1#
2#      File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                       gly_VS
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       4
15<Definition.of.Atomic.Species
16 H    H5.0-s1     H_CA13
17 C    C5.0-s1p1   C_CA13
18 N    N5.0-s1p1   N_CA13
19 O    O5.0-s1p1   O_CA13
20Definition.of.Atomic.Species>
21
22#
23# Atoms
24#
25
26Atoms.Number        10
27Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
28<Atoms.SpeciesAndCoordinates
29  1  C  -0.555017   -0.051675    0.354086   2.0  2.0
30  2  C   0.815000   -0.465853   -0.137825   2.0  2.0
31  3  O   0.868601   -1.679578   -0.731357   3.0  3.0
32  4  N  -0.896974    1.284812   -0.176738   2.8  2.2
33  5  H  -1.335795   -0.760116    0.008336   0.5  0.5
34  6  H  -0.547565   -0.109411    1.464499   0.5  0.5
35  7  O   1.870955    0.133646   -0.045947   3.3  2.7
36  8  H   1.758633   -1.867358   -1.013112   0.5  0.5
37  9  H  -1.778440    1.565012    0.196758   0.5  0.5
38 10  H  -0.199398    1.950523    0.081299   0.5  0.5
39Atoms.SpeciesAndCoordinates>
40Atoms.UnitVectors.Unit             Ang #  Ang|AU
41#<Atoms.UnitVectors
42#  10.0   0.0   0.0
43#   0.0  10.0   0.0
44#   0.0   0.0  12.0
45#Atoms.UnitVectors>
46
47#
48# SCF or Electronic System
49#
50
51scf.XcType                 LDA         # LDA|LSDA-CA|LSDA-PW
52scf.SpinPolarization       off         # On|Off
53scf.ElectronicTemperature  300.0       # default=300 (K)
54scf.energycutoff           150         # default=150 (Ry)
55scf.maxIter                60          # default=40
56scf.EigenvalueSolver       cluster     # Recursion|Cluster|Band
57scf.Kgrid                  1 1 1       # means 4x4x4
58scf.Mixing.Type           rmm-diis     # Simple|Rmm-Diis|Gr-Pulay
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          7          # default=5
63scf.Mixing.StartPulay       5          # default=6
64scf.criterion             1.0e-7       # default=1.0e-6 (Hartree)
65scf.Electric.Field      0.0 0.0 0.0    # default=0 0 0 (GV/m)
66scf.system.charge         -1.0
67scf.ProExpn.VNA             on
68
69#
70# MD or Geometry Optimization
71#
72
73MD.Type                    NVT_VS      # Nomd|Constant_Energy_MD|Opt
74                                       # Constraint_Opt|DIIS2|Constraint_DIIS2
75MD.maxIter                  700        # default=1
76MD.TimeStep                0.2         # default=0.5 (fs)
77MD.Opt.criterion          1.0e-11      # default=1.0e-4 (Hartree/bohr)
78MD.Opt.DIIS_Mixing          0.1        # default=0.5
79<MD.TempControl
80  3
81  100   2  1000.0  0.0
82  400  10   700.0  0.4
83  700  40   500.0  0.7
84MD.TempControl>
85