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[lammps-users] Al2O3 data file using Vashishta potential
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[lammps-users] Al2O3 data file using Vashishta potential


From: Zeeshan Ahmed <zeeshan.ahmed@...5589...>
Date: Sat, 15 Jul 2017 19:13:05 +0530

Dear All,

I have built the lammps file using topo tools. But using topo tools I was unable to generate bonds and angles for Al2O3. It gives me the position only. But in the Vashishta potential for Al2O3, there are details of the charge, bond angle , equilibrium bond distance etc. So, do I have to specify again the charge, angle, and bond in the lammps data file? Please see the generated LAMMPS data file of Al2O3.

LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 on Sat Jul 15 18:53:48 IST 2017

 7500 atoms
 0 bonds
 0 angles
 0 dihedrals
 0 impropers
 2 atom types
 0 bond types
 0 angle types
 0 dihedral types
 0 improper types
 -19.660899 20.389100  xlo xhi
 -19.999701 20.000299  ylo yhi
 -20.000000 20.000000  zlo zhi

# Pair Coeffs
#
# 1  Al
# 2  O

 Masses

 1 26.981539 # Al
 2 15.999400 # O

 Atoms

1 1 1 1.523700 -18.690401 -18.000200 -16.674999 # Al UNK
2 1 2 -1.015800 -17.234400 -18.000200 -18.000000 # O UNK
3 1 1 1.523700 -18.690401 -18.000200 -19.325001 # Al UNK
4 1 2 -1.015800 -19.417400 -16.739201 -18.000000 # O UNK
5 1 2 -1.015800 -19.417400 -19.260201 -18.000000 # O UNK
6 1 1 1.523700 -18.690401 -18.000200 -12.675000 # Al UNK
7 1 2 -1.015800 -17.234400 -18.000200 -14.000000 # O UNK
8 1 1 1.523700 -18.690401 -18.000200 -15.325000 # Al UNK
9 1 2 -1.015800 -19.417400 -16.739201 -14.000000 # O UNK
10 1 2 -1.015800 -19.417400 -19.260201 -14.000000 # O UNK
11 1 1 1.523700 -18.690401 -18.000200 -8.675000 # Al UNK
12 1 2 -1.015800 -17.234400 -18.000200 -10.000000 # O UNK
13 1 1 1.523700 -18.690401 -18.000200 -11.325000 # Al UNK
14 1 2 -1.015800 -19.417400 -16.739201 -10.000000 # O UNK
15 1 2 -1.015800 -19.417400 -19.260201 -10.000000 # O UNK
16 1 1 1.523700 -18.690401 -18.000200 -4.675000 # Al UNK
17 1 2 -1.015800 -17.234400 -18.000200 -6.000000 # O UNK
18 1 1 1.523700 -18.690401 -18.000200 -7.325000 # Al UNK
19 1 2 -1.015800 -19.417400 -16.739201 -6.000000 # O UNK
20 1 2 -1.015800 -19.417400 -19.260201 -6.000000 # O UNK
21 1 1 1.523700 -18.690401 -18.000200 -0.675000 # Al UNK
22 1 2 -1.015800 -17.234400 -18.000200 -2.000000 # O UNK
23 1 1 1.523700 -18.690401 -18.000200 -3.325000 # Al UNK
24 1 2 -1.015800 -19.417400 -16.739201 -2.000000 # O UNK
25 1 2 -1.015800 -19.417400 -19.260201 -2.000000 # O UNK
26 1 1 1.523700 -18.690401 -18.000200 3.325000 # Al UNK
27 1 2 -1.015800 -17.234400 -18.000200 2.000000 # O UNK
28 1 1 1.523700 -18.690401 -18.000200 0.675000 # Al UNK
29 1 2 -1.015800 -19.417400 -16.739201 2.000000 # O UNK
30 1 2 -1.015800 -19.417400 -19.260201 2.000000 # O UNK
31 1 1 1.523700 -18.690401 -18.000200 7.325000 # Al UNK
32 1 2 -1.015800 -17.234400 -18.000200 6.000000 # O UNK
33 1 1 1.523700 -18.690401 -18.000200 4.675000 # Al UNK
34 1 2 -1.015800 -19.417400 -16.739201 6.000000 # O UNK
35 1 2 -1.015800 -19.417400 -19.260201 6.000000 # O UNK
36 1 1 1.523700 -18.690401 -18.000200 11.325000 # Al UNK
37 1 2 -1.015800 -17.234400 -18.000200 10.000000 # O UNK
38 1 1 1.523700 -18.690401 -18.000200 8.675000 # Al UNK
39 1 2 -1.015800 -19.417400 -16.739201 10.000000 # O UNK
40 1 2 -1.015800 -19.417400 -19.260201 10.000000 # O UNK
41 1 1 1.523700 -18.690401 -18.000200 15.325000 # Al UNK
42 1 2 -1.015800 -17.234400 -18.000200 14.000000 # O UNK
43 1 1 1.523700 -18.690401 -18.000200 12.675000 # Al UNK
44 1 2 -1.015800 -19.417400 -16.739201 14.000000 # O UNK
45 1 2 -1.015800 -19.417400 -19.260201 14.000000 # O UNK
46 1 1 1.523700 -18.690401 -18.000200 19.325001 # Al UNK
47 1 2 -1.015800 -17.234400 -18.000200 18.000000 # O UNK
48 1 1 1.523700 -18.690401 -18.000200 16.674999 # Al UNK
49 1 2 -1.015800 -19.417400 -16.739201 18.000000 # O UNK
50 1 2 -1.015800 -19.417400 -19.260201 18.000000 # O UNK
51 1 1 1.523700 -18.690401 -14.000200 -16.674999 # Al UNK
52 1 2 -1.015800 -17.234400 -14.000200 -18.000000 # O UNK
53 1 1 1.523700 -18.690401 -14.000200 -19.325001 # Al UNK
54 1 2 -1.015800 -19.417400 -12.739200 -18.000000 # O UNK
55 1 2 -1.015800 -19.417400 -15.260200 -18.000000 # O UNK
56 1 1 1.523700 -18.690401 -14.000200 -12.675000 # Al UNK
57 1 2 -1.015800 -17.234400 -14.000200 -14.000000 # O UNK
58 1 1 1.523700 -18.690401 -14.000200 -15.325000 # Al UNK
59 1 2 -1.015800 -19.417400 -12.739200 -14.000000 # O UNK
60 1 2 -1.015800 -19.417400 -15.260200 -14.000000 # O UNK
61 1 1 1.523700 -18.690401 -14.000200 -8.675000 # Al UNK
62 1 2 -1.015800 -17.234400 -14.000200 -10.000000 # O UNK
63 1 1 1.523700 -18.690401 -14.000200 -11.325000 # Al UNK
64 1 2 -1.015800 -19.417400 -12.739200 -10.000000 # O UNK
65 1 2 -1.015800 -19.417400 -15.260200 -10.000000 # O UNK
66 1 1 1.523700 -18.690401 -14.000200 -4.675000 # Al UNK
67 1 2 -1.015800 -17.234400 -14.000200 -6.000000 # O UNK
68 1 1 1.523700 -18.690401 -14.000200 -7.325000 # Al UNK
69 1 2 -1.015800 -19.417400 -12.739200 -6.000000 # O UNK
70 1 2 -1.015800 -19.417400 -15.260200 -6.000000 # O UNK
71 1 1 1.523700 -18.690401 -14.000200 -0.675000 # Al UNK
72 1 2 -1.015800 -17.234400 -14.000200 -2.000000 # O UNK
73 1 1 1.523700 -18.690401 -14.000200 -3.325000 # Al UNK
74 1 2 -1.015800 -19.417400 -12.739200 -2.000000 # O UNK
75 1 2 -1.015800 -19.417400 -15.260200 -2.000000 # O UNK
76 1 1 1.523700 -18.690401 -14.000200 3.325000 # Al UNK
77 1 2 -1.015800 -17.234400 -14.000200 2.000000 # O UNK
78 1 1 1.523700 -18.690401 -14.000200 0.675000 # Al UNK
79 1 2 -1.015800 -19.417400 -12.739200 2.000000 # O UNK
80 1 2 -1.015800 -19.417400 -15.260200 2.000000 # O UNK
81 1 1 1.523700 -18.690401 -14.000200 7.325000 # Al UNK
82 1 2 -1.015800 -17.234400 -14.000200 6.000000 # O UNK
83 1 1 1.523700 -18.690401 -14.000200 4.675000 # Al UNK
84 1 2 -1.015800 -19.417400 -12.739200 6.000000 # O UNK
85 1 2 -1.015800 -19.417400 -15.260200 6.000000 # O UNK
86 1 1 1.523700 -18.690401 -14.000200 11.325000 # Al UNK
87 1 2 -1.015800 -17.234400 -14.000200 10.000000 # O UNK
88 1 1 1.523700 -18.690401 -14.000200 8.675000 # Al UNK
89 1 2 -1.015800 -19.417400 -12.739200 10.000000 # O UNK
90 1 2 -1.015800 -19.417400 -15.260200 10.000000 # O UNK
91 1 1 1.523700 -18.690401 -14.000200 15.325000 # Al UNK
92 1 2 -1.015800 -17.234400 -14.000200 14.000000 # O UNK
93 1 1 1.523700 -18.690401 -14.000200 12.675000 # Al UNK
94 1 2 -1.015800 -19.417400 -12.739200 14.000000 # O UNK
95 1 2 -1.015800 -19.417400 -15.260200 14.000000 # O UNK
96 1 1 1.523700 -18.690401 -14.000200 19.325001 # Al UNK
97 1 2 -1.015800 -17.234400 -14.000200 18.000000 # O UNK
98 1 1 1.523700 -18.690401 -14.000200 16.674999 # Al UNK
99 1 2 -1.015800 -19.417400 -12.739200 18.000000 # O UNK
100 1 2 -1.015800 -19.417400 -15.260200 18.000000 # O UNK
101 1 1 1.523700 -18.690401 -10.000200 -16.674999 # Al UNK
102 1 2 -1.015800 -17.234400 -10.000200 -18.000000 # O UNK
103 1 1 1.523700 -18.690401 -10.000200 -19.325001 # Al UNK
104 1 2 -1.015800 -19.417400 -8.739200 -18.000000 # O UNK
105 1 2 -1.015800 -19.417400 -11.260200 -18.000000 # O UNK
106 1 1 1.523700 -18.690401 -10.000200 -12.675000 # Al UNK
107 1 2 -1.015800 -17.234400 -10.000200 -14.000000 # O UNK
108 1 1 1.523700 -18.690401 -10.000200 -15.325000 # Al UNK
109 1 2 -1.015800 -19.417400 -8.739200 -14.000000 # O UNK
110 1 2 -1.015800 -19.417400 -11.260200 -14.000000 # O UNK
111 1 1 1.523700 -18.690401 -10.000200 -8.675000 # Al UNK
112 1 2 -1.015800 -17.234400 -10.000200 -10.000000 # O UNK
113 1 1 1.523700 -18.690401 -10.000200 -11.325000 # Al UNK
114 1 2 -1.015800 -19.417400 -8.739200 -10.000000 # O UNK
115 1 2 -1.015800 -19.417400 -11.260200 -10.000000 # O UNK
116 1 1 1.523700 -18.690401 -10.000200 -4.675000 # Al UNK
117 1 2 -1.015800 -17.234400 -10.000200 -6.000000 # O UNK
118 1 1 1.523700 -18.690401 -10.000200 -7.325000 # Al UNK
119 1 2 -1.015800 -19.417400 -8.739200 -6.000000 # O UNK
120 1 2 -1.015800 -19.417400 -11.260200 -6.000000 # O UNK
121 1 1 1.523700 -18.690401 -10.000200 -0.675000 # Al UNK
122 1 2 -1.015800 -17.234400 -10.000200 -2.000000 # O UNK
123 1 1 1.523700 -18.690401 -10.000200 -3.325000 # Al UNK
124 1 2 -1.015800 -19.417400 -8.739200 -2.000000 # O UNK
125 1 2 -1.015800 -19.417400 -11.260200 -2.000000 # O UNK
126 1 1 1.523700 -18.690401 -10.000200 3.325000 # Al UNK
127 1 2 -1.015800 -17.234400 -10.000200 2.000000 # O UNK
128 1 1 1.523700 -18.690401 -10.000200 0.675000 # Al UNK
129 1 2 -1.015800 -19.417400 -8.739200 2.000000 # O UNK
130 1 2 -1.015800 -19.417400 -11.260200 2.000000 # O UNK
131 1 1 1.523700 -18.690401 -10.000200 7.325000 # Al UNK
132 1 2 -1.015800 -17.234400 -10.000200 6.000000 # O UNK
133 1 1 1.523700 -18.690401 -10.000200 4.675000 # Al UNK
134 1 2 -1.015800 -19.417400 -8.739200 6.000000 # O UNK
135 1 2 -1.015800 -19.417400 -11.260200 6.000000 # O UNK
136 1 1 1.523700 -18.690401 -10.000200 11.325000 # Al UNK
137 1 2 -1.015800 -17.234400 -10.000200 10.000000 # O UNK
138 1 1 1.523700 -18.690401 -10.000200 8.675000 # Al UNK
139 1 2 -1.015800 -19.417400 -8.739200 10.000000 # O UNK
140 1 2 -1.015800 -19.417400 -11.260200 10.000000 # O UNK
141 1 1 1.523700 -18.690401 -10.000200 15.325000 # Al UNK
142 1 2 -1.015800 -17.234400 -10.000200 14.000000 # O UNK
143 1 1 1.523700 -18.690401 -10.000200 12.675000 # Al UNK
144 1 2 -1.015800 -19.417400 -8.739200 14.000000 # O UNK
145 1 2 -1.015800 -19.417400 -11.260200 14.000000 # O UNK
146 1 1 1.523700 -18.690401 -10.000200 19.325001 # Al UNK
147 1 2 -1.015800 -17.234400 -10.000200 18.000000 # O UNK
148 1 1 1.523700 -18.690401 -10.000200 16.674999 # Al UNK
149 1 2 -1.015800 -19.417400 -8.739200 18.000000 # O UNK
150 1 2 -1.015800 -19.417400 -11.260200 18.000000 # O UNK
151 1 1 1.523700 -18.690401 -6.000200 -16.674999 # Al UNK
152 1 2 -1.015800 -17.234400 -6.000200 -18.000000 # O UNK
153 1 1 1.523700 -18.690401 -6.000200 -19.325001 # Al UNK
154 1 2 -1.015800 -19.417400 -4.739200 -18.000000 # O UNK
155 1 2 -1.015800 -19.417400 -7.260200 -18.000000 # O UNK
156 1 1 1.523700 -18.690401 -6.000200 -12.675000 # Al UNK
157 1 2 -1.015800 -17.234400 -6.000200 -14.000000 # O UNK
158 1 1 1.523700 -18.690401 -6.000200 -15.325000 # Al UNK
159 1 2 -1.015800 -19.417400 -4.739200 -14.000000 # O UNK
160 1 2 -1.015800 -19.417400 -7.260200 -14.000000 # O UNK
161 1 1 1.523700 -18.690401 -6.000200 -8.675000 # Al UNK
162 1 2 -1.015800 -17.234400 -6.000200 -10.000000 # O UNK
163 1 1 1.523700 -18.690401 -6.000200 -11.325000 # Al UNK
164 1 2 -1.015800 -19.417400 -4.739200 -10.000000 # O UNK
165 1 2 -1.015800 -19.417400 -7.260200 -10.000000 # O UNK
166 1 1 1.523700 -18.690401 -6.000200 -4.675000 # Al UNK
167 1 2 -1.015800 -17.234400 -6.000200 -6.000000 # O UNK
168 1 1 1.523700 -18.690401 -6.000200 -7.325000 # Al UNK
169 1 2 -1.015800 -19.417400 -4.739200 -6.000000 # O UNK
170 1 2 -1.015800 -19.417400 -7.260200 -6.000000 # O UNK
171 1 1 1.523700 -18.690401 -6.000200 -0.675000 # Al UNK
172 1 2 -1.015800 -17.234400 -6.000200 -2.000000 # O UNK
173 1 1 1.523700 -18.690401 -6.000200 -3.325000 # Al UNK
174 1 2 -1.015800 -19.417400 -4.739200 -2.000000 # O UNK
175 1 2 -1.015800 -19.417400 -7.260200 -2.000000 # O UNK
176 1 1 1.523700 -18.690401 -6.000200 3.325000 # Al UNK
177 1 2 -1.015800 -17.234400 -6.000200 2.000000 # O UNK
178 1 1 1.523700 -18.690401 -6.000200 0.675000 # Al UNK
179 1 2 -1.015800 -19.417400 -4.739200 2.000000 # O UNK
180 1 2 -1.015800 -19.417400 -7.260200 2.000000 # O UNK
181 1 1 1.523700 -18.690401 -6.000200 7.325000 # Al UNK
182 1 2 -1.015800 -17.234400 -6.000200 6.000000 # O UNK
183 1 1 1.523700 -18.690401 -6.000200 4.675000 # Al UNK
184 1 2 -1.015800 -19.417400 -4.739200 6.000000 # O UNK
185 1 2 -1.015800 -19.417400 -7.260200 6.000000 # O UNK
186 1 1 1.523700 -18.690401 -6.000200 11.325000 # Al UNK
187 1 2 -1.015800 -17.234400 -6.000200 10.000000 # O UNK
188 1 1 1.523700 -18.690401 -6.000200 8.675000 # Al UNK
189 1 2 -1.015800 -19.417400 -4.739200 10.000000 # O UNK
190 1 2 -1.015800 -19.417400 -7.260200 10.000000 # O UNK
191 1 1 1.523700 -18.690401 -6.000200 15.325000 # Al UNK
192 1 2 -1.015800 -17.234400 -6.000200 14.000000 # O UNK
193 1 1 1.523700 -18.690401 -6.000200 12.675000 # Al UNK
194 1 2 -1.015800 -19.417400 -4.739200 14.000000 # O UNK
195 1 2 -1.015800 -19.417400 -7.260200 14.000000 # O UNK
196 1 1 1.523700 -18.690401 -6.000200 19.325001 # Al UNK
197 1 2 -1.015800 -17.234400 -6.000200 18.000000 # O UNK
198 1 1 1.523700 -18.690401 -6.000200 16.674999 # Al UNK
199 1 2 -1.015800 -19.417400 -4.739200 18.000000 # O UNK
200 1 2 -1.015800 -19.417400 -7.260200 18.000000 # O UNK
201 1 1 1.523700 -18.690401 -2.000200 -16.674999 # Al UNK
202 1 2 -1.015800 -17.234400 -2.000200 -18.000000 # O UNK
203 1 1 1.523700 -18.690401 -2.000200 -19.325001 # Al UNK
204 1 2 -1.015800 -19.417400 -0.739200 -18.000000 # O UNK
205 1 2 -1.015800 -19.417400 -3.260200 -18.000000 # O UNK
206 1 1 1.523700 -18.690401 -2.000200 -12.675000 # Al UNK
207 1 2 -1.015800 -17.234400 -2.000200 -14.000000 # O UNK
208 1 1 1.523700 -18.690401 -2.000200 -15.325000 # Al UNK
209 1 2 -1.015800 -19.417400 -0.739200 -14.000000 # O UNK
210 1 2 -1.015800 -19.417400 -3.260200 -14.000000 # O UNK
211 1 1 1.523700 -18.690401 -2.000200 -8.675000 # Al UNK
212 1 2 -1.015800 -17.234400 -2.000200 -10.000000 # O UNK
213 1 1 1.523700 -18.690401 -2.000200 -11.325000 # Al UNK
214 1 2 -1.015800 -19.417400 -0.739200 -10.000000 # O UNK
215 1 2 -1.015800 -19.417400 -3.260200 -10.000000 # O UNK
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Regards,
Zeeshan Ahmed
PhD Student (Mechanical Engineering)