1#
2# File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                      lead-chain
7level.of.stdout                   1    # default=1 (1-3)
8level.of.fileout                  0    # default=1 (0-2)
9
10NEGF.output_hks    on
11NEGF.filename.hks  lead-chain.hks
12NEGF.Output.for.TranMain    off
13
14NEGF.tran.energydiv        200       # default=200
15NEGF.tran.energyrange -10 10 1.0e-3  # default=-10.0 10.0 5.0e-3 (eV)
16NEGF.tran.Kgrid            1 1       # default= 1 1
17
18
19#
20# Definition of Atomic Species
21#
22
23Species.Number       1
24<Definition.of.Atomic.Species
25 C    C5.0-s2p2d1      C_CA13
26Definition.of.Atomic.Species>
27
28#
29# Atoms
30#
31
32Atoms.Number        3
33Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
34<Atoms.SpeciesAndCoordinates
35 1  C -1.500  0.000  0.000  2.0 2.0
36 2  C  0.000  0.000  0.000  2.0 2.0
37 3  C  1.500  0.000  0.000  2.0 2.0
38Atoms.SpeciesAndCoordinates>
39Atoms.UnitVectors.Unit             Ang # Ang|AU
40<Atoms.UnitVectors
41   4.5   0.0   0.0
42   0.0  10.0   0.0
43   0.0   0.0  10.0
44Atoms.UnitVectors>
45
46#
47# SCF or Electronic System
48#
49
50scf.XcType                  LDA        # LDA|LSDA-CA|LSDA-PW|GGA-PBE
51scf.SpinPolarization        off        # On|Off|NC
52scf.ElectronicTemperature  600.0       # default=300 (K)
53scf.energycutoff           180.0       # default=150 (Ry)
54scf.maxIter                100         # default=40
55scf.EigenvalueSolver       Band        # DC|GDC|Cluster|Band
56scf.lapack.dste            dstevx      # dstegr|dstedc|dstevx, default=dstegr
57scf.Kgrid                 200 1 1      # means n1 x n2 x n3
58scf.Mixing.Type           rmm-diisk    # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
59scf.Init.Mixing.Weight     0.010       # default=0.30
60scf.Min.Mixing.Weight      0.001       # default=0.001
61scf.Max.Mixing.Weight      0.020       # default=0.40
62scf.Mixing.History          20         # default=5
63scf.Mixing.StartPulay        7         # default=6
64scf.criterion             1.0e-10      # default=1.0e-6 (Hartree)
65
66#
67# MD or Geometry Optimization
68#
69
70MD.Type               Nomd  # Opt|EF|BFGS|RF|DIIS
71MD.Opt.DIIS.History   6     # default=3
72MD.Opt.StartDIIS      7     # default=5
73MD.Opt.EveryDIIS      6     # default=10
74MD.maxIter            200   #
75MD.Opt.criterion    1.0e-4  # default=1.0e-4 (a.u.)
76
77
78#
79# Band dispersion
80#
81
82Band.dispersion              off      # on|off, default=off
83# if <Band.KPath.UnitCell does not exist,
84#     the reciprical lattice vector is employed.
85Band.Nkpath                1
86<Band.kpath
87   20  0.0 0.0 0.0   0.5 0.0 0.0   G X
88Band.kpath>
89
90
91#
92# DOS and PDOS
93#
94
95Dos.fileout                  off       # on|off, default=off
96Dos.Erange              -15.0  25.0   # default = -20 20
97Dos.Kgrid                600 1  1      # default = Kgrid1 Kgrid2 Kgrid3
98
99DosGauss.fileout      off
100DosGauss.Num.Mesh    4000
101DosGauss.Width      0.01
102