1#
2#      File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                      si8
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       1
15<Definition.of.Atomic.Species
16   Si   Si7.0-s2p2d1   Si_PBE13
17Definition.of.Atomic.Species>
18
19#
20# Atoms
21#
22
23Atoms.Number         8
24Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
25<Atoms.SpeciesAndCoordinates           # Unit=Ang.
26     1   Si   0.300000000000  0.000000000000  0.000000000000 2.0 2.0
27     2   Si   0.000000000000  2.715000000000  2.715000000000 2.0 2.0
28     3   Si   2.715000000000  0.000000000000  2.715000000000 2.0 2.0
29     4   Si   2.715000000000  2.715000000000  0.000000000000 2.0 2.0
30     5   Si   1.357500000000  1.357500000000  1.357500000000 2.0 2.0
31     6   Si   1.357500000000  4.072500000000  4.072500000000 2.0 2.0
32     7   Si   4.072500000000  1.357500000000  4.072500000000 2.0 2.0
33     8   Si   4.072500000000  4.072500000000  1.357500000000 2.0 2.0
34Atoms.SpeciesAndCoordinates>
35Atoms.UnitVectors.Unit             Ang #  Ang|AU
36<Atoms.UnitVectors                     # unit=Ang.
37  5.430000000000  0.000000000000  0.000000000000
38  0.000000000000  5.430000000000  0.000000000000
39  0.000000000000  0.000000000000  5.430000000000
40Atoms.UnitVectors>
41
42#
43# SCF or Electronic System
44#
45
46scf.XcType                 GGA-PBE     # LDA|LSDA-CA|LSDA-PW
47scf.SpinPolarization       off         # On|Off
48scf.ElectronicTemperature  300.0       # default=300 (K)
49scf.energycutoff           160.0       # default=150 (Ry)
50scf.maxIter                100         # default=40
51scf.EigenvalueSolver       band        # Recursion|Cluster|Band
52scf.lapack.dste            dstevx      # dstegr|dstedc|dstevx, default=dstegr
53scf.Kgrid                  3 3 3       # means 4x4x4
54scf.Mixing.Type           rmm-diisk    # Simple|Rmm-Diis|Gr-Pulay
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         15          # default=5
59scf.Mixing.StartPulay       5          # default=6
60scf.criterion             1.0e-8       # default=1.0e-6 (Hartree)
61
62#
63# MD or Geometry Optimization
64#
65
66MD.Type                     opt        # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
67MD.Opt.DIIS.History          7         # default=7
68MD.Opt.StartDIIS             5         # default=5
69MD.maxIter                  100        # default=1
70MD.TimeStep                1.0         # default=0.5 (fs)
71MD.Opt.criterion          1.0e-4       # default=1.0e-4 (Hartree/bohr)
72