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|
#
# BCC cell including 1000 iron atoms
#
System.CurrrentDirectory ./ # default=./
System.Name Fe1000
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s2p2d1 Fe_PBE13S
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 1000
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Fe 0.000000000000 0.000000000000 0.000000000000 8.0 6.0
2 Fe 1.435000000000 1.435000000000 1.435000000000 8.0 6.0
3 Fe 0.000000000000 0.000000000000 2.870000000000 8.0 6.0
4 Fe 1.435000000000 1.435000000000 4.305000000000 8.0 6.0
5 Fe 0.000000000000 0.000000000000 5.740000000000 8.0 6.0
6 Fe 1.435000000000 1.435000000000 7.175000000000 8.0 6.0
7 Fe 0.000000000000 0.000000000000 8.610000000000 8.0 6.0
8 Fe 1.435000000000 1.435000000000 10.045000000000 8.0 6.0
9 Fe 0.000000000000 0.000000000000 11.480000000000 8.0 6.0
10 Fe 1.435000000000 1.435000000000 12.915000000000 8.0 6.0
11 Fe 0.000000000000 0.000000000000 14.350000000000 8.0 6.0
12 Fe 1.435000000000 1.435000000000 15.785000000000 8.0 6.0
13 Fe 0.000000000000 0.000000000000 17.220000000000 8.0 6.0
14 Fe 1.435000000000 1.435000000000 18.655000000000 8.0 6.0
15 Fe 0.000000000000 0.000000000000 20.090000000000 8.0 6.0
16 Fe 1.435000000000 1.435000000000 21.525000000000 8.0 6.0
17 Fe 0.000000000000 0.000000000000 22.960000000000 8.0 6.0
18 Fe 1.435000000000 1.435000000000 24.395000000000 8.0 6.0
19 Fe 0.000000000000 0.000000000000 25.830000000000 8.0 6.0
20 Fe 1.435000000000 1.435000000000 27.265000000000 8.0 6.0
21 Fe 0.000000000000 2.870000000000 0.000000000000 8.0 6.0
22 Fe 1.435000000000 4.305000000000 1.435000000000 8.0 6.0
23 Fe 0.000000000000 2.870000000000 2.870000000000 8.0 6.0
24 Fe 1.435000000000 4.305000000000 4.305000000000 8.0 6.0
25 Fe 0.000000000000 2.870000000000 5.740000000000 8.0 6.0
26 Fe 1.435000000000 4.305000000000 7.175000000000 8.0 6.0
27 Fe 0.000000000000 2.870000000000 8.610000000000 8.0 6.0
28 Fe 1.435000000000 4.305000000000 10.045000000000 8.0 6.0
29 Fe 0.000000000000 2.870000000000 11.480000000000 8.0 6.0
30 Fe 1.435000000000 4.305000000000 12.915000000000 8.0 6.0
31 Fe 0.000000000000 2.870000000000 14.350000000000 8.0 6.0
32 Fe 1.435000000000 4.305000000000 15.785000000000 8.0 6.0
33 Fe 0.000000000000 2.870000000000 17.220000000000 8.0 6.0
34 Fe 1.435000000000 4.305000000000 18.655000000000 8.0 6.0
35 Fe 0.000000000000 2.870000000000 20.090000000000 8.0 6.0
36 Fe 1.435000000000 4.305000000000 21.525000000000 8.0 6.0
37 Fe 0.000000000000 2.870000000000 22.960000000000 8.0 6.0
38 Fe 1.435000000000 4.305000000000 24.395000000000 8.0 6.0
39 Fe 0.000000000000 2.870000000000 25.830000000000 8.0 6.0
40 Fe 1.435000000000 4.305000000000 27.265000000000 8.0 6.0
41 Fe 0.000000000000 5.740000000000 0.000000000000 8.0 6.0
42 Fe 1.435000000000 7.175000000000 1.435000000000 8.0 6.0
43 Fe 0.000000000000 5.740000000000 2.870000000000 8.0 6.0
44 Fe 1.435000000000 7.175000000000 4.305000000000 8.0 6.0
45 Fe 0.000000000000 5.740000000000 5.740000000000 8.0 6.0
46 Fe 1.435000000000 7.175000000000 7.175000000000 8.0 6.0
47 Fe 0.000000000000 5.740000000000 8.610000000000 8.0 6.0
48 Fe 1.435000000000 7.175000000000 10.045000000000 8.0 6.0
49 Fe 0.000000000000 5.740000000000 11.480000000000 8.0 6.0
50 Fe 1.435000000000 7.175000000000 12.915000000000 8.0 6.0
51 Fe 0.000000000000 5.740000000000 14.350000000000 8.0 6.0
52 Fe 1.435000000000 7.175000000000 15.785000000000 8.0 6.0
53 Fe 0.000000000000 5.740000000000 17.220000000000 8.0 6.0
54 Fe 1.435000000000 7.175000000000 18.655000000000 8.0 6.0
55 Fe 0.000000000000 5.740000000000 20.090000000000 8.0 6.0
56 Fe 1.435000000000 7.175000000000 21.525000000000 8.0 6.0
57 Fe 0.000000000000 5.740000000000 22.960000000000 8.0 6.0
58 Fe 1.435000000000 7.175000000000 24.395000000000 8.0 6.0
59 Fe 0.000000000000 5.740000000000 25.830000000000 8.0 6.0
60 Fe 1.435000000000 7.175000000000 27.265000000000 8.0 6.0
61 Fe 0.000000000000 8.610000000000 0.000000000000 8.0 6.0
62 Fe 1.435000000000 10.045000000000 1.435000000000 8.0 6.0
63 Fe 0.000000000000 8.610000000000 2.870000000000 8.0 6.0
64 Fe 1.435000000000 10.045000000000 4.305000000000 8.0 6.0
65 Fe 0.000000000000 8.610000000000 5.740000000000 8.0 6.0
66 Fe 1.435000000000 10.045000000000 7.175000000000 8.0 6.0
67 Fe 0.000000000000 8.610000000000 8.610000000000 8.0 6.0
68 Fe 1.435000000000 10.045000000000 10.045000000000 8.0 6.0
69 Fe 0.000000000000 8.610000000000 11.480000000000 8.0 6.0
70 Fe 1.435000000000 10.045000000000 12.915000000000 8.0 6.0
71 Fe 0.000000000000 8.610000000000 14.350000000000 8.0 6.0
72 Fe 1.435000000000 10.045000000000 15.785000000000 8.0 6.0
73 Fe 0.000000000000 8.610000000000 17.220000000000 8.0 6.0
74 Fe 1.435000000000 10.045000000000 18.655000000000 8.0 6.0
75 Fe 0.000000000000 8.610000000000 20.090000000000 8.0 6.0
76 Fe 1.435000000000 10.045000000000 21.525000000000 8.0 6.0
77 Fe 0.000000000000 8.610000000000 22.960000000000 8.0 6.0
78 Fe 1.435000000000 10.045000000000 24.395000000000 8.0 6.0
79 Fe 0.000000000000 8.610000000000 25.830000000000 8.0 6.0
80 Fe 1.435000000000 10.045000000000 27.265000000000 8.0 6.0
81 Fe 0.000000000000 11.480000000000 0.000000000000 8.0 6.0
82 Fe 1.435000000000 12.915000000000 1.435000000000 8.0 6.0
83 Fe 0.000000000000 11.480000000000 2.870000000000 8.0 6.0
84 Fe 1.435000000000 12.915000000000 4.305000000000 8.0 6.0
85 Fe 0.000000000000 11.480000000000 5.740000000000 8.0 6.0
86 Fe 1.435000000000 12.915000000000 7.175000000000 8.0 6.0
87 Fe 0.000000000000 11.480000000000 8.610000000000 8.0 6.0
88 Fe 1.435000000000 12.915000000000 10.045000000000 8.0 6.0
89 Fe 0.000000000000 11.480000000000 11.480000000000 8.0 6.0
90 Fe 1.435000000000 12.915000000000 12.915000000000 8.0 6.0
91 Fe 0.000000000000 11.480000000000 14.350000000000 8.0 6.0
92 Fe 1.435000000000 12.915000000000 15.785000000000 8.0 6.0
93 Fe 0.000000000000 11.480000000000 17.220000000000 8.0 6.0
94 Fe 1.435000000000 12.915000000000 18.655000000000 8.0 6.0
95 Fe 0.000000000000 11.480000000000 20.090000000000 8.0 6.0
96 Fe 1.435000000000 12.915000000000 21.525000000000 8.0 6.0
97 Fe 0.000000000000 11.480000000000 22.960000000000 8.0 6.0
98 Fe 1.435000000000 12.915000000000 24.395000000000 8.0 6.0
99 Fe 0.000000000000 11.480000000000 25.830000000000 8.0 6.0
100 Fe 1.435000000000 12.915000000000 27.265000000000 8.0 6.0
101 Fe 0.000000000000 14.350000000000 0.000000000000 8.0 6.0
102 Fe 1.435000000000 15.785000000000 1.435000000000 8.0 6.0
103 Fe 0.000000000000 14.350000000000 2.870000000000 8.0 6.0
104 Fe 1.435000000000 15.785000000000 4.305000000000 8.0 6.0
105 Fe 0.000000000000 14.350000000000 5.740000000000 8.0 6.0
106 Fe 1.435000000000 15.785000000000 7.175000000000 8.0 6.0
107 Fe 0.000000000000 14.350000000000 8.610000000000 8.0 6.0
108 Fe 1.435000000000 15.785000000000 10.045000000000 8.0 6.0
109 Fe 0.000000000000 14.350000000000 11.480000000000 8.0 6.0
110 Fe 1.435000000000 15.785000000000 12.915000000000 8.0 6.0
111 Fe 0.000000000000 14.350000000000 14.350000000000 8.0 6.0
112 Fe 1.435000000000 15.785000000000 15.785000000000 8.0 6.0
113 Fe 0.000000000000 14.350000000000 17.220000000000 8.0 6.0
114 Fe 1.435000000000 15.785000000000 18.655000000000 8.0 6.0
115 Fe 0.000000000000 14.350000000000 20.090000000000 8.0 6.0
116 Fe 1.435000000000 15.785000000000 21.525000000000 8.0 6.0
117 Fe 0.000000000000 14.350000000000 22.960000000000 8.0 6.0
118 Fe 1.435000000000 15.785000000000 24.395000000000 8.0 6.0
119 Fe 0.000000000000 14.350000000000 25.830000000000 8.0 6.0
120 Fe 1.435000000000 15.785000000000 27.265000000000 8.0 6.0
121 Fe 0.000000000000 17.220000000000 0.000000000000 8.0 6.0
122 Fe 1.435000000000 18.655000000000 1.435000000000 8.0 6.0
123 Fe 0.000000000000 17.220000000000 2.870000000000 8.0 6.0
124 Fe 1.435000000000 18.655000000000 4.305000000000 8.0 6.0
125 Fe 0.000000000000 17.220000000000 5.740000000000 8.0 6.0
126 Fe 1.435000000000 18.655000000000 7.175000000000 8.0 6.0
127 Fe 0.000000000000 17.220000000000 8.610000000000 8.0 6.0
128 Fe 1.435000000000 18.655000000000 10.045000000000 8.0 6.0
129 Fe 0.000000000000 17.220000000000 11.480000000000 8.0 6.0
130 Fe 1.435000000000 18.655000000000 12.915000000000 8.0 6.0
131 Fe 0.000000000000 17.220000000000 14.350000000000 8.0 6.0
132 Fe 1.435000000000 18.655000000000 15.785000000000 8.0 6.0
133 Fe 0.000000000000 17.220000000000 17.220000000000 8.0 6.0
134 Fe 1.435000000000 18.655000000000 18.655000000000 8.0 6.0
135 Fe 0.000000000000 17.220000000000 20.090000000000 8.0 6.0
136 Fe 1.435000000000 18.655000000000 21.525000000000 8.0 6.0
137 Fe 0.000000000000 17.220000000000 22.960000000000 8.0 6.0
138 Fe 1.435000000000 18.655000000000 24.395000000000 8.0 6.0
139 Fe 0.000000000000 17.220000000000 25.830000000000 8.0 6.0
140 Fe 1.435000000000 18.655000000000 27.265000000000 8.0 6.0
141 Fe 0.000000000000 20.090000000000 0.000000000000 8.0 6.0
142 Fe 1.435000000000 21.525000000000 1.435000000000 8.0 6.0
143 Fe 0.000000000000 20.090000000000 2.870000000000 8.0 6.0
144 Fe 1.435000000000 21.525000000000 4.305000000000 8.0 6.0
145 Fe 0.000000000000 20.090000000000 5.740000000000 8.0 6.0
146 Fe 1.435000000000 21.525000000000 7.175000000000 8.0 6.0
147 Fe 0.000000000000 20.090000000000 8.610000000000 8.0 6.0
148 Fe 1.435000000000 21.525000000000 10.045000000000 8.0 6.0
149 Fe 0.000000000000 20.090000000000 11.480000000000 8.0 6.0
150 Fe 1.435000000000 21.525000000000 12.915000000000 8.0 6.0
151 Fe 0.000000000000 20.090000000000 14.350000000000 8.0 6.0
152 Fe 1.435000000000 21.525000000000 15.785000000000 8.0 6.0
153 Fe 0.000000000000 20.090000000000 17.220000000000 8.0 6.0
154 Fe 1.435000000000 21.525000000000 18.655000000000 8.0 6.0
155 Fe 0.000000000000 20.090000000000 20.090000000000 8.0 6.0
156 Fe 1.435000000000 21.525000000000 21.525000000000 8.0 6.0
157 Fe 0.000000000000 20.090000000000 22.960000000000 8.0 6.0
158 Fe 1.435000000000 21.525000000000 24.395000000000 8.0 6.0
159 Fe 0.000000000000 20.090000000000 25.830000000000 8.0 6.0
160 Fe 1.435000000000 21.525000000000 27.265000000000 8.0 6.0
161 Fe 0.000000000000 22.960000000000 0.000000000000 8.0 6.0
162 Fe 1.435000000000 24.395000000000 1.435000000000 8.0 6.0
163 Fe 0.000000000000 22.960000000000 2.870000000000 8.0 6.0
164 Fe 1.435000000000 24.395000000000 4.305000000000 8.0 6.0
165 Fe 0.000000000000 22.960000000000 5.740000000000 8.0 6.0
166 Fe 1.435000000000 24.395000000000 7.175000000000 8.0 6.0
167 Fe 0.000000000000 22.960000000000 8.610000000000 8.0 6.0
168 Fe 1.435000000000 24.395000000000 10.045000000000 8.0 6.0
169 Fe 0.000000000000 22.960000000000 11.480000000000 8.0 6.0
170 Fe 1.435000000000 24.395000000000 12.915000000000 8.0 6.0
171 Fe 0.000000000000 22.960000000000 14.350000000000 8.0 6.0
172 Fe 1.435000000000 24.395000000000 15.785000000000 8.0 6.0
173 Fe 0.000000000000 22.960000000000 17.220000000000 8.0 6.0
174 Fe 1.435000000000 24.395000000000 18.655000000000 8.0 6.0
175 Fe 0.000000000000 22.960000000000 20.090000000000 8.0 6.0
176 Fe 1.435000000000 24.395000000000 21.525000000000 8.0 6.0
177 Fe 0.000000000000 22.960000000000 22.960000000000 8.0 6.0
178 Fe 1.435000000000 24.395000000000 24.395000000000 8.0 6.0
179 Fe 0.000000000000 22.960000000000 25.830000000000 8.0 6.0
180 Fe 1.435000000000 24.395000000000 27.265000000000 8.0 6.0
181 Fe 0.000000000000 25.830000000000 0.000000000000 8.0 6.0
182 Fe 1.435000000000 27.265000000000 1.435000000000 8.0 6.0
183 Fe 0.000000000000 25.830000000000 2.870000000000 8.0 6.0
184 Fe 1.435000000000 27.265000000000 4.305000000000 8.0 6.0
185 Fe 0.000000000000 25.830000000000 5.740000000000 8.0 6.0
186 Fe 1.435000000000 27.265000000000 7.175000000000 8.0 6.0
187 Fe 0.000000000000 25.830000000000 8.610000000000 8.0 6.0
188 Fe 1.435000000000 27.265000000000 10.045000000000 8.0 6.0
189 Fe 0.000000000000 25.830000000000 11.480000000000 8.0 6.0
190 Fe 1.435000000000 27.265000000000 12.915000000000 8.0 6.0
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Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
14.350000000000 0.000000000000 0.000000000000
0.000000000000 28.700000000000 0.000000000000
0.000000000000 0.000000000000 28.700000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 900.0 # default=300 (K)
scf.energycutoff 180.0 # default=150 (Ry)
scf.ProExpn.VNA on # default=on
scf.maxIter 1000 # default=40
scf.EigenvalueSolver cluster # Recursion|Cluster|Band
scf.Kgrid 1 1 1 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Kerker.factor 30
scf.Init.Mixing.Weight 0.001 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 60 # default=5
scf.Mixing.StartPulay 50 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
|
