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Hubbard U Date: 2022/05/18 14:45 Name: Mehdi Vejdanihemmat   <m.vejdanih@basu.ac.ir> Dear users, Have a nice time; When I set Hubbard U value to the atom V (3.3 eV based on literature) the calculation is not converged. But when I set the value of 0.0 for the atom mentioned, the calculation is easily converged. can anyone help me to settle this problem? Thank you in advance. my dat file is as follows: # # File Name # System.CurrrentDirectory ./ # default=./ System.Name 2-ZOV level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species O O6.0-s2p2d1 O_PBE19 V V6.0-s3p2d1 V_PBE19 Zn Zn6.0H-s3p2d1 Zn_PBE19H Definition.of.Atomic.Species> <Hubbard.U.values # eV O 1s 0.0 2s 0.0 1p 7.0 2p 0.0 1d 0.0 V 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 3.3 Zn 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 10.5 Hubbard.U.values> # # Atoms # Atoms.Number 8 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 V 0.333333 0.166667 0.000000 6.5 6.5 off 2 Zn 0.833333 0.166667 0.000000 10.0 10.0 off 3 Zn 0.333333 0.666667 0.000000 10.0 10.0 off 4 Zn 0.833333 0.666667 0.000000 10.0 10.0 off 5 O 0.166667 0.333333 0.000000 3.0 3.0 off 6 O 0.666667 0.333333 0.000000 3.0 3.0 off 7 O 0.166667 0.833333 0.000000 3.0 3.0 off 8 O 0.666667 0.833333 0.000000 3.0 3.0 off Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 6.696299616 0.0000000000 0.0000000000 -3.348149808 5.799165579 0.0000000000 0.0000000000 0.0000000000 20.0000000000 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.Hubbard.U on # on|off, default=off scf.DFTU.Type 1 # 1:Simplified(Dudarev)|2:General, default=1 scf.Hubbard.Occupation dual # onsite|full|dual, default=dual scf.SpinPolarization on # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 220.0 # default=150 (Ry) #scf.Ngrid 18 18 18 scf.maxIter 300 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 10 10 1 # means n1 x n2 x n3 scf.ProExpn.VNA on # default=on scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.05 # default=0.30 scf.Min.Mixing.Weight 0.01 # default=0.001 scf.Max.Mixing.Weight 0.30 # default=0.40 scf.Mixing.History 25 # default=5 scf.Mixing.StartPulay 15 # default=6 scf.Mixing.EveryPulay 5 # default=5 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

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Re: Hubbard U ( No.1 ) Date: 2022/05/18 15:56 Name: Naoya Yamaguchi Hi, The `RMM-DIISH` way might be suitable, because you can find a tip of "The last scheme, 'RMM-DIISH', mixes Kohn-Sham Hamiltonian matrices, which may be suitable for the plus U method and the constraint schemes" in http://www.openmx-square.org/openmx_man3.9/node40.html Regards, Naoya Yamaguchi Re: Hubbard U ( No.2 ) Date: 2022/05/18 16:12 Name: Mehdi Vejdanihemmat  <m.vejdanih@gmail.com> Dear Dr. Yamaguchi, The problem was settled. Thank you very much. Best wishes, Mehdi Vejdanihemmat

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