scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t33.abo

1191 lines
69 KiB
Plaintext
Raw Permalink Blame History

.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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t33/t33.abi
- output file -> t33.abo
- root for input files -> t33i
- root for output files -> t33o
Symmetries : space group Pn -3 m (#224); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 4 xclevel = 1
- mband = 31 mffmem = 1 mkmem = 1
mpw = 784 nfft = 13824 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 37.405 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.744 Mbytes ; DEN or POT disk file : 0.979 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 8.0645952447E+00 8.0645952447E+00 8.0645952447E+00 Bohr
amu 6.35460000E+01 1.59994000E+01
dmatpuopt 1
ecut 1.00000000E+01 Hartree
- fftalg 512
jpawu 3.49118591E-02 0.00000000E+00 Hartree
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.61291905E+01
lpawu 2 -1
P mkmem 1
natom 6
nband 31
ngfft 24 24 24
ngfftdg 40 40 40
nkpt 1
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 2
nucefg 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000
occopt 4
pawecutdg 3.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
quadmom 2.20000000E-01 -2.55800000E-02
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 224
spinmagntarget 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
toldfe 1.00000000E-08 Hartree
typat 2 2 1 1 1 1
upawu 2.93994603E-01 0.00000000E+00 Hartree
usepawu 1
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1338000000E+00 2.1338000000E+00 2.1338000000E+00
1.0669000000E+00 1.0669000000E+00 1.0669000000E+00
1.0669000000E+00 -1.0669000000E+00 -1.0669000000E+00
-1.0669000000E+00 1.0669000000E+00 -1.0669000000E+00
-1.0669000000E+00 -1.0669000000E+00 1.0669000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0322976224E+00 4.0322976224E+00 4.0322976224E+00
2.0161488112E+00 2.0161488112E+00 2.0161488112E+00
2.0161488112E+00 -2.0161488112E+00 -2.0161488112E+00
-2.0161488112E+00 2.0161488112E+00 -2.0161488112E+00
-2.0161488112E+00 -2.0161488112E+00 2.0161488112E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
2.5000000000E-01 -2.5000000000E-01 -2.5000000000E-01
-2.5000000000E-01 2.5000000000E-01 -2.5000000000E-01
-2.5000000000E-01 -2.5000000000E-01 2.5000000000E-01
znucl 29.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 6, nkpt: 1, mband: 31, nsppol: 2, nspinor: 1, nspden: 2, mpw: 784, }
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
electrons: {nelect: 5.60000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 8.0645952 0.0000000 0.0000000 G(1)= 0.1239988 0.0000000 0.0000000
R(2)= 0.0000000 8.0645952 0.0000000 G(2)= 0.0000000 0.1239988 0.0000000
R(3)= 0.0000000 0.0000000 8.0645952 G(3)= 0.0000000 0.0000000 0.1239988
Unit cell volume ucvol= 5.2450270E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09056
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 30.000 => boxcut(ratio)= 2.01165
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/cu_ps.736.lda
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/cu_ps.736.lda
- copper - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 29.00000 11.00000 20071029 znucl, zion, pspdat
7 2 2 0 605 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.19286206
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 605 , AA= 0.85474E-04 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 602 , AA= 0.85474E-04 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 644 , AA= 0.85474E-04 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 689 , AA= 0.85474E-04 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/o_ps.736.lda
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/o_ps.736.lda
- oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 8.00000 6.00000 20071017 znucl, zion, pspdat
7 2 1 0 499 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.31818480
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 499 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 495 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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
6.62252716E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 784.000 784.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -244.57868868727 -2.45E+02 4.82E-01 1.47E+04 0.000
ETOT 2 -254.87207624456 -1.03E+01 2.78E-01 8.67E+03 0.000
ETOT 3 -240.31524066359 1.46E+01 1.49E+00 1.16E+03 0.000
ETOT 4 -238.98780032362 1.33E+00 4.41E-01 9.43E+02 0.000
ETOT 5 -238.42372411823 5.64E-01 1.91E-02 5.16E+02 0.000
ETOT 6 -238.15307571553 2.71E-01 6.99E-04 4.34E+02 0.000
ETOT 7 -237.27077194318 8.82E-01 8.38E-03 1.27E+02 0.000
ETOT 8 -237.16249881210 1.08E-01 7.71E-03 3.26E+01 0.000
ETOT 9 -237.14725292545 1.52E-02 1.51E-04 2.80E+01 0.000
ETOT 10 -237.16347596070 -1.62E-02 5.17E-05 2.75E+01 0.000
ETOT 11 -237.11760847224 4.59E-02 2.24E-02 1.21E+01 0.000
ETOT 12 -237.06925129562 4.84E-02 2.47E-03 2.41E+00 0.000
ETOT 13 -237.06079143078 8.46E-03 1.35E-04 7.85E-01 0.000
ETOT 14 -237.05749940495 3.29E-03 6.57E-04 1.98E-01 0.000
ETOT 15 -237.05735241990 1.47E-04 3.36E-05 1.86E-01 0.000
ETOT 16 -237.05719585360 1.57E-04 1.57E-05 9.75E-02 0.000
ETOT 17 -237.05696402128 2.32E-04 2.93E-06 1.19E-02 0.000
ETOT 18 -237.05694396441 2.01E-05 5.85E-07 2.24E-03 0.000
ETOT 19 -237.05693817988 5.78E-06 6.55E-08 1.42E-04 0.000
ETOT 20 -237.05693786523 3.15E-07 9.93E-09 2.36E-05 0.000
ETOT 21 -237.05693773987 1.25E-07 3.89E-08 3.58E-06 0.000
ETOT 22 -237.05693773911 7.61E-10 5.39E-10 2.42E-06 0.000
ETOT 23 -237.05693773712 1.99E-09 1.78E-09 1.39E-06 0.000
At SCF step 23, etot is converged :
for the second time, diff in etot= 1.989E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33160688E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.33160688E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.33160688E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.0645952, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.0645952, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0645952, ]
lattice_lengths: [ 8.06460, 8.06460, 8.06460, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.2450270E+02
convergence: {deltae: 1.989E-09, res2: 1.393E-06, residm: 1.781E-09, diffor: null, }
etotal : -2.37056938E+02
entropy : 0.00000000E+00
fermie : 8.82072910E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.33160688E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.33160688E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.33160688E-03, ]
pressure_GPa: -3.9177E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, O]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Cu]
- [ 2.5000E-01, -2.5000E-01, -2.5000E-01, Cu]
- [ -2.5000E-01, 2.5000E-01, -2.5000E-01, Cu]
- [ -2.5000E-01, -2.5000E-01, 2.5000E-01, Cu]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.31818 2.088457 2.088457 4.176914 0.000000
2 1.31818 2.088457 2.088457 4.176914 0.000000
3 2.19286 4.981751 4.981751 9.963503 -0.000000
4 2.19286 4.981751 4.981751 9.963503 -0.000000
5 2.19286 4.981751 4.981751 9.963503 -0.000000
6 2.19286 4.981751 4.981751 9.963503 -0.000000
---------------------------------------------------------------------
Sum: 24.103920 24.103920 48.207840 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 29.765199793468462
Compensation charge over fine fft grid = 29.765195731783002
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
1.01364 2.11490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.11490 4.41748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.28489 0.00000 0.00000 -0.25866 0.00000 0.00000
0.00000 0.00000 0.00000 -0.28489 0.00000 0.00000 -0.25866 0.00000
0.00000 0.00000 0.00000 0.00000 -0.28489 0.00000 0.00000 -0.25866
0.00000 0.00000 -0.25866 0.00000 0.00000 -0.21068 0.00000 0.00000
0.00000 0.00000 0.00000 -0.25866 0.00000 0.00000 -0.21068 0.00000
0.00000 0.00000 0.00000 0.00000 -0.25866 0.00000 0.00000 -0.21068
Atom # 1 - Spin component 2
1.01364 2.11490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.11490 4.41748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.28489 0.00000 0.00000 -0.25866 0.00000 0.00000
0.00000 0.00000 0.00000 -0.28489 0.00000 0.00000 -0.25866 0.00000
0.00000 0.00000 0.00000 0.00000 -0.28489 0.00000 0.00000 -0.25866
0.00000 0.00000 -0.25866 0.00000 0.00000 -0.21068 0.00000 0.00000
0.00000 0.00000 0.00000 -0.25866 0.00000 0.00000 -0.21068 0.00000
0.00000 0.00000 0.00000 0.00000 -0.25866 0.00000 0.00000 -0.21068
Atom # 6 - Spin component 1
0.26497 0.74721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00017 0.00000 -0.00017 ...
0.74721 2.09376 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00048 0.00000 -0.00048 ...
0.00000 0.00000 0.21686 -0.00016 0.00016 0.34243 -0.00033 0.00033 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00016 0.21686 -0.00016 -0.00033 0.34243 -0.00033 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00016 -0.00016 0.21686 0.00033 -0.00033 0.34243 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.34243 -0.00033 0.00033 0.53322 -0.00063 0.00063 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00033 0.34243 -0.00033 -0.00063 0.53322 -0.00063 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00033 -0.00033 0.34243 0.00063 -0.00063 0.53322 0.00000 0.00000 0.00000 0.00000 ...
0.00017 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30170 -0.00489 0.00362 -0.00489 ...
-0.00017 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00489 -0.30170 0.00181 0.00489 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00362 0.00181 -0.30966 0.00181 ...
-0.00017 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00489 0.00489 0.00181 -0.30170 ...
... only 12 components have been written...
Atom # 6 - Spin component 2
0.26497 0.74721 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00017 0.00000 -0.00017 ...
0.74721 2.09376 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 -0.00048 0.00000 -0.00048 ...
0.00000 0.00000 0.21686 -0.00016 0.00016 0.34243 -0.00033 0.00033 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00016 0.21686 -0.00016 -0.00033 0.34243 -0.00033 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00016 -0.00016 0.21686 0.00033 -0.00033 0.34243 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.34243 -0.00033 0.00033 0.53322 -0.00063 0.00063 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00033 0.34243 -0.00033 -0.00063 0.53322 -0.00063 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00033 -0.00033 0.34243 0.00063 -0.00063 0.53322 0.00000 0.00000 0.00000 0.00000 ...
0.00017 0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.30170 -0.00489 0.00362 -0.00489 ...
-0.00017 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00489 -0.30170 0.00181 0.00489 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00362 0.00181 -0.30966 0.00181 ...
-0.00017 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00489 0.00489 0.00181 -0.30170 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.22202 -0.08992 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08992 0.01225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09949 0.00000 0.00000 0.15198 0.00000 0.00000
0.00000 0.00000 0.00000 0.09949 0.00000 0.00000 0.15198 0.00000
0.00000 0.00000 0.00000 0.00000 0.09949 0.00000 0.00000 0.15198
0.00000 0.00000 0.15198 0.00000 0.00000 0.34729 0.00000 0.00000
0.00000 0.00000 0.00000 0.15198 0.00000 0.00000 0.34729 0.00000
0.00000 0.00000 0.00000 0.00000 0.15198 0.00000 0.00000 0.34729
Atom # 1 - Spin component 2
1.22202 -0.08992 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.08992 0.01225 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.09949 0.00000 0.00000 0.15198 0.00000 0.00000
0.00000 0.00000 0.00000 0.09949 0.00000 0.00000 0.15198 0.00000
0.00000 0.00000 0.00000 0.00000 0.09949 0.00000 0.00000 0.15198
0.00000 0.00000 0.15198 0.00000 0.00000 0.34729 0.00000 0.00000
0.00000 0.00000 0.00000 0.15198 0.00000 0.00000 0.34729 0.00000
0.00000 0.00000 0.00000 0.00000 0.15198 0.00000 0.00000 0.34729
Atom # 6 - Spin component 1
1.12761 -0.16486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11276 0.11276 0.00000 0.11276 ...
-0.16486 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01375 -0.01375 0.00000 -0.01375 ...
0.00000 0.00000 0.15040 -0.09722 0.09722 -0.03148 0.02366 -0.02366 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.09722 0.15040 -0.09722 0.02366 -0.03148 0.02366 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09722 -0.09722 0.15040 -0.02366 0.02366 -0.03148 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03148 0.02366 -0.02366 0.00775 -0.00553 0.00553 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02366 -0.03148 0.02366 -0.00553 0.00775 -0.00553 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02366 0.02366 -0.03148 0.00553 -0.00553 0.00775 0.00000 0.00000 0.00000 0.00000 ...
-0.11276 0.01375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98764 0.02988 -0.00399 0.02988 ...
0.11276 -0.01375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02988 0.98764 -0.00200 -0.02988 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00399 -0.00200 1.02183 -0.00200 ...
0.11276 -0.01375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02988 -0.02988 -0.00200 0.98764 ...
... only 12 components have been written...
Atom # 6 - Spin component 2
1.12761 -0.16486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11276 0.11276 0.00000 0.11276 ...
-0.16486 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01375 -0.01375 0.00000 -0.01375 ...
0.00000 0.00000 0.15040 -0.09722 0.09722 -0.03148 0.02366 -0.02366 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.09722 0.15040 -0.09722 0.02366 -0.03148 0.02366 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.09722 -0.09722 0.15040 -0.02366 0.02366 -0.03148 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.03148 0.02366 -0.02366 0.00775 -0.00553 0.00553 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02366 -0.03148 0.02366 -0.00553 0.00775 -0.00553 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.02366 0.02366 -0.03148 0.00553 -0.00553 0.00775 0.00000 0.00000 0.00000 0.00000 ...
-0.11276 0.01375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98764 0.02988 -0.00399 0.02988 ...
0.11276 -0.01375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02988 0.98764 -0.00200 -0.02988 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00399 -0.00200 1.02183 -0.00200 ...
0.11276 -0.01375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02988 -0.02988 -0.00200 0.98764 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 3 - L=2 ONLY - Spin component 1
0.98764 -0.02988 -0.00399 -0.02988 0.00000 0.03963 0.01400 0.00149 0.01400 0.00000
-0.02988 0.98764 0.00200 -0.02988 -0.00346 0.01400 0.03963 -0.00074 0.01400 0.00129
-0.00399 0.00200 1.02183 0.00200 0.00000 0.00151 -0.00076 0.02539 -0.00076 0.00000
-0.02988 -0.02988 0.00200 0.98764 0.00346 0.01400 0.01400 -0.00074 0.03963 -0.00129
0.00000 -0.00346 0.00000 0.00346 1.02183 0.00000 0.00131 0.00000 -0.00131 0.02539
0.03963 0.01400 0.00151 0.01400 0.00000 0.01513 0.00984 -0.00305 0.00984 0.00000
0.01400 0.03963 -0.00076 0.01400 0.00131 0.00984 0.01513 0.00153 0.00984 -0.00264
0.00149 -0.00074 0.02539 -0.00074 0.00000 -0.00305 0.00153 0.00671 0.00153 0.00000
0.01400 0.01400 -0.00076 0.03963 -0.00131 0.00984 0.00984 0.00153 0.01513 0.00264
0.00000 0.00129 0.00000 -0.00129 0.02539 0.00000 -0.00264 0.00000 0.00264 0.00671
Atom # 3 - L=2 ONLY - Spin component 2
0.98764 -0.02988 -0.00399 -0.02988 0.00000 0.03963 0.01400 0.00149 0.01400 0.00000
-0.02988 0.98764 0.00200 -0.02988 -0.00346 0.01400 0.03963 -0.00074 0.01400 0.00129
-0.00399 0.00200 1.02183 0.00200 0.00000 0.00151 -0.00076 0.02539 -0.00076 0.00000
-0.02988 -0.02988 0.00200 0.98764 0.00346 0.01400 0.01400 -0.00074 0.03963 -0.00129
0.00000 -0.00346 0.00000 0.00346 1.02183 0.00000 0.00131 0.00000 -0.00131 0.02539
0.03963 0.01400 0.00151 0.01400 0.00000 0.01513 0.00984 -0.00305 0.00984 0.00000
0.01400 0.03963 -0.00076 0.01400 0.00131 0.00984 0.01513 0.00153 0.00984 -0.00264
0.00149 -0.00074 0.02539 -0.00074 0.00000 -0.00305 0.00153 0.00671 0.00153 0.00000
0.01400 0.01400 -0.00076 0.03963 -0.00131 0.00984 0.00984 0.00153 0.01513 0.00264
0.00000 0.00129 0.00000 -0.00129 0.02539 0.00000 -0.00264 0.00000 0.00264 0.00671
Atom # 4 - L=2 ONLY - Spin component 1
0.98764 0.02988 0.00399 -0.02988 0.00000 0.03963 -0.01400 -0.00149 0.01400 0.00000
0.02988 0.98764 0.00200 0.02988 -0.00346 -0.01400 0.03963 -0.00074 -0.01400 0.00129
0.00399 0.00200 1.02183 -0.00200 0.00000 -0.00151 -0.00076 0.02539 0.00076 0.00000
-0.02988 0.02988 -0.00200 0.98764 -0.00346 0.01400 -0.01400 0.00074 0.03963 0.00129
0.00000 -0.00346 0.00000 -0.00346 1.02183 0.00000 0.00131 0.00000 0.00131 0.02539
0.03963 -0.01400 -0.00151 0.01400 0.00000 0.01513 -0.00984 0.00305 0.00984 0.00000
-0.01400 0.03963 -0.00076 -0.01400 0.00131 -0.00984 0.01513 0.00153 -0.00984 -0.00264
-0.00149 -0.00074 0.02539 0.00074 0.00000 0.00305 0.00153 0.00671 -0.00153 0.00000
0.01400 -0.01400 0.00076 0.03963 0.00131 0.00984 -0.00984 -0.00153 0.01513 -0.00264
0.00000 0.00129 0.00000 0.00129 0.02539 0.00000 -0.00264 0.00000 -0.00264 0.00671
Atom # 4 - L=2 ONLY - Spin component 2
0.98764 0.02988 0.00399 -0.02988 0.00000 0.03963 -0.01400 -0.00149 0.01400 0.00000
0.02988 0.98764 0.00200 0.02988 -0.00346 -0.01400 0.03963 -0.00074 -0.01400 0.00129
0.00399 0.00200 1.02183 -0.00200 0.00000 -0.00151 -0.00076 0.02539 0.00076 0.00000
-0.02988 0.02988 -0.00200 0.98764 -0.00346 0.01400 -0.01400 0.00074 0.03963 0.00129
0.00000 -0.00346 0.00000 -0.00346 1.02183 0.00000 0.00131 0.00000 0.00131 0.02539
0.03963 -0.01400 -0.00151 0.01400 0.00000 0.01513 -0.00984 0.00305 0.00984 0.00000
-0.01400 0.03963 -0.00076 -0.01400 0.00131 -0.00984 0.01513 0.00153 -0.00984 -0.00264
-0.00149 -0.00074 0.02539 0.00074 0.00000 0.00305 0.00153 0.00671 -0.00153 0.00000
0.01400 -0.01400 0.00076 0.03963 0.00131 0.00984 -0.00984 -0.00153 0.01513 -0.00264
0.00000 0.00129 0.00000 0.00129 0.02539 0.00000 -0.00264 0.00000 -0.00264 0.00671
Atom # 5 - L=2 ONLY - Spin component 1
0.98764 -0.02988 0.00399 0.02988 0.00000 0.03963 0.01400 -0.00149 -0.01400 0.00000
-0.02988 0.98764 -0.00200 0.02988 0.00346 0.01400 0.03963 0.00074 -0.01400 -0.00129
0.00399 -0.00200 1.02183 0.00200 0.00000 -0.00151 0.00076 0.02539 -0.00076 0.00000
0.02988 0.02988 0.00200 0.98764 0.00346 -0.01400 -0.01400 -0.00074 0.03963 -0.00129
0.00000 0.00346 0.00000 0.00346 1.02183 0.00000 -0.00131 0.00000 -0.00131 0.02539
0.03963 0.01400 -0.00151 -0.01400 0.00000 0.01513 0.00984 0.00305 -0.00984 0.00000
0.01400 0.03963 0.00076 -0.01400 -0.00131 0.00984 0.01513 -0.00153 -0.00984 0.00264
-0.00149 0.00074 0.02539 -0.00074 0.00000 0.00305 -0.00153 0.00671 0.00153 0.00000
-0.01400 -0.01400 -0.00076 0.03963 -0.00131 -0.00984 -0.00984 0.00153 0.01513 0.00264
0.00000 -0.00129 0.00000 -0.00129 0.02539 0.00000 0.00264 0.00000 0.00264 0.00671
Atom # 5 - L=2 ONLY - Spin component 2
0.98764 -0.02988 0.00399 0.02988 0.00000 0.03963 0.01400 -0.00149 -0.01400 0.00000
-0.02988 0.98764 -0.00200 0.02988 0.00346 0.01400 0.03963 0.00074 -0.01400 -0.00129
0.00399 -0.00200 1.02183 0.00200 0.00000 -0.00151 0.00076 0.02539 -0.00076 0.00000
0.02988 0.02988 0.00200 0.98764 0.00346 -0.01400 -0.01400 -0.00074 0.03963 -0.00129
0.00000 0.00346 0.00000 0.00346 1.02183 0.00000 -0.00131 0.00000 -0.00131 0.02539
0.03963 0.01400 -0.00151 -0.01400 0.00000 0.01513 0.00984 0.00305 -0.00984 0.00000
0.01400 0.03963 0.00076 -0.01400 -0.00131 0.00984 0.01513 -0.00153 -0.00984 0.00264
-0.00149 0.00074 0.02539 -0.00074 0.00000 0.00305 -0.00153 0.00671 0.00153 0.00000
-0.01400 -0.01400 -0.00076 0.03963 -0.00131 -0.00984 -0.00984 0.00153 0.01513 0.00264
0.00000 -0.00129 0.00000 -0.00129 0.02539 0.00000 0.00264 0.00000 0.00264 0.00671
Atom # 6 - L=2 ONLY - Spin component 1
0.98764 0.02988 -0.00399 0.02988 0.00000 0.03963 -0.01400 0.00149 -0.01400 0.00000
0.02988 0.98764 -0.00200 -0.02988 0.00346 -0.01400 0.03963 0.00074 0.01400 -0.00129
-0.00399 -0.00200 1.02183 -0.00200 0.00000 0.00151 0.00076 0.02539 0.00076 0.00000
0.02988 -0.02988 -0.00200 0.98764 -0.00346 -0.01400 0.01400 0.00074 0.03963 0.00129
0.00000 0.00346 0.00000 -0.00346 1.02183 0.00000 -0.00131 0.00000 0.00131 0.02539
0.03963 -0.01400 0.00151 -0.01400 0.00000 0.01513 -0.00984 -0.00305 -0.00984 0.00000
-0.01400 0.03963 0.00076 0.01400 -0.00131 -0.00984 0.01513 -0.00153 0.00984 0.00264
0.00149 0.00074 0.02539 0.00074 0.00000 -0.00305 -0.00153 0.00671 -0.00153 0.00000
-0.01400 0.01400 0.00076 0.03963 0.00131 -0.00984 0.00984 -0.00153 0.01513 -0.00264
0.00000 -0.00129 0.00000 0.00129 0.02539 0.00000 0.00264 0.00000 -0.00264 0.00671
Atom # 6 - L=2 ONLY - Spin component 2
0.98764 0.02988 -0.00399 0.02988 0.00000 0.03963 -0.01400 0.00149 -0.01400 0.00000
0.02988 0.98764 -0.00200 -0.02988 0.00346 -0.01400 0.03963 0.00074 0.01400 -0.00129
-0.00399 -0.00200 1.02183 -0.00200 0.00000 0.00151 0.00076 0.02539 0.00076 0.00000
0.02988 -0.02988 -0.00200 0.98764 -0.00346 -0.01400 0.01400 0.00074 0.03963 0.00129
0.00000 0.00346 0.00000 -0.00346 1.02183 0.00000 -0.00131 0.00000 0.00131 0.02539
0.03963 -0.01400 0.00151 -0.01400 0.00000 0.01513 -0.00984 -0.00305 -0.00984 0.00000
-0.01400 0.03963 0.00076 0.01400 -0.00131 -0.00984 0.01513 -0.00153 0.00984 0.00264
0.00149 0.00074 0.02539 0.00074 0.00000 -0.00305 -0.00153 0.00671 -0.00153 0.00000
-0.01400 0.01400 0.00076 0.03963 0.00131 -0.00984 0.00984 -0.00153 0.01513 -0.00264
0.00000 -0.00129 0.00000 0.00129 0.02539 0.00000 0.00264 0.00000 -0.00264 0.00671
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 3, occupations for correlated orbitals. lpawu = 2
Atom 3. Occ. for lpawu and for spin 1 = 4.38782
Atom 3. Occ. for lpawu and for spin 2 = 4.38782
=> On atom 3, local Mag. for lpawu is -0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86098 -0.03706 -0.00553 -0.03706 0.00000
-0.03706 0.86098 0.00277 -0.03706 -0.00479
-0.00553 0.00277 0.90243 0.00277 0.00000
-0.03706 -0.03706 0.00277 0.86098 0.00479
0.00000 -0.00479 0.00000 0.00479 0.90243
Occupation matrix for spin 2
0.86098 -0.03706 -0.00553 -0.03706 0.00000
-0.03706 0.86098 0.00277 -0.03706 -0.00479
-0.00553 0.00277 0.90243 0.00277 0.00000
-0.03706 -0.03706 0.00277 0.86098 0.00479
0.00000 -0.00479 0.00000 0.00479 0.90243
====== For Atom 4, occupations for correlated orbitals. lpawu = 2
Atom 4. Occ. for lpawu and for spin 1 = 4.38782
Atom 4. Occ. for lpawu and for spin 2 = 4.38782
=> On atom 4, local Mag. for lpawu is -0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86098 0.03706 0.00553 -0.03706 0.00000
0.03706 0.86098 0.00277 0.03706 -0.00479
0.00553 0.00277 0.90243 -0.00277 0.00000
-0.03706 0.03706 -0.00277 0.86098 -0.00479
0.00000 -0.00479 0.00000 -0.00479 0.90243
Occupation matrix for spin 2
0.86098 0.03706 0.00553 -0.03706 0.00000
0.03706 0.86098 0.00277 0.03706 -0.00479
0.00553 0.00277 0.90243 -0.00277 0.00000
-0.03706 0.03706 -0.00277 0.86098 -0.00479
0.00000 -0.00479 0.00000 -0.00479 0.90243
====== For Atom 5, occupations for correlated orbitals. lpawu = 2
Atom 5. Occ. for lpawu and for spin 1 = 4.38782
Atom 5. Occ. for lpawu and for spin 2 = 4.38782
=> On atom 5, local Mag. for lpawu is -0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86098 -0.03706 0.00553 0.03706 0.00000
-0.03706 0.86098 -0.00277 0.03706 0.00479
0.00553 -0.00277 0.90243 0.00277 0.00000
0.03706 0.03706 0.00277 0.86098 0.00479
0.00000 0.00479 0.00000 0.00479 0.90243
Occupation matrix for spin 2
0.86098 -0.03706 0.00553 0.03706 0.00000
-0.03706 0.86098 -0.00277 0.03706 0.00479
0.00553 -0.00277 0.90243 0.00277 0.00000
0.03706 0.03706 0.00277 0.86098 0.00479
0.00000 0.00479 0.00000 0.00479 0.90243
====== For Atom 6, occupations for correlated orbitals. lpawu = 2
Atom 6. Occ. for lpawu and for spin 1 = 4.38782
Atom 6. Occ. for lpawu and for spin 2 = 4.38782
=> On atom 6, local Mag. for lpawu is -0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.86098 0.03706 -0.00553 0.03706 0.00000
0.03706 0.86098 -0.00277 -0.03706 0.00479
-0.00553 -0.00277 0.90243 -0.00277 0.00000
0.03706 -0.03706 -0.00277 0.86098 -0.00479
0.00000 0.00479 0.00000 -0.00479 0.90243
Occupation matrix for spin 2
0.86098 0.03706 -0.00553 0.03706 0.00000
0.03706 0.86098 -0.00277 -0.03706 0.00479
-0.00553 -0.00277 0.90243 -0.00277 0.00000
0.03706 -0.03706 -0.00277 0.86098 -0.00479
0.00000 0.00479 0.00000 -0.00479 0.90243
Electric Field Gradient Calculation
atom : 1 typat : 2
Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 0.0000 eta : 0.0000
efg eigval (au) : 0.000000 ; (V/m^2) : 0.00000000E+00
- eigvec : 1.000000 0.000000 0.000000
efg eigval (au) : 0.000000 ; (V/m^2) : 0.00000000E+00
- eigvec : -0.000000 1.000000 0.000000
efg eigval (au) : 0.000000 ; (V/m^2) : 0.00000000E+00
- eigvec : 0.000000 0.000000 1.000000
total efg : -0.000000 0.000000 0.000000
total efg : 0.000000 -0.000000 0.000000
total efg : 0.000000 0.000000 -0.000000
efg_el : -0.000000 0.000000 0.000000
efg_el : 0.000000 -0.000000 0.000000
efg_el : 0.000000 0.000000 -0.000000
efg_ion : 0.000000 0.000000 0.000000
efg_ion : 0.000000 0.000000 0.000000
efg_ion : 0.000000 0.000000 0.000000
efg_paw : 0.000000 0.000000 0.000000
efg_paw : 0.000000 0.000000 0.000000
efg_paw : 0.000000 0.000000 0.000000
atom : 2 typat : 2
Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 0.0000 eta : 0.0000
efg eigval (au) : 0.000000 ; (V/m^2) : 0.00000000E+00
- eigvec : 1.000000 0.000000 0.000000
efg eigval (au) : 0.000000 ; (V/m^2) : 0.00000000E+00
- eigvec : -0.000000 1.000000 0.000000
efg eigval (au) : 0.000000 ; (V/m^2) : 0.00000000E+00
- eigvec : 0.000000 0.000000 1.000000
total efg : -0.000000 0.000000 0.000000
total efg : 0.000000 -0.000000 0.000000
total efg : 0.000000 0.000000 -0.000000
efg_el : -0.000000 0.000000 0.000000
efg_el : 0.000000 -0.000000 0.000000
efg_el : 0.000000 0.000000 -0.000000
efg_ion : 0.000000 0.000000 0.000000
efg_ion : 0.000000 0.000000 0.000000
efg_ion : 0.000000 0.000000 0.000000
efg_paw : 0.000000 0.000000 0.000000
efg_paw : 0.000000 -0.000000 0.000000
efg_paw : 0.000000 0.000000 0.000000
atom : 3 typat : 1
Nuclear quad. mom. (barns) : 0.2200 Cq (MHz) : -41.0790 eta : 0.0000
efg eigval (au) : -0.794684 ; (V/m^2) : -7.72223220E+21
- eigvec : 0.577350 0.577350 0.577350
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : 0.408248 0.408248 -0.816497
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : 0.707107 -0.707107 0.000000
total efg : -0.000000 -0.397342 -0.397342
total efg : -0.397342 -0.000000 -0.397342
total efg : -0.397342 -0.397342 -0.000000
efg_el : -0.000000 -0.178607 -0.178607
efg_el : -0.178607 -0.000000 -0.178607
efg_el : -0.178607 -0.178607 -0.000000
efg_ion : 0.000000 0.242984 0.242984
efg_ion : 0.242984 0.000000 0.242984
efg_ion : 0.242984 0.242984 0.000000
efg_paw : -0.000000 -0.461719 -0.461719
efg_paw : -0.461719 0.000000 -0.461719
efg_paw : -0.461719 -0.461719 0.000000
atom : 4 typat : 1
Nuclear quad. mom. (barns) : 0.2200 Cq (MHz) : -41.0790 eta : 0.0000
efg eigval (au) : -0.794684 ; (V/m^2) : -7.72223220E+21
- eigvec : 0.577350 -0.577350 -0.577350
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : -0.206313 -0.787318 0.581004
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : -0.790001 -0.216328 -0.573673
total efg : -0.000000 0.397342 0.397342
total efg : 0.397342 -0.000000 -0.397342
total efg : 0.397342 -0.397342 -0.000000
efg_el : -0.000000 0.178607 0.178607
efg_el : 0.178607 -0.000000 -0.178607
efg_el : 0.178607 -0.178607 -0.000000
efg_ion : -0.000000 -0.242984 -0.242984
efg_ion : -0.242984 -0.000000 0.242984
efg_ion : -0.242984 0.242984 -0.000000
efg_paw : 0.000000 0.461719 0.461719
efg_paw : 0.461719 0.000000 -0.461719
efg_paw : 0.461719 -0.461719 0.000000
atom : 5 typat : 1
Nuclear quad. mom. (barns) : 0.2200 Cq (MHz) : -41.0790 eta : 0.0000
efg eigval (au) : -0.794684 ; (V/m^2) : -7.72223220E+21
- eigvec : 0.577350 -0.577350 0.577350
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : -0.566139 -0.792594 -0.226455
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : -0.588348 0.196116 0.784465
total efg : -0.000000 0.397342 -0.397342
total efg : 0.397342 -0.000000 0.397342
total efg : -0.397342 0.397342 -0.000000
efg_el : -0.000000 0.178607 -0.178607
efg_el : 0.178607 -0.000000 0.178607
efg_el : -0.178607 0.178607 -0.000000
efg_ion : -0.000000 -0.242984 0.242984
efg_ion : -0.242984 -0.000000 -0.242984
efg_ion : 0.242984 -0.242984 -0.000000
efg_paw : -0.000000 0.461719 -0.461719
efg_paw : 0.461719 0.000000 0.461719
efg_paw : -0.461719 0.461719 0.000000
atom : 6 typat : 1
Nuclear quad. mom. (barns) : 0.2200 Cq (MHz) : -41.0790 eta : 0.0000
efg eigval (au) : -0.794684 ; (V/m^2) : -7.72223220E+21
- eigvec : 0.577350 0.577350 -0.577350
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : 0.707107 -0.707107 0.000000
efg eigval (au) : 0.397342 ; (V/m^2) : 3.86111610E+21
- eigvec : -0.408248 -0.408248 -0.816497
total efg : -0.000000 -0.397342 0.397342
total efg : -0.397342 -0.000000 0.397342
total efg : 0.397342 0.397342 -0.000000
efg_el : -0.000000 -0.178607 0.178607
efg_el : -0.178607 -0.000000 0.178607
efg_el : 0.178607 0.178607 -0.000000
efg_ion : -0.000000 0.242984 -0.242984
efg_ion : 0.242984 -0.000000 -0.242984
efg_ion : -0.242984 -0.242984 -0.000000
efg_paw : -0.000000 -0.461719 0.461719
efg_paw : -0.461719 -0.000000 0.461719
efg_paw : 0.461719 0.461719 -0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.322E-11; max= 17.811E-10
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.250000000000 0.250000000000 0.250000000000
0.250000000000 -0.250000000000 -0.250000000000
-0.250000000000 0.250000000000 -0.250000000000
-0.250000000000 -0.250000000000 0.250000000000
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.13380000000000 2.13380000000000 2.13380000000000
3 1.06690000000000 1.06690000000000 1.06690000000000
4 1.06690000000000 -1.06690000000000 -1.06690000000000
5 -1.06690000000000 1.06690000000000 -1.06690000000000
6 -1.06690000000000 -1.06690000000000 1.06690000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -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= 8.064595244703 8.064595244703 8.064595244703 bohr
= 4.267600000000 4.267600000000 4.267600000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.08821 Average Vxc (hartree)= -0.44293
Magnetization (Bohr magneton)= 7.10542736E-14
Total spin up = 2.80000000E+01 Total spin down = 2.80000000E+01
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 31, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.60293 -0.59086 -0.15191 -0.15191 -0.13029 -0.11739 -0.09043 -0.09043
-0.03535 -0.02771 -0.02771 -0.01461 -0.01461 -0.00842 -0.00708 -0.00708
-0.00451 -0.00451 -0.00326 0.00481 0.00624 0.00624 0.01587 0.01587
0.02641 0.06195 0.06195 0.08034 0.18374 0.23719 0.23719
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00168 1.00168 0.99665 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 31, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.60293 -0.59086 -0.15191 -0.15191 -0.13029 -0.11739 -0.09043 -0.09043
-0.03535 -0.02771 -0.02771 -0.01461 -0.01461 -0.00842 -0.00708 -0.00708
-0.00451 -0.00451 -0.00326 0.00481 0.00624 0.00624 0.01587 0.01587
0.02641 0.06195 0.06195 0.08034 0.18374 0.23719 0.23719
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00168 1.00168 0.99665 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.57171509259092E+01
hartree : 5.33045603401247E+01
xc : -8.14540319917553E+01
Ewald energy : -1.66952529334433E+02
psp_core : 1.26262976138151E+01
local_psp : -1.48927020543106E+02
spherical_terms : 5.86270567996788E+01
internal : -2.37058516189766E+02
'-kT*entropy' : 1.38280901380121E-03
total_energy : -2.37057133380752E+02
total_energy_eV : -6.45065265317487E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -3.60276425324847E+00
Ewald energy : -1.66952529334433E+02
psp_core : 1.26262976138151E+01
xc_dc : -8.40559760150560E+01
spherical_terms : 4.92665144278721E+00
internal : -2.37058320546135E+02
'-kT*entropy' : 1.38280901380121E-03
total_energy_dc : -2.37056937737121E+02
total_energy_dc_eV : -6.45064732944093E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33160688E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.33160688E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.33160688E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.9177E+01 GPa]
- sigma(1 1)= 3.91772204E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.91772204E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.91772204E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.0645952447E+00 8.0645952447E+00 8.0645952447E+00 Bohr
amu 6.35460000E+01 1.59994000E+01
dmatpuopt 1
ecut 1.00000000E+01 Hartree
etotal -2.3705693774E+02
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
jpawu 3.49118591E-02 0.00000000E+00 Hartree
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.61291905E+01
lpawu 2 -1
P mkmem 1
natom 6
nband 31
ngfft 24 24 24
ngfftdg 40 40 40
nkpt 1
nspden 2
nsppol 2
nstep 50
nsym 48
ntypat 2
nucefg 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.001677 1.001677 0.996646 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.001677 1.001677 0.996646 0.000000 0.000000
0.000000
occopt 4
pawecutdg 3.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
quadmom 2.20000000E-01 -2.55800000E-02
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 224
spinmagntarget 0.00000000E+00
strten 1.3316068787E-03 1.3316068787E-03 1.3316068787E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
toldfe 1.00000000E-08 Hartree
typat 2 2 1 1 1 1
upawu 2.93994603E-01 0.00000000E+00 Hartree
usepawu 1
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1338000000E+00 2.1338000000E+00 2.1338000000E+00
1.0669000000E+00 1.0669000000E+00 1.0669000000E+00
1.0669000000E+00 -1.0669000000E+00 -1.0669000000E+00
-1.0669000000E+00 1.0669000000E+00 -1.0669000000E+00
-1.0669000000E+00 -1.0669000000E+00 1.0669000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.0322976224E+00 4.0322976224E+00 4.0322976224E+00
2.0161488112E+00 2.0161488112E+00 2.0161488112E+00
2.0161488112E+00 -2.0161488112E+00 -2.0161488112E+00
-2.0161488112E+00 2.0161488112E+00 -2.0161488112E+00
-2.0161488112E+00 -2.0161488112E+00 2.0161488112E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
2.5000000000E-01 -2.5000000000E-01 -2.5000000000E-01
-2.5000000000E-01 2.5000000000E-01 -2.5000000000E-01
-2.5000000000E-01 -2.5000000000E-01 2.5000000000E-01
znucl 29.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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= 6.4 wall= 7.5
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.4 wall= 7.5
Reference in New Issue View Git Blame Copy Permalink