1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
|
#
# Pt63 cluster
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Pt63
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Pt Pt7.0-s2p2d1 Pt_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 63
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Pt -3.9199999999999 -3.9200000000000 -3.9200000000000 8.00 8.00
2 Pt -1.9599999999999 -1.9600000000000 -3.9200000000000 8.00 8.00
3 Pt -3.9199999999999 -1.9600000000000 -1.9600000000000 8.00 8.00
4 Pt -1.9599999999999 -3.9200000000000 -1.9600000000000 8.00 8.00
5 Pt -3.9199999999999 -3.9200000000000 -0.0000000000000 8.00 8.00
6 Pt -1.9599999999999 -1.9600000000000 -0.0000000000000 8.00 8.00
7 Pt -3.9199999999999 -1.9600000000000 1.9600000000000 8.00 8.00
8 Pt -1.9599999999999 -3.9200000000000 1.9600000000000 8.00 8.00
9 Pt -3.9199999999999 -3.9200000000000 3.9200000000000 8.00 8.00
10 Pt -1.9599999999999 -1.9600000000000 3.9200000000000 8.00 8.00
11 Pt -3.9199999999999 -0.0000000000000 -3.9200000000000 8.00 8.00
12 Pt -1.9599999999999 1.9600000000000 -3.9200000000000 8.00 8.00
13 Pt -3.9199999999999 1.9600000000000 -1.9600000000000 8.00 8.00
14 Pt -1.9599999999999 -0.0000000000000 -1.9600000000000 8.00 8.00
15 Pt -3.9199999999999 -0.0000000000000 -0.0000000000000 8.00 8.00
16 Pt -1.9599999999999 1.9600000000000 -0.0000000000000 8.00 8.00
17 Pt -3.9199999999999 1.9600000000000 1.9600000000000 8.00 8.00
18 Pt -1.9599999999999 -0.0000000000000 1.9600000000000 8.00 8.00
19 Pt -3.9199999999999 -0.0000000000000 3.9200000000000 8.00 8.00
20 Pt -1.9599999999999 1.9600000000000 3.9200000000000 8.00 8.00
21 Pt -3.9199999999999 3.9200000000000 -3.9200000000000 8.00 8.00
22 Pt -1.9599999999999 3.9200000000000 -1.9600000000000 8.00 8.00
23 Pt -3.9199999999999 3.9200000000000 -0.0000000000000 8.00 8.00
24 Pt -1.9599999999999 3.9200000000000 1.9600000000000 8.00 8.00
25 Pt -3.9199999999999 3.9200000000000 3.9200000000000 8.00 8.00
26 Pt 0.0000000000001 -3.9200000000000 -3.9200000000000 8.00 8.00
27 Pt 1.9600000000001 -1.9600000000000 -3.9200000000000 8.00 8.00
28 Pt 0.0000000000001 -1.9600000000000 -1.9600000000000 8.00 8.00
29 Pt 1.9600000000001 -3.9200000000000 -1.9600000000000 8.00 8.00
30 Pt 0.0000000000001 -3.9200000000000 -0.0000000000000 8.00 8.00
31 Pt 1.9600000000001 -1.9600000000000 -0.0000000000000 8.00 8.00
32 Pt 0.0000000000001 -1.9600000000000 1.9600000000000 8.00 8.00
33 Pt 1.9600000000001 -3.9200000000000 1.9600000000000 8.00 8.00
34 Pt 0.0000000000001 -3.9200000000000 3.9200000000000 8.00 8.00
35 Pt 1.9600000000001 -1.9600000000000 3.9200000000000 8.00 8.00
36 Pt 0.0000000000001 -0.0000000000000 -3.9200000000000 8.00 8.00
37 Pt 1.9600000000001 1.9600000000000 -3.9200000000000 8.00 8.00
38 Pt 0.0000000000001 1.9600000000000 -1.9600000000000 8.00 8.00
39 Pt 1.9600000000001 -0.0000000000000 -1.9600000000000 8.00 8.00
40 Pt 0.0000000000001 -0.0000000000000 -0.0000000000000 8.00 8.00
41 Pt 1.9600000000001 1.9600000000000 -0.0000000000000 8.00 8.00
42 Pt 0.0000000000001 1.9600000000000 1.9600000000000 8.00 8.00
43 Pt 1.9600000000001 -0.0000000000000 1.9600000000000 8.00 8.00
44 Pt 0.0000000000001 -0.0000000000000 3.9200000000000 8.00 8.00
45 Pt 1.9600000000001 1.9600000000000 3.9200000000000 8.00 8.00
46 Pt 0.0000000000001 3.9200000000000 -3.9200000000000 8.00 8.00
47 Pt 1.9600000000001 3.9200000000000 -1.9600000000000 8.00 8.00
48 Pt 0.0000000000001 3.9200000000000 -0.0000000000000 8.00 8.00
49 Pt 1.9600000000001 3.9200000000000 1.9600000000000 8.00 8.00
50 Pt 0.0000000000001 3.9200000000000 3.9200000000000 8.00 8.00
51 Pt 3.9200000000001 -3.9200000000000 -3.9200000000000 8.00 8.00
52 Pt 3.9200000000001 -1.9600000000000 -1.9600000000000 8.00 8.00
53 Pt 3.9200000000001 -3.9200000000000 -0.0000000000000 8.00 8.00
54 Pt 3.9200000000001 -1.9600000000000 1.9600000000000 8.00 8.00
55 Pt 3.9200000000001 -3.9200000000000 3.9200000000000 8.00 8.00
56 Pt 3.9200000000001 -0.0000000000000 -3.9200000000000 8.00 8.00
57 Pt 3.9200000000001 1.9600000000000 -1.9600000000000 8.00 8.00
58 Pt 3.9200000000001 -0.0000000000000 -0.0000000000000 8.00 8.00
59 Pt 3.9200000000001 1.9600000000000 1.9600000000000 8.00 8.00
60 Pt 3.9200000000001 -0.0000000000000 3.9200000000000 8.00 8.00
61 Pt 3.9200000000001 3.9200000000000 -3.9200000000000 8.00 8.00
62 Pt 3.9200000000001 3.9200000000000 -0.0000000000000 8.00 8.00
63 Pt 3.9200000000001 3.9200000000000 3.9200000000000 8.00 8.00
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
#<Atoms.UnitVectors
# 10.0 0.0 0.0
# 0.0 10.0 0.0
# 0.0 0.0 10.0
#Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.010 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 2.0e-5 # default=1.0e-4 (Hartree/bohr)
|
