1# 2# File Name 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name lead-l-8zgnr-nc 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (0-2) 9 10 11# 12# Definition of Atomic Species 13# 14 15Species.Number 2 16<Definition.of.Atomic.Species 17 C C5.0-s2p1 C_CA13 18 H H5.0-s2 H_CA13 19Definition.of.Atomic.Species> 20 21 22NEGF.output_hks true 23NEGF.filename.hks lead-l-8zgnr-nc.hks 24 25 26# 27# Atoms 28# 29 30Atoms.Number 36 31Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 32<Atoms.SpeciesAndCoordinates 33 1 C 0.0000005 0.0361626 0.0012037 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 34 2 C 0.0000005 0.7140385 1.2211879 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 35 3 C 0.0000004 2.1457201 1.2213117 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 36 4 C 0.0000001 2.8501725 0.0013209 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 37 5 C -0.0000001 4.2700744 0.0012023 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 38 6 C -0.0000002 4.9766306 1.2212146 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 39 7 C 0.0000001 6.3942050 1.2213979 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 40 8 C 0.0000001 7.1014018 0.0014044 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 41 9 C -0.0000001 8.5186603 0.0014042 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 42 10 C 0.0000001 9.2258519 1.2213977 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 43 11 C 0.0000004 10.6434033 1.2212143 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 44 12 C 0.0000003 11.3499296 0.0012020 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 45 13 C -0.0000002 12.7697977 0.0013211 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 46 14 C -0.0000004 13.4742418 1.2213119 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 47 15 C -0.0000004 14.9059644 1.2211875 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 48 16 C -0.0000004 15.5838921 0.0012032 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 49 17 H 0.0000003 -1.0818549 0.0012134 0.5000000 0.5000000 180.0 0.0 0.0 0.0 1 off 50 18 H -0.0000005 16.7019089 0.0012129 0.5000000 0.5000000 180.0 0.0 0.0 0.0 1 off 51 19 C 0.0000005 0.0361626 2.4412037 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 52 20 C 0.0000005 0.7140385 3.6611879 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 53 21 C 0.0000004 2.1457201 3.6613117 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 54 22 C 0.0000001 2.8501725 2.4413209 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 55 23 C -0.0000001 4.2700744 2.4412023 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 56 24 C -0.0000002 4.9766306 3.6612146 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 57 25 C 0.0000001 6.3942050 3.6613979 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 58 26 C 0.0000001 7.1014018 2.4414044 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 59 27 C -0.0000001 8.5186603 2.4414042 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 60 28 C 0.0000001 9.2258519 3.6613977 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 61 29 C 0.0000004 10.6434033 3.6612143 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 62 30 C 0.0000003 11.3499296 2.4412020 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 63 31 C -0.0000002 12.7697977 2.4413211 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 64 32 C -0.0000004 13.4742418 3.6613119 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 65 33 C -0.0000004 14.9059644 3.6611875 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 66 34 C -0.0000004 15.5838921 2.4412032 2.5000000 1.5000000 180.0 0.0 0.0 0.0 1 off 67 35 H 0.0000003 -1.0818549 2.4412134 0.5000000 0.5000000 180.0 0.0 0.0 0.0 1 off 68 36 H -0.0000005 16.7019089 2.4412129 0.5000000 0.5000000 180.0 0.0 0.0 0.0 1 off 69Atoms.SpeciesAndCoordinates> 70Atoms.UnitVectors.Unit Ang # Ang|AU 71<Atoms.UnitVectors 72 0.000 0.000 4.88 73 10.000 0.000 0.000 74 0.000 27.000 0.000 75Atoms.UnitVectors> 76 77 78# 79# SCF or Electronic System 80# 81 82 83scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 84scf.SpinPolarization nc # On|Off|NC 85scf.Constraint.NC.Spin on # on|off, default=off 86scf.Constraint.NC.Spin.v 0.05 # default=0.0(eV) 87scf.ElectronicTemperature 300.0 # default=300 (K) 88scf.energycutoff 120.0 # default=150 (Ry) 89scf.maxIter 1000 # default=40 90scf.EigenvalueSolver Band # DC|GDC|Cluster|Band 91scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr 92scf.Kgrid 201 1 1 # means n1 x n2 x n3 93scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 94scf.Kerker.factor 10.0 # default=1 95scf.Init.Mixing.Weight 0.001 # default=0.30 96scf.Min.Mixing.Weight 0.001 # default=0.001 97scf.Max.Mixing.Weight 0.105 # default=0.40 98scf.Mixing.History 40 # default=5 99scf.Mixing.StartPulay 10 # default=6 100scf.Mixing.EveryPulay 1 # default=6 101scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 102 103# 104# MD or Geometry Optimization 105# 106 107MD.Type Nomd # Opt|EF|BFGS|RF|DIIS 108MD.Opt.DIIS.History 18 # default=3 109MD.Opt.StartDIIS 6 # default=5 110MD.Opt.EveryDIIS 5 # default=10 111MD.maxIter 1 # 112MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.) 113