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How to calculate scf of BaTiO3 ?
Date: 2015/12/16 00:34
Name: Dr.Luo   <luobc13@mails.tsinghua.edu.cn>

I am new to openmx, I am trying to calculate the scf of BaTiO3,

below is the input, could someone help me modify the input to run successfully?


#
# File Name
#

System.CurrrentDirectory ./ # default=./
DATA.PATH ../DFT_DATA13
System.Name BaTiO3
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
Ba Ba12.0-s2p1 Ba_PBE13
Ti Ti7.0-s2p1d1 Ti_PBE13
O O5.0-s2p2d1 O_PBE13
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 5
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang
1 Ba 0.000000000 0.000000000 0.000000000 1.0 1.0
2 Ti 1.973700047 1.973700047 1.973700047 2.0 2.0
3 O 1.973700047 0.000000000 1.973700047 1.0 1.0
4 O 1.973700047 1.973700047 0.000000000 1.0 1.0
5 O 0.000000000 1.973700047 1.973700047 1.0 1.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors # unit=Ang.
# 3.9474000931 0.0 0.0
# 0.0 3.9474000931 0.0
# 0.0 0.0 3.9474000931
#Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Cluster # Recursion|Cluster|Band
scf.Kgrid 6 6 6 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.001 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.60 # default=0.40
scf.Mixing.History 12 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)


#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-14 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS_Mixing 0.01 # default=0.5
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Re: How to calculate scf of BaTiO3 ? ( No.1 )
Date: 2015/12/16 19:55
Name: Artem Pulkin

This one will work:

1 Ba 0.000000000 0.000000000 0.000000000 5.0 5.0
2 Ti 1.973700047 1.973700047 1.973700047 6.0 6.0
3 O 1.973700047 0.000000000 1.973700047 3.0 3.0
4 O 1.973700047 1.973700047 0.000000000 3.0 3.0
5 O 0.000000000 1.973700047 1.973700047 3.0 3.0

Also, you commented out the unit cell vectors which is (maybe) not what you want.

Artem
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Re: How to calculate scf of BaTiO3 ? ( No.2 )
Date: 2015/12/18 00:37
Name: Bingcheng Luo

Dear Artem,

Thank you! It really works.

Bingcheng
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