1# 2# SCF calculation of a H-Si(111)-PC interface by the GGA-PBE and 3# the band method 4# 5 6# 7# File Name 8# 9 10System.CurrrentDirectory ./ # default=./ 11System.Name Al-Si111_ESM 12level.of.stdout 1 # default=1 (1-3) 13level.of.fileout 1 # default=1 (0-2) 14 15# 16# Definition of Atomic Species 17# 18 19Species.Number 2 20<Definition.of.Atomic.Species 21 Si Si7.0-s2p2d1 Si_PBE13 22 Al Al7.0-s2p2d1 Al_PBE13 23Definition.of.Atomic.Species> 24 25# 26# Atoms 27# 28 29Atoms.Number 10 30Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU 31<Atoms.SpeciesAndCoordinates 32 1 Al 0.7127323 0.0000000 0.0000000 1.5 1.5 33 2 Si 0.6455516 0.0000000 0.0000000 2.0 2.0 34 3 Si 0.6231613 0.6666700 0.3333300 2.0 2.0 35 4 Si 0.5559806 0.6666700 0.3333300 2.0 2.0 36 5 Si 0.5335904 0.3333300 0.6666700 2.0 2.0 37 6 Si 0.4664096 0.3333300 0.6666700 2.0 2.0 38 7 Si 0.4440194 0.0000000 0.0000000 2.0 2.0 39 8 Si 0.3768387 0.0000000 0.0000000 2.0 2.0 40 9 Si 0.3544484 0.6666700 0.3333300 2.0 2.0 4110 Al 0.2872677 0.6666700 0.3333300 1.5 1.5 42Atoms.SpeciesAndCoordinates> 43 44Atoms.UnitVectors.Unit Ang # Ang|AU 45<Atoms.UnitVectors 46 35.000000 0.000000 0.000000 47 0.000000 3.839590 0.000000 48 0.000000 -1.919795 3.325182 49Atoms.UnitVectors> 50 51# 52# SCF or Electronic System 53# 54 55scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 56scf.SpinPolarization off # On|Off|NC 57scf.ElectronicTemperature 300.0 # default=300 (K) 58scf.energycutoff 150.0 # default=150 (Ry) 59scf.maxIter 250 # default=40 60scf.EigenvalueSolver Band # DC|GDC|Cluster|Band|Krylov 61scf.Kgrid 1 3 3 # means n1 x n2 x n3 62scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 63scf.Mixing.EveryPulay 1 64scf.Init.Mixing.Weight 0.30 # default=0.30 65scf.Min.Mixing.Weight 0.001 # default=0.001 66scf.Max.Mixing.Weight 0.700 # default=0.40 67scf.Mixing.History 20 # default=5 68scf.Mixing.StartPulay 6 # default=6 69scf.Kerker.factor 8.0 70scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) 71scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx 72scf.restart off 73 74scf.system.charge 0.0050 75 76ESM.switch on3 # off, on1=v|v|v, on2=m|v|m, on3=v|v|m, on4=on2+EF 77ESM.potential.difference 0.0 # default=0.0 (eV) 78ESM.wall.switch off 79ESM.wall.position 6.0 # default=10.0 (ang) 80ESM.wall.height 100.0 # default=100.0 (eV) 81ESM.buffer.range 4.5 # default=10.0 (ang) 82 83scf.ProExpn.VNA on # default=on 84scf.BufferL.VNA 5 # default=5 85scf.RadialF.VNA 7 # default=7 86 87# 88# 1D FFT 89# 90 911DFFT.NumGridK 900 # default=900 921DFFT.NumGridR 900 # default=900 931DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) 94 95# 96# Orbital Optimization 97# 98 99orbitalOpt.Method Off # Off|Unrestricted|Restricted 100orbitalOpt.InitCoes Symmetrical # Symmetrical|Free 101orbitalOpt.initPrefactor 0.1 # default=0.1 102orbitalOpt.scf.maxIter 12 # default=12 103orbitalOpt.MD.maxIter 2 # default=5 104orbitalOpt.per.MDIter 2 # default=1000000 105orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2 106 107# 108# output of contracted orbitals 109# 110 111CntOrb.fileout off # on|off, default=off 112Num.CntOrb.Atoms 1 # default=1 113<Atoms.Cont.Orbitals 114 1 115Atoms.Cont.Orbitals> 116 117# 118# SCF Order-N 119# 120 121orderN.HoppingRanges 7.0 # default=5.0 (Ang) 122orderN.NumHoppings 2 # default=2 123orderN.KrylovH.order 550 124orderN.Exact.Inverse.S on 125orderN.KrylovS.order 1600 126orderN.Recalc.Buffer on 127orderN.Expand.Core on 128 129# 130# MD or Geometry Optimization 131# 132 133MD.Type Nomd # Nomd|Constant_Energy_MD|Opt 134 # Constraint_Opt|DIIS2|Constraint_DIIS2 135MD.Opt.DIIS.History 10 # default=3 136MD.Opt.StartDIIS 20 # default=5 137MD.Opt.EveryDIIS 200 # default=200 138MD.maxIter 200 # default=1 139MD.TimeStep 1.2 # default=0.5 (fs) 140MD.Opt.criterion 1.0e-3 # default=1.0e-4 (Hartree/bohr) 141MD.Opt.DIIS_Mixing 0.4 # default=0.5 142<MD.TempControl 143 1 144 200 20 600.0 0.0 145MD.TempControl> 146 147# 148# Band dispersion 149# 150 151Band.dispersion off # on|off, default=off 152# if <Band.KPath.UnitCell does not exist, 153# the reciprical lattice vector is employed. 154Band.Nkpath 5 155<Band.kpath 156 25 0.0 0.0 0.0 1.0 0.0 0.0 g X 157 25 1.0 0.0 0.0 1.0 0.5 0.0 X W 158 25 1.0 0.5 0.0 0.5 0.5 0.5 W L 159 25 0.5 0.5 0.5 0.0 0.0 0.0 L g 160 25 0.0 0.0 0.0 1.0 1.0 0.0 g X 161Band.kpath> 162 163# 164# MO output 165# 166 167MO.fileout off # on|off 168num.HOMOs 1 # default=2 169num.LUMOs 1 # default=2 170MO.Nkpoint 2 # default=1 171<MO.kpoint 172 0.0 0.0 0.0 173 0.0 0.0 0.2 174MO.kpoint> 175 176# 177# DOS and PDOS 178# 179 180Dos.fileout off # on|off, default=off 181Dos.Erange -15.0 20.0 # default = -20 20 182Dos.Kgrid 6 6 6 # default = Kgrid1 Kgrid2 Kgrid3 183 184 185 186