1#
2# File Name
3#
4
5System.CurrrentDirectory         ./    # default=./
6System.Name                      TiO2_BFGS
7level.of.stdout                   1    # default=1 (1-3)
8level.of.fileout                  0    # default=1 (0-2)
9
10#
11# Definition of Atomic Species
12#
13
14Species.Number       2
15<Definition.of.Atomic.Species
16  Ti   Ti7.0-s2p2d1  Ti_PBE13
17  O    O5.0-s2p1     O_PBE13
18Definition.of.Atomic.Species>
19
20#
21# Atoms
22#
23
24Atoms.Number         6
25Atoms.SpeciesAndCoordinates.Unit   Ang # Ang|AU
26<Atoms.SpeciesAndCoordinates
27  1 Ti -0.20000000  0.10000000  0.30000000  6.0 6.0
28  2 Ti  2.29686500  2.29686500  1.47906000  6.0 6.0
29  3 O   1.40246577  1.40246577  0.00000000  3.0 3.0
30  4 O  -1.40246577 -1.40246577  0.00000000  3.0 3.0
31  5 O   3.69933077  0.89439923  1.47906000  3.0 3.0
32  6 O   0.89439923  3.69933077  1.47906000  3.0 3.0
33Atoms.SpeciesAndCoordinates>
34Atoms.UnitVectors.Unit             Ang # Ang|AU
35<Atoms.UnitVectors
36  4.59373000  0.00000000  0.00000000
37  0.00000000  4.59373000  0.00000000
38  0.00000000  0.00000000  2.95812000
39Atoms.UnitVectors>
40
41#
42# SCF or Electronic System
43#
44
45
46scf.XcType                GGA-PBE      # LDA|LSDA-CA|LSDA-PW|GGA-PBE
47scf.SpinPolarization        off        # On|Off|NC
48scf.ElectronicTemperature  300.0       # default=300 (K)
49scf.energycutoff           180.0       # default=150 (Ry)
50scf.maxIter                  50        # default=40
51scf.EigenvalueSolver       band        # DC|GDC|Cluster|Band
52scf.Kgrid                  4 4 4       # means n1 x n2 x n3
53scf.Mixing.Type           rmm-diisk    # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
54scf.Init.Mixing.Weight     0.20        # default=0.30
55scf.Min.Mixing.Weight      0.001       # default=0.001
56scf.Max.Mixing.Weight      0.500       # default=0.40
57scf.Mixing.History          10         # default=5
58scf.Mixing.StartPulay       7          # default=6
59scf.criterion             1.0e-8       # default=1.0e-6 (Hartree)
60
61#
62# MD or Geometry Optimization
63#
64
65MD.Type                     BFGS       # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
66MD.Opt.DIIS.History          3         # default=3
67MD.Opt.StartDIIS            15         # default=5
68MD.Opt.EveryDIIS           10000       # default=10
69MD.maxIter                  200        # default=1xsx
70MD.Opt.criterion          1.0e-4       # default=1.0e-4 (Hartree/bohr)
71
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