1#
2#      File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                      nben_p10
7level.of.stdout                   1    # default=1 (1-3)
8level.of.fileout                  1    # default=1 (1-3)
9
10#
11# Definition of Atomic Species
12#
13
14Species.Number       4
15<Definition.of.Atomic.Species
16 H   H5.0-s2p1        H_CA13
17 C   C5.0-s2p2d1      C_CA13
18 N   N5.0-s2p2d1      N_CA13
19 O   O5.0-s2p2d1      O_CA13
20Definition.of.Atomic.Species>
21
22#
23# Atoms
24#
25
26Atoms.Number        14
27Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
28<Atoms.SpeciesAndCoordinates
29     1      C    1.26549  -1.23017  -0.00000   2.0 2.0
30     2      H    1.81145  -2.19460  -0.00000   0.5 0.5
31     3      C   -0.15689  -1.24592   0.00000   2.0 2.0
32     4      C   -0.87270  -0.00000  -0.00000   2.0 2.0
33     5      C   -0.15689   1.24592  -0.00000   2.0 2.0
34     6      C    1.26549   1.23017  -0.00000   2.0 2.0
35     7      C    1.98037  -0.00000  -0.00000   2.0 2.0
36     8      H   -0.72429  -2.19753   0.00000   0.5 0.5
37     9      H   -0.72429   2.19753   0.00000   0.5 0.5
38    10      H    1.81145   2.19460  -0.00000   0.5 0.5
39    11      H    3.08935   0.00000  -0.00000   0.5 0.5
40    12      N   -2.39872  -0.00000  -0.00000   2.5 2.5
41    13      O   -3.10127   1.22206   0.00000   3.0 3.0
42    14      O   -3.10127  -1.22206  -0.00000   3.0 3.0
43Atoms.SpeciesAndCoordinates>
44Atoms.UnitVectors.Unit             Ang #  Ang|AU
45<Atoms.UnitVectors
46  20.0   0.0   0.0
47   0.0  20.0   0.0
48   0.0   0.0  12.0
49Atoms.UnitVectors>
50
51#
52# SCF or Electronic System
53#
54
55scf.XcType                 GGA-PBE     # LDA|LSDA-CA|LSDA-PW
56scf.SpinPolarization       Off         # On|Off
57scf.ElectronicTemperature  500.0       # default=300 (K)
58scf.energycutoff           130.0       # default=150 (Ry)
59scf.maxIter                60          # default=40
60scf.EigenvalueSolver       cluster     # DC|Cluster|Band
61scf.Kgrid                  1 1 1       # means 4x4x4
62scf.Mixing.Type           rmm-diis     # Simple|Rmm-Diis|Gr-Pulay
63scf.Init.Mixing.Weight     0.010       # default=0.30
64scf.Min.Mixing.Weight      0.001       # default=0.001
65scf.Max.Mixing.Weight      0.400       # default=0.40
66scf.Mixing.History          7          # default=5
67scf.Mixing.StartPulay       5          # default=6
68scf.criterion             1.0e-8       # default=1.0e-6 (Hartree)
69scf.Electric.Field      10.0 0.0 0.0   # default=0.0 0.0 0.0 (GV/m)
70
71#
72# restart using *.rst
73#
74
75scf.restart                  off       # on|off, default=off
76
77#
78# MD or Geometry Optimization
79#
80
81MD.Type                     nomd       # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
82MD.maxIter                  1          # default=1
83MD.TimeStep                1.0         # default=0.5 (fs)
84MD.Opt.criterion          1.0e-4       # default=1.0e-4 (Hartree/bohr)
85
86#
87# MO output
88#
89
90MO.fileout                   off       # on|off, default=off
91num.HOMOs                     1        # default=1
92num.LUMOs                     1        # default=1
93
94#
95# DOS and PDOS
96#
97
98Dos.fileout                  off       # on|off, default=off
99Dos.Erange              -10.0  10.0    # default = -20 20
100Dos.Kgrid                 1  1  1      # default = Kgrid1 Kgrid2 Kgrid3
101
102
103
104
105
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119