A question about DOSs of Si & Al |
- Date: 2008/06/14 08:32
- Name: Yonghong Zhao
<yongh_zhao518@163.com>
- Dear T.Ozaki,
=========I have found my faults. It's because I have use a non-primitive cell, and there are more states. When I use the primitive cell to plot DOSs, everything goes right. Thank you very much. ========= I'm sorry to trouble you again. When I try to calculate the DOSs of Al, I found a unphysical discontinuity of DOS about 8.5 eV below the Fermi level. Also I get the discontinuity in the DOS of Si about 11 eV below the Fermi level. For AlP, Their also is the discontinuity. Next I give my 'Al.dat' file and 'Al.inp' file for ADPACK. ------------------------------------------------------------------------------------------- ============================Al.dat========================= ------------------------------------------------------------------------------------------- Species.Number 1 <Definition.of.Atomic.Species Al Al-s1p1d1 Al Definition.of.Atomic.Species> Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates 1 Al 0.00000000 0.00000000 0.00000000 2.0 1.0 2 Al 0.50000000 0.50000000 0.00000000 2.0 1.0 3 Al 0.50000000 0.00000000 0.50000000 2.0 1.0 4 Al 0.00000000 0.50000000 0.50000000 2.0 1.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 4.04 0.00 0.00 0.00 4.04 0.00 0.00 0.00 4.04 Atoms.UnitVectors>
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off scf.SpinOrbit.Coupling OFF scf.partialCoreCorrection Off # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 250.0 # default=150 (Ry) #scf.Ngrid 32 32 32 scf.maxIter 100 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 8 8 8 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 13 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600(Ry) CntOrb.fileout off # on|off, default=off Num.CntOrb.Atoms 1 # default=1
Dos.fileout on # on|off, default=off Dos.Erange -16.0 5.0 # default = -20 20 Dos.Kgrid 20 20 20 # default = Kgrid1 Kgrid2 Kgrid3 -------------------------------------------------------------------------------------------
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