 6 -1.1037224211475 -7.480E-09 3.111E-11 1.162E-06
ETOT 7 -1.1037224213344 -1.870E-10 1.061E-12 2.786E-08
ETOT 8 -1.1037224213388 -4.369E-12 2.266E-14 3.737E-09
ETOT 9 -1.1037224213389 -5.795E-14 1.363E-17 2.611E-11
At SCF step 9, etot is converged :
for the second time, diff in etot= 5.795E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64356456E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.60108662E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.60108662E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -5.795E-14, res2: 2.611E-11, residm: 1.363E-17, diffor: null, }
etotal : -1.10372242E+00
entropy : 0.00000000E+00
fermie : -3.65256885E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64356456E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.60108662E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.60108662E-05, ]
pressure_GPa: -5.4513E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.74039649E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.74039649E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.74039649E-02, max: 3.74039649E-02, mean: 3.74039649E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.44122104
2 2.00000 1.44122104
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.635E-18; max= 13.635E-18
reduced coordinates (array xred) for 2 atoms
-0.070000000000 0.000000000000 0.000000000000
0.070000000000 0.000000000000 0.000000000000
rms dE/dt= 2.1595E-01; max dE/dt= 3.7404E-01; dE/dt below (all hartree)
1 0.374039648858 0.000000000000 0.000000000000
2 -0.374039648858 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.37042404601300 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03740396488583 -0.00000000000000 -0.00000000000000
2 0.03740396488583 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1595189E-02 3.7403965E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.92338904599880 -0.00000000000000 -0.00000000000000
2 1.92338904599880 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1104692E+00 1.9233890E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t43o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.36526 Average Vxc (hartree)= -0.07416
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36526
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.00347979575131E+00
hartree : 7.18375382214039E-01
xc : -6.34655708050070E-01
Ewald energy : 1.51051118525613E-01
psp_core : -1.92143215271889E-05
local_psp : -2.34195379545824E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.10372242133887E+00
total_energy_eV : -3.00338144819407E+01
band_energy : -7.30513769662955E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64356456E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.60108662E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.60108662E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4513E-01 GPa]
- sigma(1 1)= -4.83553308E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.05947608E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.05947608E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.000 => boxcut(ratio)= 1.82645
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 reciprocal space.
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1013536606476 -1.101E+00 2.788E-06 6.115E+00
ETOT 2 -1.1034057998673 -2.052E-03 2.695E-10 1.218E+00
ETOT 3 -1.1037059496154 -3.001E-04 1.998E-06 2.589E-02
ETOT 4 -1.1037168696412 -1.092E-05 6.940E-08 2.467E-04
ETOT 5 -1.1037169457389 -7.610E-08 2.591E-10 1.253E-05
ETOT 6 -1.1037169478019 -2.063E-09 7.798E-12 6.695E-07
ETOT 7 -1.1037169478409 -3.897E-11 7.240E-14 1.715E-09
ETOT 8 -1.1037169478409 -2.953E-14 3.939E-17 4.914E-10
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.953E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64362751E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.60186807E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.60186807E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -2.953E-14, res2: 4.914E-10, residm: 3.939E-17, diffor: null, }
etotal : -1.10371695E+00
entropy : 0.00000000E+00
fermie : -3.65255563E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64362751E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.60186807E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.60186807E-05, ]
pressure_GPa: -5.4528E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.73963010E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.73963010E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.73963010E-02, max: 3.73963010E-02, mean: 3.73963010E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.47180307
2 2.00000 1.47180307
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.388E-18; max= 39.388E-18
reduced coordinates (array xred) for 2 atoms
-0.070000000000 0.000000000000 0.000000000000
0.070000000000 0.000000000000 0.000000000000
rms dE/dt= 2.1591E-01; max dE/dt= 3.7396E-01; dE/dt below (all hartree)
1 0.373963009591 0.000000000000 0.000000000000
2 -0.373963009591 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.37042404601300 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03739630095913 -0.00000000000000 -0.00000000000000
2 0.03739630095913 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1590764E-02 3.7396301E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.92299495107598 -0.00000000000000 -0.00000000000000
2 1.92299495107598 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1102417E+00 1.9229950E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t43o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.36526 Average Vxc (hartree)= -0.07416
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36526
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.00346259118154E+00
hartree : 7.18371625016502E-01
xc : -6.34653598119001E-01
Ewald energy : 1.51051118525613E-01
psp_core : -1.92143215271889E-05
local_psp : -2.34192947012404E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.10371694784091E+00
total_energy_eV : -3.00336655404865E+01
band_energy : -7.30511126727787E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64362751E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.60186807E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.60186807E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4528E-01 GPa]
- sigma(1 1)= -4.83571827E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.05970599E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.05970599E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 1.68596
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 reciprocal space.
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1013168660927 -1.101E+00 2.781E-06 4.297E+00
ETOT 2 -1.1033681831603 -2.051E-03 2.731E-10 8.560E-01
ETOT 3 -1.1036681947173 -3.000E-04 2.001E-06 1.834E-02
ETOT 4 -1.1036791229064 -1.093E-05 7.117E-08 1.616E-04
ETOT 5 -1.1036792236838 -1.008E-07 3.812E-10 9.149E-06
ETOT 6 -1.1036792260100 -2.326E-09 8.664E-12 4.674E-07
ETOT 7 -1.1036792260483 -3.831E-11 8.891E-14 1.918E-09
ETOT 8 -1.1036792260487 -3.939E-13 1.194E-15 5.172E-10
At SCF step 8, etot is converged :
for the second time, diff in etot= 3.939E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64792501E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.60873254E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.60873254E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -3.939E-13, res2: 5.172E-10, residm: 1.194E-15, diffor: null, }
etotal : -1.10367923E+00
entropy : 0.00000000E+00
fermie : -3.65248088E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64792501E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.60873254E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.60873254E-05, ]
pressure_GPa: -5.4620E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.73814365E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.73814365E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.73814365E-02, max: 3.73814365E-02, mean: 3.73814365E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.44714772
2 2.00000 1.44714772
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.944E-16; max= 11.944E-16
reduced coordinates (array xred) for 2 atoms
-0.070000000000 0.000000000000 0.000000000000
0.070000000000 0.000000000000 0.000000000000
rms dE/dt= 2.1582E-01; max dE/dt= 3.7381E-01; dE/dt below (all hartree)
1 0.373814365147 0.000000000000 0.000000000000
2 -0.373814365147 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.37042404601300 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03738143651472 -0.00000000000000 -0.00000000000000
2 0.03738143651472 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1582182E-02 3.7381437E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.92223059067627 -0.00000000000000 -0.00000000000000
2 1.92223059067627 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1098003E+00 1.9222306E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t43o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.36525 Average Vxc (hartree)= -0.07416
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36525
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.00334607149859E+00
hartree : 7.18343707717174E-01
xc : -6.34638031780259E-01
Ewald energy : 1.51051118525613E-01
psp_core : -1.92143215271889E-05
local_psp : -2.34176287768829E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.10367922604869E+00
total_energy_eV : -3.00326390783187E+01
band_energy : -7.30496175321742E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64792501E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.60873254E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.60873254E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4620E-01 GPa]
- sigma(1 1)= -4.84836196E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.06172559E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.06172559E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 10.000 => boxcut(ratio)= 1.40496
getcut : WARNING -
Note that boxcut < 1.5; this usually means
that the forces are being fairly strongly affected by the smallness of the fft box.
Be sure to test with larger ngfft(1:3) values.
This situation might happen when optimizing the cell parameters.
Your starting geometry might be crazy.
See https://wiki.abinit.org/doku.php?id=howto:troubleshooting#incorrect_initial_geometry .
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/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 reciprocal space.
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1007943164734 -1.101E+00 2.790E-06 2.534E+00
ETOT 2 -1.1028341259033 -2.040E-03 3.061E-10 5.125E-01
ETOT 3 -1.1031319174445 -2.978E-04 2.054E-06 1.110E-02
ETOT 4 -1.1031433121396 -1.139E-05 7.363E-08 9.088E-05
ETOT 5 -1.1031434279376 -1.158E-07 3.623E-10 7.617E-06
ETOT 6 -1.1031434340942 -6.157E-09 2.797E-11 3.308E-07
ETOT 7 -1.1031434343282 -2.340E-10 7.815E-13 8.932E-09
ETOT 8 -1.1031434343309 -2.635E-12 8.967E-15 8.014E-10
ETOT 9 -1.1031434343309 -7.527E-14 1.387E-17 5.731E-12
At SCF step 9, etot is converged :
for the second time, diff in etot= 7.527E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.68376730E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.68295269E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.68295269E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -7.527E-14, res2: 5.731E-12, residm: 1.387E-17, diffor: null, }
etotal : -1.10314343E+00
entropy : 0.00000000E+00
fermie : -3.65156330E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.68376730E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.68295269E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.68295269E-05, ]
pressure_GPa: -5.5725E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.75730972E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.75730972E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.75730972E-02, max: 3.75730972E-02, mean: 3.75730972E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.45723699
2 2.00000 1.45723699
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.873E-18; max= 13.873E-18
reduced coordinates (array xred) for 2 atoms
-0.070000000000 0.000000000000 0.000000000000
0.070000000000 0.000000000000 0.000000000000
rms dE/dt= 2.1693E-01; max dE/dt= 3.7573E-01; dE/dt below (all hartree)
1 0.375730972457 0.000000000000 0.000000000000
2 -0.375730972457 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.37042404601300 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.03757309724571 -0.00000000000000 -0.00000000000000
2 0.03757309724571 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1692838E-02 3.7573097E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.93208618089630 -0.00000000000000 -0.00000000000000
2 1.93208618089630 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1154905E+00 1.9320862E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t43o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.36516 Average Vxc (hartree)= -0.07418
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36516
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.00177166592338E+00
hartree : 7.17916645427182E-01
xc : -6.34401552629951E-01
Ewald energy : 1.51051118525613E-01
psp_core : -1.92143215271889E-05
local_psp : -2.33946209725563E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.10314343433094E+00
total_energy_eV : -3.00180594442178E+01
band_energy : -7.30312660938968E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.68376730E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.68295269E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.68295269E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.5725E-01 GPa]
- sigma(1 1)= -4.95381361E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.08356191E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.08356191E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
boxcutmin1 2.00000000E+00
boxcutmin2 1.80000000E+00
boxcutmin3 1.60000000E+00
boxcutmin4 1.40000000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.00000000E+01 Hartree
etotal1 -1.1037224213E+00
etotal2 -1.1037169478E+00
etotal3 -1.1036792260E+00
etotal4 -1.1031434343E+00
fcart1 -3.7403964886E-02 -0.0000000000E+00 -0.0000000000E+00
3.7403964886E-02 -0.0000000000E+00 -0.0000000000E+00
fcart2 -3.7396300959E-02 -0.0000000000E+00 -0.0000000000E+00
3.7396300959E-02 -0.0000000000E+00 -0.0000000000E+00
fcart3 -3.7381436515E-02 -0.0000000000E+00 -0.0000000000E+00
3.7381436515E-02 -0.0000000000E+00 -0.0000000000E+00
fcart4 -3.7573097246E-02 -0.0000000000E+00 -0.0000000000E+00
3.7573097246E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk 2
jdtset 1 2 3 4
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 4
ngfft1 30 30 30
ngfft2 27 27 27
ngfft3 24 24 24
ngfft4 20 20 20
nkpt 1
nstep 10
nsym 16
ntypat 1
occ 2.000000
spgroup 123
strten1 -1.6435645627E-05 3.6010866207E-05 3.6010866207E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.6436275092E-05 3.6018680720E-05 3.6018680720E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -1.6479250122E-05 3.6087325390E-05 3.6087325390E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -1.6837673043E-05 3.6829526903E-05 3.6829526903E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
toldfe 1.00000000E-10 Hartree
typat 1 1
xangst -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] 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= 0.7 wall= 2.5
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Calculation completed.
.Delivered 40 WARNINGs and 25 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 2.5
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