1# 2# Diamond with a single nitrogen imputiry 3# 4 5System.CurrrentDirectory ./ # default=./ 6System.Name N1C999 7level.of.stdout 1 # default=1 (1-3) 8level.of.fileout 0 # default=1 (1-3) 9 10# 11# Definition of Atomic Species 12# 13 14Species.Number 2 15<Definition.of.Atomic.Species 16 C C5.0-s1p1 C_PBE13 17 N N5.0-s1p1 N_PBE13 18Definition.of.Atomic.Species> 19 20# 21# Atoms 22# 23 24Atoms.Number 1000 25Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 26<Atoms.SpeciesAndCoordinates # Unit=Ang. 27 1 N 0.000000000000 0.000000000000 0.000000000000 3.0 2.0 28 2 C 0.000000000000 1.783500000000 1.783500000000 2.0 2.0 29 3 C 1.783500000000 0.000000000000 1.783500000000 2.0 2.0 30 4 C 1.783500000000 1.783500000000 0.000000000000 2.0 2.0 31 5 C 0.891750000000 0.891750000000 0.891750000000 2.0 2.0 32 6 C 0.891750000000 2.675250000000 2.675250000000 2.0 2.0 33 7 C 2.675250000000 0.891750000000 2.675250000000 2.0 2.0 34 8 C 2.675250000000 2.675250000000 0.891750000000 2.0 2.0 35 9 C 0.000000000000 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0.000000000000 17.835000000000 0.000000000000 1032 0.000000000000 0.000000000000 17.835000000000 1033Atoms.UnitVectors> 1034 1035# 1036# SCF or Electronic System 1037# 1038 1039scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW 1040scf.SpinPolarization on # On|Off 1041scf.ElectronicTemperature 300.0 # default=300 (K) 1042scf.energycutoff 150.0 # default=150 (Ry) 1043scf.maxIter 300 # default=40 1044scf.EigenvalueSolver krylov # Recursion|Cluster|Band 1045scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstegr 1046scf.Kgrid 1 1 1 # means 4x4x4 1047scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay 1048scf.Init.Mixing.Weight 0.010 # default=0.30 1049scf.Min.Mixing.Weight 0.001 # default=0.001 1050scf.Max.Mixing.Weight 0.200 # default=0.40 1051scf.Mixing.History 40 # default=5 1052scf.Mixing.StartPulay 20 # default=6 1053scf.criterion 1.0e-11 # default=1.0e-6 (Hartree) 1054scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx 1055 1056# 1057# SCF Order-N 1058# 1059 1060orderN.HoppingRanges 6.0 # default=5.0 (Ang) 1061orderN.KrylovH.order 200 1062orderN.Expand.Core on 1063orderN.Recalc.Buffer on 1064orderN.Exact.Inverse.S on 1065 1066 1067# 1068# MD or Geometry Optimization 1069# 1070 1071MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH 1072MD.maxIter 1 # default=1 1073MD.TimeStep 0.5 # default=0.5 (fs) 1074MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 1075