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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
e
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