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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t03/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 1
mpw = 3743 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 21.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.345 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 1
mpw = 3743 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 21.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.345 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3
occopt = 7 xclevel = 2
- mband = 6 mffmem = 1 mkmem = 1
mpw = 3743 nfft = 64000 nkpt = 1
================================================================================
P This job should need less than 21.661 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.345 Mbytes ; DEN or POT disk file : 0.490 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 1.59994000E+01 1.59994000E+01 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.80000000E+01 Hartree
enunit 2
- fftalg 512
istwfk 1
ixc1 -106131
ixc2 -106132
ixc3 -110131
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 1
nband 6
ndtset 3
ngfft 40 40 40
nkpt 1
nstep 6
nsym 48
ntypat 3
occ 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
occopt 7
prtwf 0
spgroup 221
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
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 1 0 0 0 0 1
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 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 -1 0 0 0 0 1 0 1 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 1 0 0
toldfe 1.00000000E-08 Hartree
tsmear 2.00000000E-02 Hartree
typat1 1
typat2 2
typat3 3
znucl 8.00000 8.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3743, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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= 40 40 40
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.blyp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.blyp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 18 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2434203
cc(1:2)= -16.9918924 2.5661421
for angular momentum l = 0 r(l) = 0.2208314
h11, h12, h13 = 18.3888510 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2172007
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0070171 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.12265823
--- l ekb(1:nproj) -->
0 0.702008
1 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.bp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.bp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 19 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2440184
cc(1:2)= -16.7059080 2.4929267
for angular momentum l = 0 r(l) = 0.2208649
h11, h12, h13 = 18.3475937 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2129036
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0074058 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.13322981
--- l ekb(1:nproj) -->
0 0.700751
1 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.olyp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.olyp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 25 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2434001
cc(1:2)= -16.3472155 2.4177260
for angular momentum l = 0 r(l) = 0.2207902
h11, h12, h13 = 18.3144392 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2200899
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0067427 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.16810484
--- l ekb(1:nproj) -->
0 0.698776
1 0.000000
pspatm: atomic psp has been read and splines computed
7.35949377E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3743.000 3743.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -14.882836627310 -1.488E+01 3.949E-02 8.056E+02
ETOT 2 -15.042589994676 -1.598E-01 1.121E-07 6.440E+02
ETOT 3 -15.052451033869 -9.861E-03 1.443E-05 4.519E+02
ETOT 4 -15.055816997003 -3.366E-03 4.681E-06 2.142E+02
ETOT 5 -15.057376128766 -1.559E-03 5.382E-06 2.406E+01
ETOT 6 -15.057404785608 -2.866E-05 6.178E-08 8.376E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.83346908E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.83346908E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.83346908E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum energy difference= 2.866E-05 exceeds toldfe= 1.000E-08
--- !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: -2.866E-05, res2: 8.376E+00, residm: 6.178E-08, diffor: null, }
etotal : -1.50574048E+01
entropy : 0.00000000E+00
fermie : -2.80486234E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.83346908E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.83346908E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.83346908E-04, ]
pressure_GPa: -2.0105E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.17305066
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.442E-09; max= 61.780E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.28049 Average Vxc (hartree)= -0.08255
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.88049 -0.28658 -0.28658 -0.28658 -0.01937 0.16404
occupation numbers for kpt# 1
2.00000 1.33333 1.33333 1.33333 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -7.63242 Average Vxc (eV)= -2.24638
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-23.95928 -7.79817 -7.79817 -7.79817 -0.52719 4.46363
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.28650080013677E+00
hartree : 7.90297258791630E+00
xc : -3.07623800162318E+00
Ewald energy : -5.10713546306510E+00
psp_core : 7.35949376581425E-04
local_psp : -2.58444000998697E+01
non_local_psp : 1.81101190547747E+00
internal : -1.50265523216509E+01
'-kT*entropy' : -3.08524639573002E-02
total_energy : -1.50574047856082E+01
total_energy_eV : -4.09732821556585E+02
band_energy : -2.90728516871517E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.83346908E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.83346908E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.83346908E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0105E+01 GPa]
- sigma(1 1)= 2.01047568E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.01047568E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.01047568E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3743, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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= 40 40 40
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.blyp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.blyp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 18 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2434203
cc(1:2)= -16.9918924 2.5661421
for angular momentum l = 0 r(l) = 0.2208314
h11, h12, h13 = 18.3888510 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2172007
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0070171 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.12265823
--- l ekb(1:nproj) -->
0 0.702008
1 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.bp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.bp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 19 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2440184
cc(1:2)= -16.7059080 2.4929267
for angular momentum l = 0 r(l) = 0.2208649
h11, h12, h13 = 18.3475937 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2129036
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0074058 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.13322981
--- l ekb(1:nproj) -->
0 0.700751
1 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.olyp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.olyp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 25 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2434001
cc(1:2)= -16.3472155 2.4177260
for angular momentum l = 0 r(l) = 0.2207902
h11, h12, h13 = 18.3144392 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2200899
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0067427 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.16810484
--- l ekb(1:nproj) -->
0 0.698776
1 0.000000
pspatm: atomic psp has been read and splines computed
7.99378834E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3743.000 3743.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -14.971714899818 -1.497E+01 4.916E-02 5.461E+02
ETOT 2 -15.084028837497 -1.123E-01 1.171E-07 7.113E+02
ETOT 3 -15.089345973559 -5.317E-03 3.529E-06 5.575E+02
ETOT 4 -15.095186066044 -5.840E-03 1.028E-05 2.053E+02
ETOT 5 -15.096796547222 -1.610E-03 5.318E-06 2.661E+01
ETOT 6 -15.096839081600 -4.253E-05 1.725E-07 7.429E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.73478507E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73478507E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73478507E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum energy difference= 4.253E-05 exceeds toldfe= 1.000E-08
--- !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: -4.253E-05, res2: 7.429E+00, residm: 1.725E-07, diffor: null, }
etotal : -1.50968391E+01
entropy : 0.00000000E+00
fermie : -2.85728895E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.73478507E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.73478507E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.73478507E-04, ]
pressure_GPa: -1.9814E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.18629893
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.746E-09; max= 17.254E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t03o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.28573 Average Vxc (hartree)= -0.07779
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.88776 -0.29182 -0.29182 -0.29182 -0.01338 0.17071
occupation numbers for kpt# 1
2.00000 1.33333 1.33333 1.33333 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -7.77508 Average Vxc (eV)= -2.11679
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-24.15714 -7.94083 -7.94083 -7.94083 -0.36410 4.64514
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 9.29279226847678E+00
hartree : 7.92481477228104E+00
xc : -3.11724157193024E+00
Ewald energy : -5.10713546306510E+00
psp_core : 7.99378834143592E-04
local_psp : -2.58662002862202E+01
non_local_psp : 1.80618428398137E+00
internal : -1.50659866176422E+01
'-kT*entropy' : -3.08524639573003E-02
total_energy : -1.50968390815995E+01
total_energy_eV : -4.10805883322055E+02
band_energy : -2.94279825800546E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.73478507E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.73478507E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.73478507E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9814E+01 GPa]
- sigma(1 1)= 1.98144184E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.98144184E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.98144184E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3743, }
cutoff_energies: {ecut: 18.0, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
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= 40 40 40
ecut(hartree)= 18.000 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.blyp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.blyp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 18 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2434203
cc(1:2)= -16.9918924 2.5661421
for angular momentum l = 0 r(l) = 0.2208314
h11, h12, h13 = 18.3888510 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2172007
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0070171 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.12265823
--- l ekb(1:nproj) -->
0 0.702008
1 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.bp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.bp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 19 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2440184
cc(1:2)= -16.7059080 2.4929267
for angular momentum l = 0 r(l) = 0.2208649
h11, h12, h13 = 18.3475937 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2129036
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0074058 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.13322981
--- l ekb(1:nproj) -->
0 0.700751
1 0.000000
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.olyp.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o.6.olyp.hgh
- Goedecker pseudopotential for O
- 8.00000 6.00000 70301 znucl, zion, pspdat
10 25 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2434001
cc(1:2)= -16.3472155 2.4177260
for angular momentum l = 0 r(l) = 0.2207902
h11, h12, h13 = 18.3144392 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
for angular momentum l = 1 r(l) = 0.2200899
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
h22, h23 = 0.0000000 0.0000000
h33 = 0.0000000
k11, k12, k13 = 0.0067427 0.0000000 0.0000000
k22, k23 = 0.0000000 0.0000000
k33 = 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= 0.16810484
--- l ekb(1:nproj) -->
0 0.698776
1 0.000000
pspatm: atomic psp has been read and splines computed
1.00862906E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3743.000 3743.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -14.904225024430 -1.490E+01 2.431E-02 1.474E+03
ETOT 2 -15.069421413213 -1.652E-01 2.101E-07 5.144E+02
ETOT 3 -15.083015978042 -1.359E-02 2.596E-05 3.564E+02
ETOT 4 -15.085616812619 -2.601E-03 2.721E-06 1.886E+02
ETOT 5 -15.087129223051 -1.512E-03 3.212E-06 2.546E+01
ETOT 6 -15.087216343714 -8.712E-05 1.224E-07 3.665E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.67834910E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.67834910E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.67834910E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum energy difference= 8.712E-05 exceeds toldfe= 1.000E-08
--- !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: -8.712E-05, res2: 3.665E+00, residm: 1.224E-07, diffor: null, }
etotal : -1.50872163E+01
entropy : 0.00000000E+00
fermie : -2.81545730E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.67834910E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.67834910E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.67834910E-04, ]
pressure_GPa: -1.9648E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 5.19511354
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.053E-09; max= 12.244E-08
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t03o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.28155 Average Vxc (hartree)= -0.10075
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.88878 -0.28764 -0.28764 -0.28764 -0.03903 0.13944
occupation numbers for kpt# 1
2.00000 1.33333 1.33333 1.33333 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -7.66125 Average Vxc (eV)= -2.74149
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-24.18507 -7.82700 -7.82700 -7.82700 -1.06217 3.79436
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 9.32062878679316E+00
hartree : 7.95322422192560E+00
xc : -3.12550114588417E+00
Ewald energy : -5.10713546306510E+00
psp_core : 1.00862905745594E-03
local_psp : -2.58957371792101E+01
non_local_psp : 1.79714827062634E+00
internal : -1.50563638797568E+01
'-kT*entropy' : -3.08524639572986E-02
total_energy : -1.50872163437141E+01
total_energy_eV : -4.10544035307671E+02
band_energy : -2.92811849047887E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.67834910E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.67834910E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.67834910E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9648E+01 GPa]
- sigma(1 1)= 1.96483781E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.96483781E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.96483781E+01 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 1.59994000E+01 1.59994000E+01 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.80000000E+01 Hartree
enunit 2
etotal1 -1.5057404786E+01
etotal2 -1.5096839082E+01
etotal3 -1.5087216344E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk 1
ixc1 -106131
ixc2 -106132
ixc3 -110131
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 1
nband 6
ndtset 3
ngfft 40 40 40
nkpt 1
nstep 6
nsym 48
ntypat 3
occ 2.000000 1.333333 1.333333 1.333333 0.000000 0.000000
occopt 7
prtwf 0
spgroup 221
strten1 6.8334690793E-04 6.8334690793E-04 6.8334690793E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 6.7347850707E-04 6.7347850707E-04 6.7347850707E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 6.6783491005E-04 6.6783491005E-04 6.6783491005E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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 1 0 0 0 0 1
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 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 -1 0 0 0 0 1 0 1 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 1 0 0
toldfe 1.00000000E-08 Hartree
tsmear 2.00000000E-02 Hartree
typat1 1
typat2 2
typat3 3
znucl 8.00000 8.00000 8.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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