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shigeandtomoshigeandtomo
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Replace OpenMX test files
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‎tests/openmx/Au111Surface.dat‎

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

‎tests/openmx/Au111Surface.md‎

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time= 0.000 (fs) Energy= -317.65405 (Hartree) Cell_Vectors= 211.86272 0.00000 0.00000 0.00000 2.88309 0.00000 0.00000 -1.44154 2.49683 scf_conv=1
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Au 21.18627 -0.00000 1.66455 0.00620 0.00000 -0.00012 0.00000 0.00000 0.00000 0.00297 0.00000 159.37740 172.68083
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Au 23.54030 1.44154 0.83228 0.00359 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 0.00000 156.20488 170.35407
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Au 25.89433 0.00000 0.00000 0.01489 -0.00000 0.00011 0.00000 0.00000 0.00000 0.03068 0.00000 170.57058 146.22112
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H 28.24836 -0.00000 1.66455 -0.02466 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.03197 0.00000 16.47069 -11.89518
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4
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time= 1.000 (fs) Energy= -317.65405 (Hartree) Cell_Vectors= 211.86272 0.00000 0.00000 0.00000 2.88309 0.00000 0.00000 -1.44154 2.49683 scf_conv=0
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Au 21.18627 -0.00000 1.66455 -0.12489 -0.00000 -0.00012 0.00000 0.00000 0.00000 0.00297 0.00000 159.37740 172.68083
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Au 23.54030 1.44154 0.83228 -0.00359 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 0.00000 156.20488 170.35407
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Au 25.89433 0.00000 0.00000 0.07945 0.00000 0.00011 0.00000 0.00000 0.00000 0.03068 0.00000 170.57058 146.22112
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H 28.24836 -0.00000 1.66455 0.04904 0.00000 0.00001 0.00000 0.00000 0.00000 -0.03197 0.00000 16.47069 -11.89518

‎tests/openmx/Methane2.dat‎

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This file was deleted.

‎tests/openmx/Methane2.md‎

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This file was deleted.

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