1#
2#      File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                      dia8_dc
7level.of.stdout                   1    # default=1 (1-3)
8level.of.fileout                  0    # default=1 (1-3)
9memory.usage.fileout             on    # default=off, on|off
10
11#
12# Definition of Atomic Species
13#
14
15Species.Number       1
16<Definition.of.Atomic.Species
17  C   C5.0-s1p1      C_CA13
18Definition.of.Atomic.Species>
19
20#
21# Atoms
22#
23
24Atoms.Number         8
25Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
26<Atoms.SpeciesAndCoordinates           # Unit=Ang.
27 1  C  0.000000000  0.000000000  0.000000000   2.0 2.0
28 2  C  0.000000000  1.783500000  1.783500000   2.0 2.0
29 3  C  1.783500000  0.000000000  1.783500000   2.0 2.0
30 4  C  1.783500000  1.783500000  0.000000000   2.0 2.0
31 5  C  0.891750000  0.891750000  0.891750000   2.0 2.0
32 6  C  0.891750000  2.675250000  2.675250000   2.0 2.0
33 7  C  2.675250000  0.891750000  2.675250000   2.0 2.0
34 8  C  2.675250000  2.675250000  0.891750000   2.0 2.0
35Atoms.SpeciesAndCoordinates>
36Atoms.UnitVectors.Unit             Ang #  Ang|AU
37<Atoms.UnitVectors                     # unit=Ang.
38  3.567000000   0.000000000   0.000000000
39  0.000000000   3.567000000   0.000000000
40  0.000000000   0.000000000   3.567000000
41Atoms.UnitVectors>
42
43#
44# SCF or Electronic System
45#
46
47scf.XcType                 LDA         # LDA|LSDA-CA|LSDA-PW
48scf.SpinPolarization       off         # On|Off
49scf.ElectronicTemperature  300.0       # default=300 (K)
50scf.energycutoff           120.0       # default=150 (Ry)
51scf.maxIter                40          # default=40
52scf.EigenvalueSolver       DC          # Recursion|Cluster|Band
53scf.Kgrid                  1 1 1       # means 4x4x4
54scf.Mixing.Type           rmm-diis     # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
55scf.Init.Mixing.Weight     0.010       # default=0.30
56scf.Min.Mixing.Weight      0.001       # default=0.001
57scf.Max.Mixing.Weight      0.200       # default=0.40
58scf.Mixing.History          6          # default=5
59scf.Mixing.StartPulay      12          # default=6
60scf.criterion             1.0e-10      # default=1.0e-6 (Hartree)
61
62#
63# SCF Order-N
64#
65
66orderN.HoppingRanges        6.0        # default=5.0 (Ang)
67
68#
69# MD or Geometry Optimization
70#
71
72MD.Type                     nomd       # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
73MD.Opt.DIIS.History          3         # default=7
74MD.maxIter                  100        # default=1
75MD.TimeStep                0.5         # default=0.5 (fs)
76MD.Opt.criterion          1.0e-4       # default=1.0e-4 (Hartree/bohr)
77