-
Notifications
You must be signed in to change notification settings - Fork 836
/
example21.gout
245 lines (178 loc) · 11.7 KB
/
example21.gout
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
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
********************************************************************************
* GENERAL UTILITY LATTICE PROGRAM *
* Julian Gale *
* Nanochemistry Research Institute *
* Department of Chemistry *
* Curtin University, Western Australia *
********************************************************************************
* Version = 4.0.3 * Last modified = 20th April 2012 *
********************************************************************************
* optimise - perform optimisation run *
* conv - constant volume calculation *
* qok - running with non charge neutral cell is OK *
********************************************************************************
* Example of defect impurity calc : Li substituted into MgO *
* Neutralising charge background *
********************************************************************************
Job Started at 17:15.50 18th April 2013
Number of CPUs = 1
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 *
********************************************************************************
Formula = LiMg3O4
Number of irreducible atoms/shells = 12
Total number atoms/shells = 12
Dimensionality = 3 : Bulk
Charge on solid = -1.00 =>neutralising background added
Cartesian lattice vectors (Angstroms) :
4.212000 0.000000 0.000000
0.000000 4.212000 0.000000
0.000000 0.000000 4.212000
Cell parameters (Angstroms/Degrees):
a = 4.2120 alpha = 90.0000
b = 4.2120 beta = 90.0000
c = 4.2120 gamma = 90.0000
Initial cell volume = 74.724856 Angs**3
Temperature of configuration = 0.000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 Li c 0.000000 0.000000 0.000000 1.00000 1.000000
2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000
3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000
4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000
5 O c 0.500000 * 0.500000 * 0.500000 * 0.86902 1.000000
6 O c 0.500000 * 0.000000 * 0.000000 * 0.86902 1.000000
7 O c 0.000000 * 0.500000 * 0.000000 * 0.86902 1.000000
8 O c 0.000000 * 0.000000 * 0.500000 * 0.86902 1.000000
9 O s 0.500000 * 0.500000 * 0.500000 * -2.86902 1.000000
10 O s 0.500000 * 0.000000 * 0.000000 * -2.86902 1.000000
11 O s 0.000000 * 0.500000 * 0.000000 * -2.86902 1.000000
12 O s 0.000000 * 0.000000 * 0.500000 * -2.86902 1.000000
--------------------------------------------------------------------------------
********************************************************************************
* General input information *
********************************************************************************
Species output for all configurations :
--------------------------------------------------------------------------------
Species Type Atomic Atomic Charge Radii (Angs) Library
Number Mass (e) Cova Ionic VDW Symbol
--------------------------------------------------------------------------------
Li Core 3 6.94 1.000000 0.680 0.000 1.800
Mg Core 12 24.31 2.000000 1.100 0.000 1.640
O Core 8 16.00 0.869020 0.730 0.000 1.360
O Shell 8 0.00 -2.869020 0.730 0.000 1.360
--------------------------------------------------------------------------------
Lattice summation method = Ewald (3-D)
= Parry (2-D)
= Saunders et al (1-D)
Accuracy factor for lattice sums = 12.000
Time limit = Infinity
Maximum range for interatomic potentials = 100000.000000 Angstroms
General interatomic potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
Mg c O s Buckingham 0.128E+04 0.300 0.00 0.00 0.000 8.000
Li c O s Buckingham 816. 0.261 0.00 0.00 0.000 8.000
O s O s Buckingham 0.128E+04 0.300 27.9 0.00 0.000 10.000
O c O s Spring (c-s) 74.9 0.00 0.00 0.00 0.000 0.600
--------------------------------------------------------------------------------
********************************************************************************
* Output for configuration 1 *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 22.67289469 eV
Monopole - monopole (real) = -50.15624461 eV
Monopole - monopole (recip)= -120.84945668 eV
Monopole - monopole (total)= -171.00570129 eV
Neutralising energy = -1.12972647 eV
--------------------------------------------------------------------------------
Total lattice energy = -149.46253307 eV
--------------------------------------------------------------------------------
Total lattice energy = -14420.8497 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Number of variables = 33
Maximum number of calculations = 1000
Maximum Hessian update interval = 10
Maximum step size = 1.000000000
Maximum parameter tolerance = 0.000010000
Maximum function tolerance = 0.000010000
Maximum gradient tolerance = 0.001000000
Maximum gradient component = 0.010000000
Symmetry not applied to optimisation
Newton-Raphson optimiser to be used
BFGS hessian update to be used
Start of bulk optimisation :
Cycle: 0 Energy: -149.462533 Gnorm: 0.000000 CPU: 0.009
**** Optimisation achieved ****
Final energy = -149.46253307 eV
Final Gnorm = 0.00000000
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 22.67289469 eV
Monopole - monopole (real) = -50.15624461 eV
Monopole - monopole (recip)= -120.84945668 eV
Monopole - monopole (total)= -171.00570129 eV
Neutralising energy = -1.12972647 eV
--------------------------------------------------------------------------------
Total lattice energy = -149.46253307 eV
--------------------------------------------------------------------------------
Total lattice energy = -14420.8497 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Final fractional coordinates of atoms :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (Frac) (Frac) (Frac) (Angs)
--------------------------------------------------------------------------------
1 Li c 0.000000 0.000000 0.000000 0.000000
2 Mg c 0.000000 0.500000 0.500000 0.000000
3 Mg c 0.500000 0.000000 0.500000 0.000000
4 Mg c 0.500000 0.500000 0.000000 0.000000
5 O c 0.500000 0.500000 0.500000 0.000000
6 O c 0.500000 0.000000 0.000000 0.000000
7 O c 0.000000 0.500000 0.000000 0.000000
8 O c 0.000000 0.000000 0.500000 0.000000
9 O s 0.500000 0.500000 0.500000 0.000000
10 O s 0.500000 0.000000 0.000000 0.000000
11 O s 0.000000 0.500000 0.000000 0.000000
12 O s 0.000000 0.000000 0.500000 0.000000
--------------------------------------------------------------------------------
Final internal derivatives :
--------------------------------------------------------------------------------
No. Atomic a b c Radius
Label (eV) (eV) (eV) (eV/Angs)
--------------------------------------------------------------------------------
1 Li c 0.000000 0.000000 0.000000 0.000000
2 Mg c -0.000000 0.000000 0.000000 0.000000
3 Mg c 0.000000 -0.000000 0.000000 0.000000
4 Mg c 0.000000 0.000000 -0.000000 0.000000
5 O c -0.000000 -0.000000 0.000000 0.000000
6 O c -0.000000 0.000000 -0.000000 0.000000
7 O c 0.000000 -0.000000 -0.000000 0.000000
8 O c 0.000000 0.000000 0.000000 0.000000
9 O s 0.000000 0.000000 0.000000 0.000000
10 O s -0.000000 -0.000000 -0.000000 0.000000
11 O s 0.000000 -0.000000 -0.000000 0.000000
12 O s 0.000000 -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------
Maximum abs 0.000000 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------
Time to end of optimisation = 0.0104 seconds
Peak dynamic memory used = 0.51 MB
Timing analysis for GULP :
--------------------------------------------------------------------------------
Task / Subroutine Time (Seconds)
--------------------------------------------------------------------------------
Calculation of reciprocal space energy and derivatives 0.0010
Calculation of real space energy and derivatives 0.0031
--------------------------------------------------------------------------------
Total CPU time 0.0104
--------------------------------------------------------------------------------
Job Finished at 17:15.50 18th April 2013