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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t44/t44.abi
- output file -> t44.abo
- root for input files -> t44i
- root for output files -> t44o
Symmetries : space group I4/m m m (#139); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 18
mpw = 100 nfft = 3375 nkpt = 18
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 4.257 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.222 Mbytes ; DEN or POT disk file : 0.033 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 --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.14820000E+02
ecut 5.00000000E+00 Hartree
- fftalg 512
ixc 7
kpt 6.25000000E-02 6.25000000E-02 -1.62500000E-01
6.25000000E-02 6.25000000E-02 -3.62500000E-01
6.25000000E-02 6.25000000E-02 4.37500000E-01
1.87500000E-01 1.87500000E-01 -8.75000000E-02
2.87500000E-01 8.75000000E-02 -3.87500000E-01
1.87500000E-01 1.87500000E-01 -4.87500000E-01
2.87500000E-01 8.75000000E-02 4.12500000E-01
1.87500000E-01 1.87500000E-01 3.12500000E-01
-4.87500000E-01 1.12500000E-01 -1.25000000E-02
3.12500000E-01 3.12500000E-01 -1.25000000E-02
4.12500000E-01 2.12500000E-01 -1.12500000E-01
3.12500000E-01 3.12500000E-01 -2.12500000E-01
-2.62500000E-01 1.37500000E-01 -3.75000000E-02
-4.62500000E-01 3.37500000E-01 -3.75000000E-02
-3.62500000E-01 2.37500000E-01 -1.37500000E-01
4.37500000E-01 4.37500000E-01 -1.37500000E-01
-4.62500000E-01 3.37500000E-01 -2.37500000E-01
4.37500000E-01 4.37500000E-01 -3.37500000E-01
kptrlatt 0 -5 -5 -5 0 -5 4 4 0
kptrlen 3.07169314E+01
P mkmem 18
natom 1
nband 8
ngfft 15 15 15
ngfftdg 16 16 16
nkpt 18
nstep 5
nsym 16
ntypat 1
nucefg 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000000 0.000000
occopt 3
pawecutdg 6.00000000E+00 Hartree
prtden 0
prteig 0
prtwf 0
quadmom 7.70000000E-01
rprim -3.0716931372E+00 3.0716931372E+00 4.6746155349E+00
3.0716931372E+00 -3.0716931372E+00 4.6746155349E+00
3.0716931372E+00 3.0716931372E+00 -4.6746155349E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 139
symrel 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 -1 -1 -1
0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
1 1 1 0 0 -1 -1 0 0 1 1 1 0 0 -1 0 -1 0
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
0 0 1 -1 -1 -1 1 0 0 0 -1 0 -1 0 0 1 1 1
0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 1 1 1
-1 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 1 0 1 0
tolvrs 1.00000000E-12
tsmear 1.58000000E-04 Hartree
typat 1
useylm 1
wtk 0.04000 0.04000 0.02000 0.04000 0.08000 0.04000
0.08000 0.02000 0.08000 0.04000 0.08000 0.04000
0.08000 0.08000 0.08000 0.04000 0.08000 0.04000
znucl 49.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 18, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 100, }
cutoff_energies: {ecut: 5.0, pawecutdg: 6.0, }
electrons: {nelect: 1.30000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.58000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, 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)= -3.0716931 3.0716931 4.6746155 G(1)= 0.0000000 0.1627767 0.1069607
R(2)= 3.0716931 -3.0716931 4.6746155 G(2)= 0.1627767 0.0000000 0.1069607
R(3)= 3.0716931 3.0716931 -4.6746155 G(3)= 0.1627767 0.1627767 0.0000000
Unit cell volume ucvol= 1.7642558E+02 bohr^3
Angles (23,13,12)= 1.22452932E+02 1.22452932E+02 8.58014374E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 5.000 => boxcut(ratio)= 2.18482
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 6.000 => boxcut(ratio)= 2.27997
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= 7.797369 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/in_ps.abinit.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/in_ps.abinit.paw
- Paw atomic data for element In - Generated by AtomPAW + AtomPAW2Abinit v3.3.0
- 49.00000 13.00000 20100603 znucl, zion, pspdat
7 7 2 0 1106 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.50014391
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1106 , AA= 0.17726E-03 BB= 0.86857E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1101 , AA= 0.17726E-03 BB= 0.86857E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1176 , AA= 0.17726E-03 BB= 0.86857E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1260 , AA= 0.17726E-03 BB= 0.86857E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1346 , AA= 0.17726E-03 BB= 0.86857E-02
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
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
8.60784435E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 94.160 94.134
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -57.602926246238 -5.760E+01 1.375E-01 2.804E-01
ETOT 2 -57.615366151368 -1.244E-02 1.198E-03 5.215E-03
ETOT 3 -57.615239127706 1.270E-04 5.015E-05 1.053E-03
ETOT 4 -57.615230659940 8.468E-06 5.666E-05 3.208E-06
ETOT 5 -57.615230785269 -1.253E-07 2.236E-07 2.141E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.56995378E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.56995378E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.54970645E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 2.141E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -3.0716931, 3.0716931, 4.6746155, ]
- [ 3.0716931, -3.0716931, 4.6746155, ]
- [ 3.0716931, 3.0716931, -4.6746155, ]
lattice_lengths: [ 6.38143, 6.38143, 6.38143, ]
lattice_angles: [122.453, 122.453, 85.801, ] # degrees, (23, 13, 12)
lattice_volume: 1.7642558E+02
convergence: {deltae: -1.253E-07, res2: 2.141E-06, residm: 2.236E-07, diffor: null, }
etotal : -5.76152308E+01
entropy : 0.00000000E+00
fermie : 4.01763773E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.56995378E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.56995378E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.54970645E-02, ]
pressure_GPa: -4.5991E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, In]
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 2.50014 11.27863070
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 6.545358086783899
Compensation charge over fine fft grid = 6.543968230378939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.26531 0.01429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
0.01429 3.17158 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 ...
0.00000 0.00000 0.04163 0.00000 0.00000 0.00993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04163 0.00000 0.00000 0.00992 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04163 0.00000 0.00000 0.00993 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00993 0.00000 0.00000 1.77595 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00992 0.00000 0.00000 1.77569 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00993 0.00000 0.00000 1.77595 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.85928 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.85958 0.00000 0.00000 ...
-0.00002 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.85975 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.85958 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.83483 -0.00856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00108 0.00000 ...
-0.00856 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00000 ...
0.00000 0.00000 0.61248 0.00000 0.00000 0.00335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.54977 0.00000 0.00000 0.00311 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.61248 0.00000 0.00000 0.00335 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00335 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00311 0.00000 0.00000 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00335 0.00000 0.00000 0.00013 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.28682 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.28329 0.00000 0.00000 ...
-0.00108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.29216 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.28329 ...
... only 12 components have been written...
Electric Field Gradient Calculation
atom : 1 typat : 1
Nuclear quad. mom. (barns) : 0.7700 Cq (MHz) : 52.8075 eta : 0.0000
efg eigval (au) : -0.145939 ; (V/m^2) : -1.41814487E+21
- eigvec : 0.934489 0.355992 0.000000
efg eigval (au) : -0.145939 ; (V/m^2) : -1.41814487E+21
- eigvec : 0.355992 -0.934489 0.000000
efg eigval (au) : 0.291879 ; (V/m^2) : 2.83628973E+21
- eigvec : 0.000000 0.000000 1.000000
total efg : -0.145939 0.000000 0.000000
total efg : -0.000000 -0.145939 -0.000000
total efg : -0.000000 -0.000000 0.291879
efg_el : -0.003887 0.000000 -0.000000
efg_el : -0.000000 -0.003887 -0.000000
efg_el : -0.000000 -0.000000 0.007774
efg_ion : 0.003357 0.000000 0.000000
efg_ion : -0.000000 0.003357 0.000000
efg_ion : 0.000000 0.000000 -0.006714
efg_paw : -0.145409 0.000000 0.000000
efg_paw : -0.000000 -0.145409 -0.000000
efg_paw : -0.000000 0.000000 0.290819
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.031E-09; max= 22.362E-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= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
Fermi (or HOMO) energy (hartree) = 0.04018 Average Vxc (hartree)= -0.35396
Eigenvalues (hartree) for nkpt= 18 k points:
kpt# 1, nband= 8, wtk= 0.04000, kpt= 0.0625 0.0625 -0.1625 (reduced coord)
-0.50552 -0.49846 -0.49338 -0.46558 -0.46309 -0.28926 0.33817 0.34956
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.99608771737852E+00
hartree : 9.42895903946300E+00
xc : -2.25052958326694E+00
Ewald energy : -4.35099899412787E+01
psp_core : 4.87902295130830E+00
local_psp : -2.20824841178882E+01
spherical_terms : -1.10745264893815E+01
internal : -5.76134604236655E+01
'-kT*entropy' : -1.42158324588840E-05
total_energy : -5.76134746394979E+01
total_energy_eV : -1.56774237392375E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.14305226674922E+00
Ewald energy : -4.35099899412787E+01
psp_core : 4.87902295130830E+00
xc_dc : -8.82296595545220E+00
spherical_terms : -5.01823135726520E+00
internal : -5.76152165694370E+01
'-kT*entropy' : -1.42158324588840E-05
total_energy_dc : -5.76152307852695E+01
total_energy_dc_eV : -1.56779016108046E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.56995378E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.56995378E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.54970645E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.5991E+02 GPa]
- sigma(1 1)= 4.61896272E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.61896272E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.55939301E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.14820000E+02
ecut 5.00000000E+00 Hartree
etotal -5.7615230785E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc 7
kpt 6.25000000E-02 6.25000000E-02 -1.62500000E-01
6.25000000E-02 6.25000000E-02 -3.62500000E-01
6.25000000E-02 6.25000000E-02 4.37500000E-01
1.87500000E-01 1.87500000E-01 -8.75000000E-02
2.87500000E-01 8.75000000E-02 -3.87500000E-01
1.87500000E-01 1.87500000E-01 -4.87500000E-01
2.87500000E-01 8.75000000E-02 4.12500000E-01
1.87500000E-01 1.87500000E-01 3.12500000E-01
-4.87500000E-01 1.12500000E-01 -1.25000000E-02
3.12500000E-01 3.12500000E-01 -1.25000000E-02
4.12500000E-01 2.12500000E-01 -1.12500000E-01
3.12500000E-01 3.12500000E-01 -2.12500000E-01
-2.62500000E-01 1.37500000E-01 -3.75000000E-02
-4.62500000E-01 3.37500000E-01 -3.75000000E-02
-3.62500000E-01 2.37500000E-01 -1.37500000E-01
4.37500000E-01 4.37500000E-01 -1.37500000E-01
-4.62500000E-01 3.37500000E-01 -2.37500000E-01
4.37500000E-01 4.37500000E-01 -3.37500000E-01
kptrlatt 0 -5 -5 -5 0 -5 4 4 0
kptrlen 3.07169314E+01
P mkmem 18
natom 1
nband 8
ngfft 15 15 15
ngfftdg 16 16 16
nkpt 18
nstep 5
nsym 16
ntypat 1
nucefg 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.500000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
occopt 3
pawecutdg 6.00000000E+00 Hartree
prtden 0
prteig 0
prtwf 0
quadmom 7.70000000E-01
rprim -3.0716931372E+00 3.0716931372E+00 4.6746155349E+00
3.0716931372E+00 -3.0716931372E+00 4.6746155349E+00
3.0716931372E+00 3.0716931372E+00 -4.6746155349E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 139
strten 1.5699537822E-02 1.5699537822E-02 1.5497064475E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 -1 -1 -1
0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
1 1 1 0 0 -1 -1 0 0 1 1 1 0 0 -1 0 -1 0
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
0 0 1 -1 -1 -1 1 0 0 0 -1 0 -1 0 0 1 1 1
0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 -1 0 1 1 1
-1 -1 -1 0 0 1 1 0 0 -1 -1 -1 0 0 1 0 1 0
tolvrs 1.00000000E-12
tsmear 1.58000000E-04 Hartree
typat 1
useylm 1
wtk 0.04000 0.04000 0.02000 0.04000 0.08000 0.04000
0.08000 0.02000 0.08000 0.04000 0.08000 0.04000
0.08000 0.08000 0.08000 0.04000 0.08000 0.04000
znucl 49.00000
================================================================================
- 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] First-principles calculation of electric field gradients in metals, semiconductors, and insulators.
- J.W. Zwanziger, M. Torrent, Applied Magnetic Resonance 33, 447-456 (2008).
- Comment: to be cited in case the computation of electric field gradient is used, i.e. nucefg>0 and usepaw=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2008
-
- [2] 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
-
- [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= 1.3 wall= 1.3
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.3 wall= 1.3
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