Top Page > Browsing

DOS of hcp Gd metal Date: 2006/11/06 03:34 Name: Dr. Xubo Liu   <liux@physics.mcgill.ca> Dear Prof. Ozaki I use OpenMX-3.0 to calculate the DOS of hcp Gd with LSDA-CA. The calculated spin-up 4f peak is at about -9eV while the spin-down 4f peak at about +5eV. This result is similar to the results given by other codes such as LMTO, FPLAPW using LDA+U (Ueff=6-7eV). I wonder if the primitive PAOs have considered the on-site 4f electron correlation for Gd and other rare earth element, or sth wrong with my input file. Best Regards, xubo My input file is as follow, # SCF calculation of Gd by the LDA # and the band method # # # File Name # System.CurrrentDirectory ./ # default=./ System.Name gd level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species Gd Gd7.0-s2p1d2f1 Gd_CA Definition.of.Atomic.Species> # # Atoms # Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 Gd 0.333333333333333 0.66666666666667 0.250000000 12.5 5.5 on 2 Gd 0.666666666666666 0.33333333333333 0.750000000 12.5 5.5 on Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 3.14886836816022 -1.8180000000 0.00000000000000 0.00000000000000 3.63600000000 0.00000000000000 0.00000000000000 0.00000000000000 5.78300000000000 Atoms.UnitVectors> # # SCF for Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.Hubbard.U off # On|off scf.Hubbard.Occupation dual #dual|full|on-site scf.SpinPolarization On # On|Off|NC scf.partialCoreCorrection On # On|Off scf.ElectronicTemperature 0.0 # default=300 (K) scf.energycutoff 120.0 # default=150 (Ry) scf.maxIter 60 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 6 6 4 # means 4x4x4 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.2 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 8 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) MD.type nomd scf.restart off Dos.fileout on # on|off, default=off Dos.Erange -20.0 20.0 # default = -20 20 Dos.Kgrid 6 6 4 # default = Kgrid1 Kgrid2 Kgrid3

Page: [1]