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192 lines (157 loc) · 6.33 KB
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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Au111Surface
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Au Au7.0-s3p2d2 Au_CA19
H H6.0-s2p1 H_CA19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Au 0.10000000000000 0.33333333333333 0.66666666666667 8.5 8.5 0.0 0.0 0.0 0.0 0 off
2 Au 0.11111111111111 0.66666666666667 0.33333333333333 8.5 8.5 0.0 0.0 0.0 0.0 0 off
3 Au 0.12222222222222 0.00000000000000 0.00000000000000 8.5 8.5 0.0 0.0 0.0 0.0 0 off
4 H 0.13333333333333 0.33333333333333 0.66666666666667 0.5 0.5 0.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
#5 H 0.14444444444444 0.66666666666667 0.33333333333333 0.5 0.5 0.0 0.0 0.0 0.0 0 off
#6 H 0.15555555555555 0.00000000000000 0.00000000000000 0.5 0.5 0.0 0.0 0.0 0.0 0 off
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
211.862723 0.000000 0.000000
0.000000 2.883086 0.000000
0.000000 -1.441543 2.496826
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization NC # On|Off|NC
scf.partialCoreCorrection on # On|Off
scf.Hubbard.U off # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual , default=dual
scf.SpinOrbit.Coupling on # On|Off , default=off
scf.Constraint.NC.Spin off # On|Off , default=off
scf.Constraint.NC.Spin.v 1.0 # default=0.0(ev)
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 500 # default=40
scf.EigenvalueSolver Band # Recursion|Cluster|Band
scf.Kgrid 1 12 12 # means n1 x n2 x n3
scf.ProExpn.VNA on # on|off, default=on
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.01 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
ESM.switch off # off, on1=v|v|v, on2=m|v|m, on3=v|v|m, on4=on2+EF
ESM.buffer.range 4.5 # default=10.0 (ang)
ESM.wall.switch on
ESM.wall.position 6.7 # default=10.0 (ang)
ESM.wall.height 100.0 # default=100.0 (eV)
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3DFFT.EnergyCutoff*3.0 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 5 # default=5
orbitalOpt.per.MDIter 20 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 3 # default=1
<Atoms.Cont.Orbitals
1
5
9
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 9.2 # default=5.0 (Ang)
orderN.NumHoppings 3 # default=2
orderN.KrylovH.order 600 # default=400
orderN.recalc.EM off
#
# restart using *.rst
#
scf.restart off
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1000 # default=1
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
#Band.Nkpath 3
#<Band.kpath
# 135 0.0 0.500000 0.000000 0.0 0.000000 0.000000 M G
# 135 0.0 0.000000 0.000000 0.0 0.333333 0.333333 G K
# 135 0.0 0.333333 0.333333 0.0 0.500000 0.000000 K M
#Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 3 # default=2
num.LUMOs 3 # default=2
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
DosGauss.fileout off # on|off , default=off
DosGauss.Num.Mesh 500 # default=200
DosGauss.Width 0.1 # default=0.2(eV)
Dos.fileout off # on|off, default=off
Dos.Erange -10.0 10.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
HS.fileout on # on|off, default=off
#
# Spin textures; Mulliken population
#
Filename.scfout Au111Surface.scfout # default: default
Filename.outdata Au111Surface_BD # default: default
Calc.Type BandDispersion # default: MulPOnly
Energy.Range -1.0 1.0 # eV; default: 0.0 0.0
Band.Nkpath 2
<Band.kpath
135 0.0 0.500000 0.000000 0.0 0.000000 0.000000 M G
135 0.0 0.000000 0.000000 0.0 -0.500000 0.000000 G -M
Band.kpath>
Filename.atomMulP Au111Surface_BD.AMulPBand # default: default
Filename.xyzdata Au111Surface_BD_MC # default: default
Num.of.Extract.Atom 3 # default: 1
Extract.Atom 1 2 3 # default: 1 2 ... (Num.of.Extract.Atom)
MulP.Vec.Scale 0.1 0.1 0.1 # default: 1.0 1.0 1.0
Data.Reduction 1 # default: 1