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
130
131
132
133
134
135
136
137
138
139
140
141
|
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name lead-r-8zgnr
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C5.0-s2p1 C_CA13
H H5.0-s2 H_CA13
Definition.of.Atomic.Species>
NEGF.output_hks true
NEGF.filename.hks lead-r-8zgnr.hks
#
# Atoms
#
Atoms.Number 36
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0.0000005 0.7140385 6.1011879 1.5000000 2.5000000
2 C 0.0000004 2.1457201 6.1013117 1.5000000 2.5000000
3 C -0.0000002 4.9766306 6.1012146 1.5000000 2.5000000
4 C 0.0000001 6.3942050 6.1013979 1.5000000 2.5000000
5 C 0.0000001 9.2258519 6.1013977 1.5000000 2.5000000
6 C 0.0000004 10.6434033 6.1012143 1.5000000 2.5000000
7 C -0.0000004 13.4742418 6.1013119 1.5000000 2.5000000
8 C -0.0000004 14.9059644 6.1011875 1.5000000 2.5000000
9 C 0.0000005 0.0361626 7.3212037 1.5000000 2.5000000
10 C 0.0000005 0.7140385 8.5411879 1.5000000 2.5000000
11 C 0.0000004 2.1457201 8.5413117 1.5000000 2.5000000
12 C 0.0000001 2.8501725 7.3213209 1.5000000 2.5000000
13 C -0.0000001 4.2700744 7.3212023 1.5000000 2.5000000
14 C -0.0000002 4.9766306 8.5412146 1.5000000 2.5000000
15 C 0.0000001 6.3942050 8.5413979 1.5000000 2.5000000
16 C 0.0000001 7.1014018 7.3214044 1.5000000 2.5000000
17 C -0.0000001 8.5186603 7.3214042 1.5000000 2.5000000
18 C 0.0000001 9.2258519 8.5413977 1.5000000 2.5000000
19 C 0.0000004 10.6434033 8.5412143 1.5000000 2.5000000
20 C 0.0000003 11.3499296 7.3212020 1.5000000 2.5000000
21 C -0.0000002 12.7697977 7.3213211 1.5000000 2.5000000
22 C -0.0000004 13.4742418 8.5413119 1.5000000 2.5000000
23 C -0.0000004 14.9059644 8.5411875 1.5000000 2.5000000
24 C -0.0000004 15.5838921 7.3212032 1.5000000 2.5000000
25 H 0.0000003 -1.0818549 7.3212134 0.5000000 0.5000000
26 H -0.0000005 16.7019089 7.3212129 0.5000000 0.5000000
27 C 0.0000005 0.0361626 9.7612037 1.5000000 2.5000000
28 C 0.0000001 2.8501725 9.7613209 1.5000000 2.5000000
29 C -0.0000001 4.2700744 9.7612023 1.5000000 2.5000000
30 C 0.0000001 7.1014018 9.7614044 1.5000000 2.5000000
31 C -0.0000001 8.5186603 9.7614042 1.5000000 2.5000000
32 C 0.0000003 11.3499296 9.7612020 1.5000000 2.5000000
33 C -0.0000002 12.7697977 9.7613211 1.5000000 2.5000000
34 C -0.0000004 15.5838921 9.7612032 1.5000000 2.5000000
35 H 0.0000003 -1.0818549 9.7612134 0.5000000 0.5000000
36 H -0.0000005 16.7019089 9.7612129 0.5000000 0.5000000
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 0.000 4.88
10.000 0.000 0.000
0.000 27.000 0.000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization on # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 120.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 201 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Kerker.factor 10.0 # default=1
scf.Init.Mixing.Weight 0.100 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.105 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 18 # default=3
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 5 # default=10
MD.maxIter 2000 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
<Band.KPath.UnitCell
0.000 0.000 4.88
10.000 0.000 0.000
0.000 27.000 0.000
Band.KPath.UnitCell>
Band.Nkpath 1
<Band.kpath
601 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3
DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01
|
