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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 19h30 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t29_MPI4/t29.abi
- output file -> t29_MPI4.abo
- root for input files -> t29_MPI4i
- root for output files -> t29_MPI4o
Symmetries : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 32 nfft = 2916 nkpt = 1
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 7.416 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
- iomode 1
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
bandpp 2
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
enunit 2
- fftalg 401
istwfk 2
ixc 2
kptopt 0
mem_test 0
P mkmem 1
natom 2
nband 12
ngfft 18 18 18
ngfftdg 36 36 36
nkpt 1
nblock_lobpcg 3
- npband 2
- npfft 2
nstep 5
nsym 12
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 1
prtden 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 166
symrel 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
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 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
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldfe 1.00000000E-10 Hartree
typat 1 1
useylm 1
- use_slk 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 32, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
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: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 65.260241 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
- 6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.71224288E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 63.000 63.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -10.531339476547 -1.053E+01 3.003E-06 7.595E+01
ETOT 2 -10.431606725393 9.973E-02 5.752E-08 7.495E+00
ETOT 3 -10.420307562044 1.130E-02 6.616E-09 1.188E-01
ETOT 4 -10.420269992753 3.757E-05 3.342E-10 1.941E-03
ETOT 5 -10.420271395475 -1.403E-06 2.634E-12 2.088E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20144455E-03 sigma(3 2)= -1.74752488E-03
sigma(2 2)= -8.20144455E-03 sigma(3 1)= -1.74752488E-03
sigma(3 3)= -8.20144455E-03 sigma(2 1)= -1.74752488E-03
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.403E-06 exceeds toldfe= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.403E-06, res2: 2.088E-05, residm: 2.634E-12, diffor: null, }
etotal : -1.04202714E+01
entropy : 0.00000000E+00
fermie : 4.73392487E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.20144455E-03, -1.74752488E-03, -1.74752488E-03, ]
- [ -1.74752488E-03, -8.20144455E-03, -1.74752488E-03, ]
- [ -1.74752488E-03, -1.74752488E-03, -8.20144455E-03, ]
pressure_GPa: 2.4129E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.35566247E-01, -2.35566247E-01, -2.35566247E-01, ]
- [ 2.35566247E-01, 2.35566247E-01, 2.35566247E-01, ]
force_length_stats: {min: 4.08012708E-01, max: 4.08012708E-01, mean: 4.08012708E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.43019465
2 1.11202 1.44086210
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.475295518926664
Compensation charge over fine fft grid = 0.475347169589070
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48454 0.58390 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
0.58390 0.70059 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
0.00004 0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
0.00004 0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
0.00004 0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
0.00007 0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
0.00007 0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
0.00007 0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Atom # 2
0.48454 0.58390 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
0.58390 0.70059 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
-0.00004 -0.00003 -0.07870 -0.00010 -0.00010 -0.07756 -0.00012 -0.00012
-0.00004 -0.00003 -0.00010 -0.07870 -0.00010 -0.00012 -0.07756 -0.00012
-0.00004 -0.00003 -0.00010 -0.00010 -0.07870 -0.00012 -0.00012 -0.07756
-0.00007 -0.00006 -0.07756 -0.00012 -0.00012 -0.07195 -0.00014 -0.00014
-0.00007 -0.00006 -0.00012 -0.07756 -0.00012 -0.00014 -0.07195 -0.00014
-0.00007 -0.00006 -0.00012 -0.00012 -0.07756 -0.00014 -0.00014 -0.07195
Total pseudopotential strength Dij (eV):
Atom # 1
13.18493 15.88864 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
15.88864 19.06393 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
0.00110 0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
0.00110 0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
0.00110 0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
0.00193 0.00171 -2.11059 -0.00332 -0.00332 -1.95787 -0.00393 -0.00393
0.00193 0.00171 -0.00332 -2.11059 -0.00332 -0.00393 -1.95787 -0.00393
0.00193 0.00171 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95787
Atom # 2
13.18493 15.88864 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
15.88864 19.06393 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
-0.00110 -0.00079 -2.14164 -0.00280 -0.00280 -2.11059 -0.00332 -0.00332
-0.00110 -0.00079 -0.00280 -2.14164 -0.00280 -0.00332 -2.11059 -0.00332
-0.00110 -0.00079 -0.00280 -0.00280 -2.14164 -0.00332 -0.00332 -2.11059
-0.00193 -0.00171 -2.11059 -0.00332 -0.00332 -1.95787 -0.00393 -0.00393
-0.00193 -0.00171 -0.00332 -2.11059 -0.00332 -0.00393 -1.95787 -0.00393
-0.00193 -0.00171 -0.00332 -0.00332 -2.11059 -0.00393 -0.00393 -1.95787
Augmentation waves occupancies Rhoij:
Atom # 1
1.92836 -0.59361 -0.17141 -0.17141 -0.17141 0.08262 0.08262 0.08262
-0.59361 0.18593 0.00662 0.00662 0.00662 -0.02116 -0.02116 -0.02116
-0.17141 0.00662 1.19582 0.42393 0.42393 0.11479 -0.16096 -0.16096
-0.17141 0.00662 0.42393 1.19582 0.42393 -0.16096 0.11479 -0.16096
-0.17141 0.00662 0.42393 0.42393 1.19582 -0.16096 -0.16096 0.11479
0.08262 -0.02116 0.11479 -0.16096 -0.16096 0.07493 -0.02358 -0.02358
0.08262 -0.02116 -0.16096 0.11479 -0.16096 -0.02358 0.07493 -0.02358
0.08262 -0.02116 -0.16096 -0.16096 0.11479 -0.02358 -0.02358 0.07493
Atom # 2
1.92836 -0.59361 0.17141 0.17141 0.17141 -0.08262 -0.08262 -0.08262
-0.59361 0.18593 -0.00662 -0.00662 -0.00662 0.02116 0.02116 0.02116
0.17141 -0.00662 1.19582 0.42393 0.42393 0.11479 -0.16096 -0.16096
0.17141 -0.00662 0.42393 1.19582 0.42393 -0.16096 0.11479 -0.16096
0.17141 -0.00662 0.42393 0.42393 1.19582 -0.16096 -0.16096 0.11479
-0.08262 0.02116 0.11479 -0.16096 -0.16096 0.07493 -0.02358 -0.02358
-0.08262 0.02116 -0.16096 0.11479 -0.16096 -0.02358 0.07493 -0.02358
-0.08262 0.02116 -0.16096 -0.16096 0.11479 -0.02358 -0.02358 0.07493
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.346E-14; max= 26.344E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.220000000000 0.220000000000 0.220000000000
rms dE/dt= 1.6490E+00; max dE/dt= 1.6490E+00; dE/dt below (all hartree)
1 1.648963726222 1.648963726222 1.648963726222
2 -1.648963726222 -1.648963726222 -1.648963726222
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.81493290122860 0.81493290122860 0.81493290122860
cartesian forces (hartree/bohr) at end:
1 -0.23556624660311 -0.23556624660311 -0.23556624660311
2 0.23556624660311 0.23556624660311 0.23556624660311
frms,max,avg= 2.3556625E-01 2.3556625E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.11330241878005 -12.11330241878006 -12.11330241878006
2 12.11330241878005 12.11330241878006 12.11330241878006
frms,max,avg= 1.2113302E+01 1.2113302E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t29_MPI4o_EIG
Fermi (or HOMO) energy (hartree) = 0.47339 Average Vxc (hartree)= -0.46290
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35845 0.29973 0.47339 0.47339 0.52386 0.52386 0.69374 0.80935
0.98782 1.25620 1.25620 1.30028
Fermi (or HOMO) energy (eV) = 12.88166 Average Vxc (eV)= -12.59608
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.75406 8.15618 12.88166 12.88166 14.25494 14.25494 18.87753 22.02345
26.87982 34.18287 34.18287 35.38247
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.71138251076787E+00
hartree : 1.52173431058593E+00
xc : -3.90838374727305E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
local_psp : -6.84944359948389E+00
spherical_terms : 1.79500678303260E+00
total_energy : -1.04210567057968E+01
total_energy_eV : -2.83571374248264E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.77612825602199E+00
Ewald energy : -1.22408856604630E+01
psp_core : 5.49532697036699E-01
xc_dc : -6.33610109608723E-01
spherical_terms : 1.28563421538321E-01
total_energy_dc : -1.04202713954747E+01
total_energy_dc_eV : -2.83550004867640E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.20144455E-03 sigma(3 2)= -1.74752488E-03
sigma(2 2)= -8.20144455E-03 sigma(3 1)= -1.74752488E-03
sigma(3 3)= -8.20144455E-03 sigma(2 1)= -1.74752488E-03
-Cartesian components of stress tensor (GPa) [Pressure= 2.4129E+02 GPa]
- sigma(1 1)= -2.41294789E+02 sigma(3 2)= -5.14139484E+01
- sigma(2 2)= -2.41294789E+02 sigma(3 1)= -5.14139484E+01
- sigma(3 3)= -2.41294789E+02 sigma(2 1)= -5.14139484E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
bandpp 2
chksymtnons 0
densfor_pred 6
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
enunit 2
etotal -1.0420271395E+01
fcart -2.3556624660E-01 -2.3556624660E-01 -2.3556624660E-01
2.3556624660E-01 2.3556624660E-01 2.3556624660E-01
- fftalg 401
istwfk 2
ixc 2
kptopt 0
mem_test 0
P mkmem 1
natom 2
nband 12
ngfft 18 18 18
ngfftdg 36 36 36
nkpt 1
nblock_lobpcg 3
- npband 2
- npfft 2
nstep 5
nsym 12
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
paral_kgb 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 1
prtden 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 166
strten -8.2014445522E-03 -8.2014445522E-03 -8.2014445522E-03
-1.7475248795E-03 -1.7475248795E-03 -1.7475248795E-03
symrel 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
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 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
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldfe 1.00000000E-10 Hartree
typat 1 1
useylm 1
- use_slk 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- Proc. 0 individual time (sec): cpu= 0.4 wall= 0.7
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 2.6
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