DFT+U convergence problem |
- Date: 2023/03/01 09:53
- Name: Vipin Kumar
- Dear developers and users,
I am calculating the the band structure and DOS of NiCl2 with DFT+U, it not converging even up to 500 steps. Could you suggest modification/changes in .dat file wherever I am missing some parameters to get the converged
structure? The following is the .dat file
#
DATA.PATH /home/msrc/OPEN/openmx3.9/DFT_DATA19
System.CurrrentDirectory ./ # default=./
System.Name NiCl2-DFTU
level.of.stdout 1
level.of.fileout 1
Species.Number 2
<Definition.of.Atomic.Species
Cl Cl7.0-s2p2d1 Cl_PBE19
Ni Ni6.0S-s2p2d1 Ni_PBE19S
Definition.of.Atomic.Species>
Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 Cl 0.6666210 0.3333790 0.0869380 3.5 3.5 off
2 Cl 0.3333790 0.6666210 0.9130620 3.5 3.5 off
3 Ni 0.0000000 0.0000000 0.0000000 8.0 8.0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
3.4400000 0.0000000 0.0000000
-1.7199990 2.9791280 0.0000000
0.0000000 0.0000000 15.0000000
Atoms.UnitVectors>
scf.XcType GGA-PBE
scf.SpinPolarization on
scf.ElectronicTemperature 700.0
scf.energycutoff 240.0
scf.maxIter 500
scf.EigenvalueSolver band
scf.Kgrid 9 9 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.001
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.10
scf.Mixing.History 30
scf.Mixing.StartPulay 30
scf.criterion 1.0e-7
MD.Type nomd
MD.maxIter 1
MD.TimeStep 1.0
MD.Opt.criterion 0.0003
Dos.fileout on
Dos.Erange -10.0 10.0
Dos.Kgrid 35 35 1
Band.dispersion on
Band.Nkpath 3
<Band.kpath
32 0.000000 0.000000 0.000000 0.333333 0.333333 0.000000 G K
18 0.333333 0.333333 0.000000 0.500000 0.000000 0.000000 K M
37 0.500000 0.000000 0.000000 0.000000 0.000000 0.000000 M G
Band.kpath>
scf.Hubbard.U on
scf.DFTU.Type 2
scf.Hubbard.Occupation dual
scf.dc.Type cFLL
<Hubbard.U.values # eV
Ni 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 6.0
Cl 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.U.values>
<Hund.J.values # eV
Ni 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Cl 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0
Hund.J.values>
Your help will be appreciated a lot.
Regards,
Vipin
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