1 2# File Name 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name SrVO3-Wannier90 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (0-2) 9 10# 11# Definition of Atomic Species 12# 13 14Species.Number 6 15<Definition.of.Atomic.Species 16 Sr Sr10.0-s2p2d1 Sr_PBE13 17 projSr Sr10.0-s1p1d1 Sr_PBE13 18 V V6.0-s2p2d2 V_PBE13 19 projV V6.0-s1p1d1 V_PBE13 20 O O5.0-s2p2d1 O_PBE13 21 projO O5.0-s1p1d1 O_PBE13 22Definition.of.Atomic.Species> 23 24 25<Hubbard.U.values # eV 26Sr 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 27projSr 1s 0.0 1p 0.0 1d 0.0 28V 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 2.0 2d 0.0 29projV 1s 0.0 1p 0.0 1d 0.0 30O 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 31projO 1s 0.0 1p 0.0 1d 0.0 32Hubbard.U.values> 33 34scf.Hubbard.U off # On|Off, default=off 35scf.Hubbard.Occupation dual # onsite|full|dual, default=dual 36scf.Constraint.NC.Spin off # on|off, default=off 37scf.Constraint.NC.Spin.v 1.0 # default=0.0(eV) 38 39# 40# Atoms 41# 42 43Atoms.Number 5 44Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU 45<Atoms.SpeciesAndCoordinates 46 1 Sr 0.00000000000000 0.00000000000000 0.00000000000000 5.0 5.0 0.0 0.0 0.0 0.0 0 off 47 2 V 0.50000000000000 0.50000000000000 0.50000000000000 6.5 6.5 0.0 0.0 0.0 0.0 0 off 48 3 O 0.50000000000000 0.50000000000000 0.00000000000000 3.0 3.0 0.0 0.0 0.0 0.0 0 off 49 4 O 0.50000000000000 0.00000000000000 0.50000000000000 3.0 3.0 0.0 0.0 0.0 0.0 0 off 50 5 O 0.00000000000000 0.50000000000000 0.50000000000000 3.0 3.0 0.0 0.0 0.0 0.0 0 off 51Atoms.SpeciesAndCoordinates> 52Atoms.UnitVectors.Unit Ang # Ang|AU 53<Atoms.UnitVectors 54 3.84000 0.0000 0.0000 55 0.0000 3.84000 0.0000 56 0.0000 0.0000 3.84000 57Atoms.UnitVectors> 58# c=14.74841262644899 for cubic as Fd-3m 59# 60# SCF or Electronic System 61# 62 63scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 64scf.SpinPolarization off # On|Off|NC 65scf.ElectronicTemperature 300.0 # default=300 (K) 66scf.energycutoff 300.0 # default=150 (Ry) 67scf.maxIter 100 # default=40 68scf.EigenvalueSolver band # DC|GDC|Cluster|Band 69scf.Kgrid 8 8 8 # means n1 x n2 x n3 70scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 71scf.Init.Mixing.Weight 0.30 # default=0.30 72scf.Min.Mixing.Weight 0.001 # default=0.001 73scf.Max.Mixing.Weight 0.400 # default=0.40 74scf.Mixing.History 20 # default=5 75scf.Mixing.StartPulay 40 # default=6 76scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) 77 78scf.SpinOrbit.Coupling off # On|Off, default=off 79 80# 81# MD or Geometry Optimization 82# 83 84MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH 85MD.maxIter 200 # default=1 86#MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH 87#MD.maxIter 1 # default=1 88MD.TimeStep 1 # default=0.5 (fs) 89MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) 90 91 92# 93# Band dispersion 94# 95 96Band.dispersion on # on|off, default=off 97#<Band.KPath.UnitCell 98#8.515 0.00 0.00 99# 0.00 8.515 0.00 100# 0.00 0.00 8.515 101#Band.KPath.UnitCell> 102# if <Band.KPath.UnitCell does not exist, 103# the reciprical lattice vector is employed. 104 105Band.Nkpath 5 106<Band.kpath 107 100 0.0 0.0 0.0 0.5 0.5 0.0 G M 108 100 0.5 0.5 0.0 0.5 0.5 0.5 M R 109 100 0.5 0.5 0.5 0.0 0.0 0.0 R G 110 100 0.0 0.0 0.0 0.5 0.0 0.0 G X 111 100 0.5 0.0 0.0 0.5 0.5 0.0 X M 112Band.kpath> 113 114# 115# MO output 116# 117 118MO.fileout off # on|off 119num.HOMOs 1 # default=2 120num.LUMOs 1 # default=2 121MO.Nkpoint 2 # default=1 122<MO.kpoint 123 0.0 0.0 0.0 124 0.0 0.0 0.2 125MO.kpoint> 126 127# 128# DOS and PDOS 129# 130 131Dos.fileout off # on|off, default=off 132Dos.Erange -20.0 10.0 # default = -20 20 133Dos.Kgrid 20 20 20 # default = Kgrid1 Kgrid2 Kgrid3 134 135HS.fileout off # on|off, default=off 136 137# 138 139Wannier.Func.Calc on #default off 140 141Wannier.Inner.Window.Bottom -6.00 #lower boundary of inner window, default value 0.0 142Wannier.Inner.Window.Top 10.000 #upper boundary of outer window, default value 0.0 143Wannier.Func.Num 20 #no default 144Wannier.Outer.Window.Bottom -8.000 #lower boundary of outer window, no default value 145Wannier.Outer.Window.Top 13.000 #upper boundary of outer window, no default value 146 147Wannier.Initial.Projectors.Unit FRAC #AU, ANG or FRAC 148<Wannier.Initial.Projectors 149 projSr-s 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 150 projSr-d 0.0000 0.0000 0.0000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 151 projV-d 0.5000 0.5000 0.5000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 152 projO-p 0.5000 0.5000 0.0000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 153 projO-p 0.5000 0.0000 0.5000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 154 projO-p 0.0000 0.5000 0.5000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 155Wannier.Initial.Projectors> 156 157 158Wannier.MaxShells 12 # default value is 12. 159Wannier.Kgrid 8 8 8 # no default value 160 161Wannier.Dis.SCF.Max.Steps 0 # default 200 162Wannier.Dis.Conv.Criterion 1e-14 # default 1e-8 163Wannier.Dis.Mixing.Para 0.5 # default value is 0.5 164 165Wannier.Minimizing.Scheme 2 # default 0, 0=SD 1=CG 2=hybrid 166Wannier.Minimizing.StepLength 30.0 # default 2.0 167Wannier.Minimizing.Secant.Steps 5 # default 5 168Wannier.Minimizing.Secant.StepLength 2.0 # default 2.0 169Wannier.Minimizing.Conv.Criterion 1e-14 # default 1e-8 170Wannier.Minimizing.Max.Steps 0 # default 200 171 172Wannier.Readin.Overlap.Matrix off # default is on 173 174Wannier.Interpolated.Bands on # on|off, default=off 175Wannier.Function.Plot on 176Wannier.Function.Plot.SuperCells 0 0 0 # default=0 0 0 177 178Wannier.Pauli.Calc on 179Wannier.Pauli.SuperCells 2 2 2 180 181 182scf.restart off 183 184 185scf.fixed.grid 0.00000000000000 0.00000000000000 0.00000000000000 186 187