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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t90/t90.abi
- output file -> t90.abo
- root for input files -> t90i
- root for output files -> t90o
DATASET 1 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 120 mpssoang = 2 mqgrid = 5402
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1936 nfft = 87480 nkpt = 1
================================================================================
P This job should need less than 28.070 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.150 Mbytes ; DEN or POT disk file : 0.669 Mbytes.
================================================================================
DATASET 2 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 120 mpssoang = 2 mqgrid = 5402
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1936 nfft = 87480 nkpt = 1
================================================================================
P This job should need less than 28.070 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.150 Mbytes ; DEN or POT disk file : 0.669 Mbytes.
================================================================================
DATASET 3 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 120 mpssoang = 2 mqgrid = 5402
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1936 nfft = 87480 nkpt = 1
================================================================================
P This job should need less than 28.070 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.150 Mbytes ; DEN or POT disk file : 0.669 Mbytes.
================================================================================
DATASET 4 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
lnmax = 4 mgfft = 120 mpssoang = 2 mqgrid = 5402
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1936 nfft = 87480 nkpt = 1
================================================================================
P This job should need less than 28.070 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.150 Mbytes ; DEN or POT disk file : 0.669 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 4.6487000000E+00 4.6487000000E+00 2.0000000000E+01 Bohr
amu 1.20110000E+01
ecut 3.60000000E+01 Hartree
- fftalg 512
icutcoul1 3
icutcoul2 0
icutcoul3 2
icutcoul4 2
istwfk 9
ixc 7
jdtset 1 2 3 4
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.64870000E+00
P mkmem 1
natom 2
nband 5
ndtset 4
ngfft 27 27 120
nkpt 1
nstep 50
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 191
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 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
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
tolvrs 1.00000000E-10
typat 1 1
vcutgeo1 0.0000000 0.0000000 0.0000000
vcutgeo2 0.0000000 0.0000000 0.0000000
vcutgeo3 1.0000000 1.0000000 0.0000000
vcutgeo4 -1.0000000 1.0000000 0.0000000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2299930448E+00 7.1013681551E-01 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.3243500000E+00 1.3419640982E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
znucl 6.00000
================================================================================
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: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1936, }
cutoff_energies: {ecut: 36.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6487000 0.0000000 0.0000000 G(1)= 0.2151139 0.1241961 0.0000000
R(2)= -2.3243500 4.0258923 0.0000000 G(2)= 0.0000000 0.2483921 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 3.7430331E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 120
ecut(hartree)= 36.000 => boxcut(ratio)= 2.07278
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.psp8
- C ONCVPSP-3.2.3 r_core= 1.51078 1.70218
- 6.00000 4.00000 160922 znucl, zion, pspdat
8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
extension_switch 1
pspatm : epsatm= 6.54852399
--- l ekb(1:nproj) -->
0 5.385069 0.619074
1 -3.489168 -1.040664
pspatm: atomic psp has been read and splines computed
1.04776384E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3872.000 3872.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.938363660249 -1.194E+01 1.861E-02 7.929E+02
ETOT 2 -11.974347709846 -3.598E-02 3.057E-02 1.838E+02
ETOT 3 -11.974960136250 -6.124E-04 1.069E-04 1.200E+02
ETOT 4 -11.975276543177 -3.164E-04 1.049E-06 6.332E+01
ETOT 5 -11.975326542734 -5.000E-05 1.044E-07 3.080E+01
ETOT 6 -11.975343357892 -1.682E-05 4.060E-08 8.923E+00
ETOT 7 -11.975344948201 -1.590E-06 3.149E-09 1.330E+00
ETOT 8 -11.975345298088 -3.499E-07 1.757E-09 1.465E-02
ETOT 9 -11.975345299534 -1.446E-09 7.149E-12 8.141E-06
ETOT 10 -11.975345299548 -1.421E-11 1.849E-13 2.461E-07
ETOT 11 -11.975345299550 -1.792E-12 3.308E-15 2.661E-09
ETOT 12 -11.975345299553 -2.975E-12 1.293E-16 9.918E-12
At SCF step 12 vres2 = 9.92E-12 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22337797E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22337797E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65235353E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.7430331E+02
convergence: {deltae: -2.975E-12, res2: 9.918E-12, residm: 1.293E-16, diffor: null, }
etotal : -1.19753453E+01
entropy : 0.00000000E+00
fermie : -1.38253206E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.22337797E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.22337797E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65235353E-07, ]
pressure_GPa: 2.3979E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 6.6667E-01, 3.3333E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 4.83218734
2 2.00000 4.83218734
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.816E-18; max= 12.927E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.666666666667 0.333333333333 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
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.22999304478617 0.71013681550866 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -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= 4.648700000000 4.648700000000 20.000000000000 bohr
= 2.459986089572 2.459986089572 10.583544171800 angstroms
prteigrs : about to open file t90o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.13825 Average Vxc (hartree)= -0.14937
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.57236 -0.53923 -0.28684 -0.13825 0.01072
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.02270959911221E+00
hartree : 2.56340303685698E+01
xc : -4.24916398955586E+00
Ewald energy : 1.60009748836687E+01
psp_core : 2.79923743745905E-01
local_psp : -5.64064042673620E+01
non_local_psp : -1.25741563773144E+00
total_energy : -1.19753452995527E+01
total_energy_eV : -3.25865717802175E+02
band_energy : -3.07336167494405E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22337797E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.22337797E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65235353E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.3979E+00 GPa]
- sigma(1 1)= -3.59930166E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.59930166E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86139110E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1936, }
cutoff_energies: {ecut: 36.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6487000 0.0000000 0.0000000 G(1)= 0.2151139 0.1241961 0.0000000
R(2)= -2.3243500 4.0258923 0.0000000 G(2)= 0.0000000 0.2483921 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 3.7430331E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 120
ecut(hartree)= 36.000 => boxcut(ratio)= 2.07278
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3872.000 3872.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -12.304845680565 -1.230E+01 1.839E-02 1.116E+03
ETOT 2 -12.334611623411 -2.977E-02 2.893E-06 2.687E+02
ETOT 3 -12.336422120947 -1.810E-03 9.757E-06 1.058E+02
ETOT 4 -12.336851658943 -4.295E-04 2.946E-06 4.444E+01
ETOT 5 -12.336877776706 -2.612E-05 1.123E-07 2.440E+01
ETOT 6 -12.336885046793 -7.270E-06 3.737E-08 1.229E+01
ETOT 7 -12.336887788833 -2.742E-06 8.980E-09 1.516E+00
ETOT 8 -12.336889407097 -1.618E-06 2.557E-08 3.791E-03
ETOT 9 -12.336889411827 -4.730E-09 9.297E-12 1.137E-05
ETOT 10 -12.336889411903 -7.577E-11 2.455E-12 8.039E-07
ETOT 11 -12.336889411904 -1.412E-12 4.082E-14 2.112E-08
ETOT 12 -12.336889411905 -8.207E-13 3.970E-16 2.589E-10
ETOT 13 -12.336889411906 -1.339E-12 3.320E-17 9.899E-13
At SCF step 13 vres2 = 9.90E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.72179750E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.72179750E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.56259746E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.7430331E+02
convergence: {deltae: -1.339E-12, res2: 9.899E-13, residm: 3.320E-17, diffor: null, }
etotal : -1.23368894E+01
entropy : 0.00000000E+00
fermie : -1.14971736E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.72179750E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.72179750E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.56259746E-03, ]
pressure_GPa: -1.1774E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 6.6667E-01, 3.3333E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ 3.98040680E-18, 2.29808894E-18, -4.87459244E-34, ]
- [ -3.98040680E-18, -2.29808894E-18, 4.87459244E-34, ]
force_length_stats: {min: 4.59617787E-18, max: 4.59617787E-18, mean: 4.59617787E-18, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.85363646
2 2.00000 4.85363646
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 73.407E-19; max= 33.195E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.666666666667 0.333333333333 0.000000000000
rms dE/dt= 1.0683E-17; max dE/dt= 1.8504E-17; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.22999304478617 0.71013681550866 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 2.6536045E-18 3.9804068E-18 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.3645382E-16 2.0468073E-16 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.648700000000 4.648700000000 20.000000000000 bohr
= 2.459986089572 2.459986089572 10.583544171800 angstroms
prteigrs : about to open file t90o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.11497 Average Vxc (hartree)= -0.14711
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.65216 -0.64502 -0.39324 -0.11497 -0.01037
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 7.59038919250374E+00
hartree : 2.59360470253830E+01
xc : -4.19020977358990E+00
Ewald energy : 1.67601251661764E+01
psp_core : 0.00000000000000E+00
local_psp : -5.73196168495816E+01
non_local_psp : -1.11362417279785E+00
total_energy : -1.23368894119063E+01
total_energy_eV : -3.35703833425752E+02
band_energy : -3.61080121612992E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.72179750E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.72179750E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.56259746E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1774E+02 GPa]
- sigma(1 1)= 1.38920055E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.38920055E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.53942076E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1936, }
cutoff_energies: {ecut: 36.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6487000 0.0000000 0.0000000 G(1)= 0.2151139 0.1241961 0.0000000
R(2)= -2.3243500 4.0258923 0.0000000 G(2)= 0.0000000 0.2483921 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 3.7430331E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 120
ecut(hartree)= 36.000 => boxcut(ratio)= 2.07278
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3872.000 3872.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.928712213492 -1.193E+01 8.747E-02 2.014E+03
ETOT 2 -11.973906259684 -4.519E-02 1.517E-01 7.137E+02
ETOT 3 -11.974960642951 -1.054E-03 3.136E-02 4.415E+02
ETOT 4 -11.975172049351 -2.114E-04 2.959E-04 2.811E+02
ETOT 5 -11.975292992224 -1.209E-04 3.709E-06 8.373E+01
ETOT 6 -11.975335032341 -4.204E-05 2.191E-07 2.127E+00
ETOT 7 -11.975342921392 -7.889E-06 2.907E-08 2.241E-01
ETOT 8 -11.975344055539 -1.134E-06 5.922E-09 1.270E-02
ETOT 9 -11.975344261861 -2.063E-07 1.521E-09 9.081E-05
ETOT 10 -11.975344262140 -2.790E-10 3.890E-12 3.573E-06
ETOT 11 -11.975344262141 -1.434E-12 7.945E-14 4.869E-08
ETOT 12 -11.975344262138 3.418E-12 1.990E-15 4.327E-09
ETOT 13 -11.975344262138 -2.220E-13 1.039E-16 1.723E-11
At SCF step 13 vres2 = 1.72E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.77143763E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.77143763E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.78368126E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.7430331E+02
convergence: {deltae: -2.220E-13, res2: 1.723E-11, residm: 1.039E-16, diffor: null, }
etotal : -1.19753443E+01
entropy : 0.00000000E+00
fermie : -2.31876235E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.77143763E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.77143763E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.78368126E-02, ]
pressure_GPa: -1.4050E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 6.6667E-01, 3.3333E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, 1.67207977E-29, -1.77336640E-45, ]
- [ -0.00000000E+00, -1.67207977E-29, 1.77336640E-45, ]
force_length_stats: {min: 1.67207977E-29, max: 1.67207977E-29, mean: 1.67207977E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.83219220
2 2.00000 4.83219220
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.212E-18; max= 10.391E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.666666666667 0.333333333333 0.000000000000
rms dE/dt= 3.8865E-29; max dE/dt= 6.7316E-29; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.22999304478617 0.71013681550866 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 9.6537570E-30 1.6720798E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 4.9641610E-28 8.5981792E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.648700000000 4.648700000000 20.000000000000 bohr
= 2.459986089572 2.459986089572 10.583544171800 angstroms
prteigrs : about to open file t90o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.23188 Average Vxc (hartree)= -0.14910
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.66598 -0.63286 -0.38046 -0.23188 -0.08290
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 8.02272334845190E+00
hartree : 4.25105600120259E+01
xc : -4.24916909741525E+00
Ewald energy : 3.39064118517671E+01
psp_core : 0.00000000000000E+00
local_psp : -9.09084517918904E+01
non_local_psp : -1.25741858507746E+00
total_energy : -1.19753442621382E+01
total_energy_eV : -3.25865689572692E+02
band_energy : -3.82234578839945E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.77143763E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.77143763E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.78368126E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4050E+03 GPa]
- sigma(1 1)= 1.40380518E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.40380518E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.40740738E+03 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: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1936, }
cutoff_energies: {ecut: 36.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6487000 0.0000000 0.0000000 G(1)= 0.2151139 0.1241961 0.0000000
R(2)= -2.3243500 4.0258923 0.0000000 G(2)= 0.0000000 0.2483921 0.0000000
R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000
Unit cell volume ucvol= 3.7430331E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 120
ecut(hartree)= 36.000 => boxcut(ratio)= 2.07278
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 3872.000 3872.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.928712213492 -1.193E+01 8.747E-02 2.014E+03
ETOT 2 -11.973906259684 -4.519E-02 1.517E-01 7.137E+02
ETOT 3 -11.974960642951 -1.054E-03 3.136E-02 4.415E+02
ETOT 4 -11.975172049352 -2.114E-04 2.959E-04 2.811E+02
ETOT 5 -11.975292992223 -1.209E-04 3.709E-06 8.373E+01
ETOT 6 -11.975335032342 -4.204E-05 2.191E-07 2.127E+00
ETOT 7 -11.975342921391 -7.889E-06 2.907E-08 2.241E-01
ETOT 8 -11.975344055543 -1.134E-06 5.922E-09 1.270E-02
ETOT 9 -11.975344261861 -2.063E-07 1.521E-09 9.081E-05
ETOT 10 -11.975344262144 -2.824E-10 3.890E-12 3.573E-06
ETOT 11 -11.975344262141 2.981E-12 7.945E-14 4.870E-08
ETOT 12 -11.975344262134 6.956E-12 1.990E-15 4.327E-09
ETOT 13 -11.975344262141 -6.890E-12 1.039E-16 1.724E-11
At SCF step 13 vres2 = 1.72E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.77143763E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.77143763E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.78368126E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 20.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 20.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.7430331E+02
convergence: {deltae: -6.890E-12, res2: 1.724E-11, residm: 1.039E-16, diffor: null, }
etotal : -1.19753443E+01
entropy : 0.00000000E+00
fermie : -2.31876235E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.77143763E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.77143763E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.78368126E-02, ]
pressure_GPa: -1.4050E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 6.6667E-01, 3.3333E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ 7.24031779E-30, 3.34415954E-29, -3.99007440E-45, ]
- [ -7.24031779E-30, -3.34415954E-29, 3.99007440E-45, ]
force_length_stats: {min: 3.42164069E-29, max: 3.42164069E-29, mean: 3.42164069E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.83219220
2 2.00000 4.83219220
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.210E-18; max= 10.391E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.666666666667 0.333333333333 0.000000000000
rms dE/dt= 7.3997E-29; max dE/dt= 1.5146E-28; dE/dt below (all hartree)
1 -0.000000000000 -0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.22999304478617 0.71013681550866 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.9754852E-29 3.3441595E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.0158352E-27 1.7196358E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.648700000000 4.648700000000 20.000000000000 bohr
= 2.459986089572 2.459986089572 10.583544171800 angstroms
prteigrs : about to open file t90o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.23188 Average Vxc (hartree)= -0.14910
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.66598 -0.63286 -0.38046 -0.23188 -0.08290
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 8.02272334842765E+00
hartree : 4.25105600119921E+01
xc : -4.24916909741064E+00
Ewald energy : 3.39064118517671E+01
psp_core : 0.00000000000000E+00
local_psp : -9.09084517918457E+01
non_local_psp : -1.25741858507111E+00
total_energy : -1.19753442621406E+01
total_energy_eV : -3.25865689572757E+02
band_energy : -3.82234578828947E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.77143763E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.77143763E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.78368126E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4050E+03 GPa]
- sigma(1 1)= 1.40380518E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.40380518E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.40740738E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.6487000000E+00 4.6487000000E+00 2.0000000000E+01 Bohr
amu 1.20110000E+01
ecut 3.60000000E+01 Hartree
etotal1 -1.1975345300E+01
etotal2 -1.2336889412E+01
etotal3 -1.1975344262E+01
etotal4 -1.1975344262E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 3.9804067970E-18 2.2980889357E-18 -4.8745924432E-34
-3.9804067970E-18 -2.2980889357E-18 4.8745924432E-34
fcart3 -0.0000000000E+00 1.6720797690E-29 -1.7733664002E-45
-0.0000000000E+00 -1.6720797690E-29 1.7733664002E-45
fcart4 7.2403177855E-30 3.3441595380E-29 -3.9900744004E-45
-7.2403177855E-30 -3.3441595380E-29 3.9900744004E-45
- fftalg 512
icutcoul1 3
icutcoul2 0
icutcoul3 2
icutcoul4 2
istwfk 9
ixc 7
jdtset 1 2 3 4
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 4.64870000E+00
P mkmem 1
natom 2
nband 5
ndtset 4
ngfft 27 27 120
nkpt 1
nstep 50
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 191
strten1 -1.2233779728E-04 -1.2233779728E-04 1.6523535288E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.7217975042E-03 4.7217975042E-03 2.5625974602E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 4.7714376317E-02 4.7714376317E-02 4.7836812608E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 4.7714376317E-02 4.7714376317E-02 4.7836812608E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 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
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
-0.3333333 0.3333333 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.3333333 0.3333333 0.0000000
tolvrs 1.00000000E-10
typat 1 1
vcutgeo1 0.0000000 0.0000000 0.0000000
vcutgeo2 0.0000000 0.0000000 0.0000000
vcutgeo3 1.0000000 1.0000000 0.0000000
vcutgeo4 -1.0000000 1.0000000 0.0000000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2299930448E+00 7.1013681551E-01 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.3243500000E+00 1.3419640982E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
znucl 6.00000
================================================================================
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 8.9 wall= 9.0
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+Overall time at end (sec) : cpu= 8.9 wall= 9.0
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