TB2J vs Jx |
- Date: 2024/09/13 23:10
- Name: OF
<ondrafaiman@atlas.cz>
- Dear users,
I am currently trying to compute the exchange coupling parameter J for EuO. To validate the results, I wanted to compare calculations from TB2J+OpenMX and jx. However, I get quite different results and neither of them compares to the results we got from VASP+Wannier90+TB2J calculations.
My input file:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name EuO
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH /storage/praha1/home/faiman/openmx3.9/Pokusy/Pseudopot
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
O O6.0-s2p2d1 O_PBE
Eu Eu8.0-s3p3d2f1 Eu_PBE
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Eu 0.0000000 0.0000000 0.0000000 7 10 54.74 45 54.74 45
2 Eu 2.5872050 0.0000000 2.5872050 10 7 54.74 45 54.74 45
3 O 2.5872050 2.5872050 2.5872050 3.0 3.0
4 O 5.1744100 2.5872050 5.1744100 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.0000000 2.5872050 2.5872050
5.1744100 0.0000000 5.1744100
2.5872050 2.5872050 0.0000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.ProExpn.VNA off # on|off, default = on
scf.SpinPolarization NC # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 250.0 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 19 19 19 # means n1 x n2 x n3
scf.Mixing.Type Rmm-Diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.2 # default=0.30
scf.Min.Mixing.Weight 0.005 # default=0.001
scf.Max.Mixing.Weight 0.3 # default=0.40
scf.Mixing.History 80 # default=5
scf.Mixing.StartPulay 40 # default=6
scf.Mixing.EveryPulay 1
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.SpinOrbit.Coupling on
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 6
Band.Nkpath.Unit FRAC
<Band.kpath
100 0.0 0.0 0.0 0.5 0.0 0.5 g X
100 0.5 0.0 0.5 0.625 0.25 0.625 X U
100 0.375 0.375 0.75 0.0 0.0 0.0 K g
100 0.0 0.0 0.0 0.5 0.5 0.5 g L
100 0.5 0.5 0.5 0.5 0.25 0.75 L W
100 0.5 0.25 0.75 0.5 0.0 0.5 W X
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=2
num.LUMOs 1 # default=2
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.0 0.0 0.2
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -15.0 26.0 # default = -20 20
Dos.Kgrid 8 8 8 # default = Kgrid1 Kgrid2 Kgrid3
FermiSurfer.fileout off
HS.fileout on
Does anybody have an idea, what could go wrong with the calculations of J? Band structure and magnetic moment seem to resemble the one we got from VASP.
Thank you for your help,
Ondrej Faiman
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