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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


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