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BaTiO3 optical conductivity
Date: 2007/03/12 20:14
Name: tigercuong   <tigercuong2000@yahoo.com>

Dear Dr. Ozaki,

I am trying to calculate optical conductivity of BaTiO3. In order to archive that I
used Ba_PBE.vps, Ba8.0.pao, Ti_PBE.vps, Ti8.0.pao, O_PBE.vps and O5.0.pao which I had downloaded from your website, and I prepared the input file which follows

--------------------------Input file--------------------------------
# Definition of Atomic Species
#

Species.Number 3
<Definition.of.Atomic.Species
Ba Ba8.0-s1 Ba_PBE
Ti Ti8.0-s1 Ti_PBE
O O5.0-s1 O_PBE
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 5
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Ba 0.000000 0.000000 0.000000 1.0 1.0
2 Ti 2.000000 2.000000 2.000000 2.0 2.0
3 O 2.000000 2.000000 0.000000 1.0 1.0
4 O 2.000000 0.000000 2.000000 1.0 1.0
5 O 0.000000 2.000000 2.000000 1.0 1.0
Atoms.SpeciesAndCoordinates>

#
# SCF or Electronic System
#

scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
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 4 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
.......
.......
-----------------------------------------------------------------

During executing OpenMX I got the following error messages:

-----------------------------------------------------------

<SetPara_DFT> VPSs of species Ba were normally found.
Ba_PBE.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<SetPara_DFT> VPSs of species Ti were normally found.
Ti_PBE.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<SetPara_DFT> VPSs of species O were normally found.
O_PBE.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
Invalid values for the initial densities of atom 1
Invalid values for the initial densities of atom 2
Invalid values for the initial densities of atom 3
Invalid values for the initial densities of atom 4
Invalid values for the initial densities of atom 5

------------------------------------------------------------

Could you explain what is wrong in my input file?

Thank you in advance!
tigercuong
e
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