1#
2# File Name
3#
4
5System.Name        mono-ben
6
7System.CurrrentDirectory         ./    # default=./
8level.of.stdout                   1    # default=1 (1-3)
9level.of.fileout                  0    # default=1 (0-2)
10
11#
12# Definition of Atomic Species
13#
14
15Species.Number       2
16<Definition.of.Atomic.Species
17 H   H7.0-s2p1         H_PBE13
18 C   C7.0-s2p2d1       C_PBE13
19Definition.of.Atomic.Species>
20
21
22Atoms.Number 12
23
24<Atoms.SpeciesAndCoordinates
25   1    C   -0.00447966536340   -0.00799760313204    0.00000000000000     2.0     2.0
26   2    C    1.39560349482582   -0.00797988708194   -0.00000000000000     2.0     2.0
27   3    C    2.09543582191083    1.20471707240882   -0.00000000000000     2.0     2.0
28   4    C    1.39557965344199    2.41739759058739    0.00000000000000     2.0     2.0
29   5    C   -0.00450350007073    2.41737987415783   -0.00000000000000     2.0     2.0
30   6    C   -0.70433581588599    1.20468293093498    0.00000000000000     2.0     2.0
31   7    H   -0.55200751799388   -0.95584832265920    0.00000000000000     0.5     0.5
32   8    H    1.94314409474898   -0.95582121872934   -0.00000000000000     0.5     0.5
33   9    H    3.19002137710123    1.20471573090583    0.00000000000000     0.5     0.5
34  10    H    1.94310752320098    3.36524833056068    0.00000000000000     0.5     0.5
35  11    H   -0.55204409984649    3.36522121566022   -0.00000000000000     0.5     0.5
36  12    H   -1.79892139191085    1.20468426990733    0.00000000000000     0.5     0.5
37Atoms.SpeciesAndCoordinates>
38
39Atoms.UnitVectors.Unit  AU
40<Atoms.UnitVectors
41 26.000000000000000   0.000000000000000   0.000000000000000
42  0.000000000000000  26.000000000000000   0.000000000000000
43  0.000000000000000   0.000000000000000  24.000000000000000
44Atoms.UnitVectors>
45
46
47#
48# SCF or Electronic System
49#
50
51scf.XcType                 GGA-PBE     # LDA|LSDA-CA|LSDA-PW|GGA-PBE
52scf.SpinPolarization        off        # On|Off|NC
53scf.ElectronicTemperature  200.0     # default=300 (K)
54scf.energycutoff           300.0       # default=150 (Ry)
55scf.maxIter                100         # default=40
56scf.EigenvalueSolver        cluster    # DC|GDC|Cluster|Band
57scf.Kgrid                  1 1 1       # means n1 x n2 x n3
58scf.Mixing.Type           rmm-diis     # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
59scf.Init.Mixing.Weight     0.10        # default=0.30
60scf.Min.Mixing.Weight      0.001       # default=0.001
61scf.Max.Mixing.Weight      0.200       # default=0.40
62scf.Mixing.History          25         # default=5
63scf.Mixing.StartPulay       6          # default=6
64scf.criterion             1.0e-8       # default=1.0e-6 (Hartree)
65
66#
67# MD or Geometry Optimization
68#
69
70MD.Type                     EF        # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
71MD.Opt.DIIS.History          7         # default=7
72MD.Opt.StartDIIS             5         # default=5
73MD.maxIter                  200        # default=1
74MD.Opt.criterion         1.0e-4        # default=1.0e-4 (Hartree/bohr)
75
76#
77# vdW
78#
79
80scf.dftD                     on
81version.dftD                  3
82DFTD3.damp                  zero
83DFTD.IntDirection          0 0 0
84