/usr/share/gdis/models/calcite_0-14_0.5000.got is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 | ********************************************************************************
* GENERAL UTILITY LATTICE PROGRAM *
* Julian Gale, Imperial College *
* Version 1.4 *
********************************************************************************
* single - perform a single point run *
* conv - constant volume calculation *
* molecule - molecule option activated, Coulomb subtract within molecule *
********************************************************************************
Job Started at 10:48.16 23rd April 2002
Number of CPUs = 1
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 : calcite_0-14_0.5000 *
********************************************************************************
Formula = Ca12O36C12
Number of irreducible atoms/shells = 96
Total number atoms/shells = 96
Dimensionality = 2 : Surface
Surface Cartesian vectors (Angstroms) :
4.980183 0.000000 0.000000
4.980185 -24.270660 0.000000
Surface cell parameters (Angstroms/Degrees):
a = 4.9802 alpha = 78.4042
b = 24.7763
Initial surface area = 120.872328 Angs**2
Initial surface dipole = -0.000014 e.Angs
Temperature of configuration = 0.0000 K
Mixed fractional/Cartesian coordinates of surface :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Angs) (e) (Frac)
--------------------------------------------------------------------------------
Region 1 :
--------------------------------------------------------------------------------
1 Ca c 0.166667 0.833333 -1.5168 2.000000 1.000000
2 O c 0.330679 0.916667 -1.5168 1.018487 1.000000
3 C c 0.583333 0.916667 -1.5168 1.343539 1.000000
4 O c 0.741574 0.884753 -2.2833 1.018487 1.000000
5 O c 0.677747 0.948580 -0.7504 1.018487 1.000000
6 Ca c 0.333333 0.666667 -1.5168 2.000000 1.000000
7 O c 0.988920 0.384753 -2.2833 1.018487 1.000000
8 C c 0.083333 0.416667 -1.5168 1.343539 1.000000
9 O c 0.925093 0.448580 -0.7504 1.018487 1.000000
10 O c 0.335987 0.416667 -1.5168 1.018487 1.000000
11 C c 0.750000 0.750000 -1.5168 1.343539 1.000000
12 O c 0.002654 0.750000 -1.5168 1.018487 1.000000
13 O c 0.655586 0.718086 -2.2833 1.018487 1.000000
14 O c 0.591759 0.781914 -0.7504 1.018487 1.000000
15 C c 0.916667 0.583333 -1.5168 1.343539 1.000000
16 O c 0.664013 0.583333 -1.5168 1.018487 1.000000
17 O c 0.074907 0.551420 -2.2833 1.018487 1.000000
18 O c 0.011080 0.615247 -0.7504 1.018487 1.000000
19 Ca c 0.666667 0.333333 -1.5168 2.000000 1.000000
20 Ca c 0.500000 0.500000 -1.5168 2.000000 1.000000
21 Ca c 0.833333 0.166667 -1.5168 2.000000 1.000000
22 C c 0.250000 0.250000 -1.5168 1.343539 1.000000
23 O c 0.997346 0.250000 -1.5168 1.018487 1.000000
24 O c 0.344413 0.281913 -0.7504 1.018487 1.000000
25 O c 0.408241 0.218086 -2.2833 1.018487 1.000000
26 C c 0.416667 0.083333 -1.5168 1.343539 1.000000
27 O c 0.669321 0.083333 -1.5168 1.018487 1.000000
28 O c 0.258426 0.115247 -0.7504 1.018487 1.000000
29 O c 0.322253 0.051420 -2.2833 1.018487 1.000000
30 Ca c 0.000000 0.000000 -1.5168 2.000000 1.000000
61 O s 0.330096 0.916667 -1.5168 -2.133000 1.000000
62 O s 0.741939 0.884679 -2.2851 -2.133000 1.000000
63 O s 0.677965 0.948654 -0.7486 -2.133000 1.000000
64 O s 0.988702 0.384679 -2.2851 -2.133000 1.000000
65 O s 0.924727 0.448654 -0.7486 -2.133000 1.000000
66 O s 0.336571 0.416667 -1.5168 -2.133000 1.000000
67 O s 0.003237 0.750000 -1.5168 -2.133000 1.000000
68 O s 0.655368 0.718013 -2.2851 -2.133000 1.000000
69 O s 0.591394 0.781987 -0.7486 -2.133000 1.000000
70 O s 0.663429 0.583333 -1.5168 -2.133000 1.000000
71 O s 0.075272 0.551346 -2.2851 -2.133000 1.000000
72 O s 0.011298 0.615321 -0.7486 -2.133000 1.000000
73 O s 0.996763 0.250000 -1.5168 -2.133000 1.000000
74 O s 0.344631 0.281987 -0.7486 -2.133000 1.000000
75 O s 0.408606 0.218013 -2.2851 -2.133000 1.000000
76 O s 0.669904 0.083333 -1.5168 -2.133000 1.000000
77 O s 0.258061 0.115321 -0.7486 -2.133000 1.000000
78 O s 0.322035 0.051346 -2.2851 -2.133000 1.000000
--------------------------------------------------------------------------------
Region 2 :
--------------------------------------------------------------------------------
31 C c 0.042980 0.957020 -4.5505 1.343539 1.000000
32 O c 0.295634 0.957020 -4.5505 1.018487 1.000000
33 O c 0.884739 0.988934 -3.7840 1.018487 1.000000
34 O c 0.948566 0.925107 -5.3170 1.018487 1.000000
35 O c 0.956992 0.790354 -4.5505 1.018487 1.000000
36 C c 0.209646 0.790354 -4.5505 1.343539 1.000000
37 O c 0.367887 0.758440 -5.3170 1.018487 1.000000
38 O c 0.304060 0.822267 -3.7840 1.018487 1.000000
39 Ca c 0.626313 0.873687 -4.5505 2.000000 1.000000
40 Ca c 0.792980 0.707020 -4.5505 2.000000 1.000000
41 C c 0.376313 0.623687 -4.5505 1.343539 1.000000
42 O c 0.628967 0.623687 -4.5505 1.018487 1.000000
43 O c 0.281900 0.591773 -5.3170 1.018487 1.000000
44 O c 0.218073 0.655600 -3.7840 1.018487 1.000000
45 C c 0.542980 0.457020 -4.5505 1.343539 1.000000
46 O c 0.290326 0.457020 -4.5505 1.018487 1.000000
47 O c 0.701220 0.425107 -5.3170 1.018487 1.000000
48 O c 0.637393 0.488934 -3.7840 1.018487 1.000000
49 Ca c 0.959647 0.540353 -4.5505 2.000000 1.000000
50 Ca c 0.292980 0.207020 -4.5505 2.000000 1.000000
51 O c 0.615233 0.258440 -5.3170 1.018487 1.000000
52 C c 0.709647 0.290353 -4.5505 1.343539 1.000000
53 O c 0.551406 0.322267 -3.7840 1.018487 1.000000
54 O c 0.962300 0.290353 -4.5505 1.018487 1.000000
55 Ca c 0.126313 0.373687 -4.5505 2.000000 1.000000
56 Ca c 0.459646 0.040354 -4.5505 2.000000 1.000000
57 C c 0.876313 0.123687 -4.5505 1.343539 1.000000
58 O c 0.623659 0.123687 -4.5505 1.018487 1.000000
59 O c 0.970727 0.155600 -3.7840 1.018487 1.000000
60 O c 0.034554 0.091773 -5.3170 1.018487 1.000000
79 O s 0.296217 0.957020 -4.5505 -2.133000 1.000000
80 O s 0.884374 0.989007 -3.7823 -2.133000 1.000000
81 O s 0.948348 0.925033 -5.3187 -2.133000 1.000000
82 O s 0.956409 0.790354 -4.5505 -2.133000 1.000000
83 O s 0.368252 0.758366 -5.3187 -2.133000 1.000000
84 O s 0.304278 0.822341 -3.7823 -2.133000 1.000000
85 O s 0.629551 0.623687 -4.5505 -2.133000 1.000000
86 O s 0.281682 0.591700 -5.3187 -2.133000 1.000000
87 O s 0.217707 0.655674 -3.7823 -2.133000 1.000000
88 O s 0.289742 0.457020 -4.5505 -2.133000 1.000000
89 O s 0.701586 0.425033 -5.3187 -2.133000 1.000000
90 O s 0.637611 0.489007 -3.7823 -2.133000 1.000000
91 O s 0.615015 0.258366 -5.3187 -2.133000 1.000000
92 O s 0.551040 0.322341 -3.7823 -2.133000 1.000000
93 O s 0.962884 0.290353 -4.5505 -2.133000 1.000000
94 O s 0.623076 0.123687 -4.5505 -2.133000 1.000000
95 O s 0.970945 0.155674 -3.7823 -2.133000 1.000000
96 O s 0.034919 0.091700 -5.3187 -2.133000 1.000000
--------------------------------------------------------------------------------
Growth Slice : Mixed fractional/Cartesian coordinates
--------------------------------------------------------------------------------
Label (Frac) (Frac) (Angs) (e) (Frac)
--------------------------------------------------------------------------------
1 Ca c 0.166667 0.833333 -1.5168 2.000000 1.000000
2 O c 0.330679 0.916667 -1.5168 1.018487 1.000000
3 C c 0.583333 0.916667 -1.5168 1.343539 1.000000
4 O c 0.741574 0.884753 -2.2833 1.018487 1.000000
5 O c 0.677747 0.948580 -0.7504 1.018487 1.000000
6 Ca c 0.333333 0.666667 -1.5168 2.000000 1.000000
7 O c 0.988920 0.384753 -2.2833 1.018487 1.000000
8 C c 0.083333 0.416667 -1.5168 1.343539 1.000000
9 O c 0.925093 0.448580 -0.7504 1.018487 1.000000
10 O c 0.335987 0.416667 -1.5168 1.018487 1.000000
11 C c 0.750000 0.750000 -1.5168 1.343539 1.000000
12 O c 0.002654 0.750000 -1.5168 1.018487 1.000000
13 O c 0.655586 0.718086 -2.2833 1.018487 1.000000
14 O c 0.591759 0.781914 -0.7504 1.018487 1.000000
15 C c 0.916667 0.583333 -1.5168 1.343539 1.000000
16 O c 0.664013 0.583333 -1.5168 1.018487 1.000000
17 O c 0.074907 0.551420 -2.2833 1.018487 1.000000
18 O c 0.011080 0.615247 -0.7504 1.018487 1.000000
19 Ca c 0.666667 0.333333 -1.5168 2.000000 1.000000
20 Ca c 0.500000 0.500000 -1.5168 2.000000 1.000000
21 Ca c 0.833333 0.166667 -1.5168 2.000000 1.000000
22 C c 0.250000 0.250000 -1.5168 1.343539 1.000000
23 O c 0.997346 0.250000 -1.5168 1.018487 1.000000
24 O c 0.344413 0.281913 -0.7504 1.018487 1.000000
25 O c 0.408241 0.218086 -2.2833 1.018487 1.000000
26 C c 0.416667 0.083333 -1.5168 1.343539 1.000000
27 O c 0.669321 0.083333 -1.5168 1.018487 1.000000
28 O c 0.258426 0.115247 -0.7504 1.018487 1.000000
29 O c 0.322253 0.051420 -2.2833 1.018487 1.000000
30 Ca c 0.000000 0.000000 -1.5168 2.000000 1.000000
61 O s 0.330096 0.916667 -1.5168 -2.133000 1.000000
62 O s 0.741939 0.884679 -2.2851 -2.133000 1.000000
63 O s 0.677965 0.948654 -0.7486 -2.133000 1.000000
64 O s 0.988702 0.384679 -2.2851 -2.133000 1.000000
65 O s 0.924727 0.448654 -0.7486 -2.133000 1.000000
66 O s 0.336571 0.416667 -1.5168 -2.133000 1.000000
67 O s 0.003237 0.750000 -1.5168 -2.133000 1.000000
68 O s 0.655368 0.718013 -2.2851 -2.133000 1.000000
69 O s 0.591394 0.781987 -0.7486 -2.133000 1.000000
70 O s 0.663429 0.583333 -1.5168 -2.133000 1.000000
71 O s 0.075272 0.551346 -2.2851 -2.133000 1.000000
72 O s 0.011298 0.615321 -0.7486 -2.133000 1.000000
73 O s 0.996763 0.250000 -1.5168 -2.133000 1.000000
74 O s 0.344631 0.281987 -0.7486 -2.133000 1.000000
75 O s 0.408606 0.218013 -2.2851 -2.133000 1.000000
76 O s 0.669904 0.083333 -1.5168 -2.133000 1.000000
77 O s 0.258061 0.115321 -0.7486 -2.133000 1.000000
78 O s 0.322035 0.051346 -2.2851 -2.133000 1.000000
--------------------------------------------------------------------------------
Molecule list generated from bondlengths :
Total number of molecules = 12
--------------------------------------------------------------------------------
Molecule No./: Atoms
Periodicity :
--------------------------------------------------------------------------------
1 0 : O c 2 C c 3 O c 4 O c 5 O s 61
: O s 62 O s 63
2 0 : O c 7 C c 8 O c 9 O c 10 O s 64
: O s 65 O s 66
3 0 : C c 11 O c 12 O c 13 O c 14 O s 67
: O s 68 O s 69
4 0 : C c 15 O c 16 O c 17 O c 18 O s 70
: O s 71 O s 72
5 0 : C c 22 O c 23 O c 24 O c 25 O s 73
: O s 74 O s 75
6 0 : C c 26 O c 27 O c 28 O c 29 O s 76
: O s 77 O s 78
7 0 : C c 31 O c 32 O c 33 O c 34 O s 79
: O s 80 O s 81
8 0 : O c 35 C c 36 O c 37 O c 38 O s 82
: O s 83 O s 84
9 0 : C c 41 O c 42 O c 43 O c 44 O s 85
: O s 86 O s 87
10 0 : C c 45 O c 46 O c 47 O c 48 O s 88
: O s 89 O s 90
11 0 : O c 51 C c 52 O c 53 O c 54 O s 91
: O s 92 O s 93
12 0 : C c 57 O c 58 O c 59 O c 60 O s 94
: O s 95 O s 96
--------------------------------------------------------------------------------
********************************************************************************
* General input information *
********************************************************************************
Species output for all configurations :
--------------------------------------------------------------------------------
Species Type Atomic Atomic Charge Radii (Angs) Library
Number Mass (e) Cova Ionic VDW Symbol
--------------------------------------------------------------------------------
Cd Core 48 112.41 2.0000 0.000 0.000 2.520
Mn Core 25 54.94 2.0000 0.000 0.000 2.010
Mg Core 12 24.31 2.0000 1.100 0.000 1.640
Zn Core 30 65.39 2.0000 0.000 0.000 2.160
Ni Core 28 58.69 2.0000 0.000 0.000 1.810
Co Core 27 58.93 2.0000 0.000 0.000 1.990
Fe Core 26 55.85 2.0000 0.000 0.000 2.000
Ca Core 20 40.08 2.0000 0.990 0.000 2.750
C Core 6 12.01 1.3435 0.770 0.000 1.530
O Core 8 16.00 1.0185 0.730 0.000 1.360
O Shell 8 0.00 -2.1330 0.730 0.000 1.360
--------------------------------------------------------------------------------
Accuracy factor for short range sums = 8.000
Time limit = Infinity
**** Warning - potential 1 is acting on the core of an ion with a shell ****
**** Warning - potential 11 is acting on the core of an ion with a shell ****
General interatomic potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
Ca c O s Buckingham 0.215E+04 0.289 .000 .000 0.000 10.000
Cd c O s Buckingham 0.433E+04 0.256 .000 .000 0.000 10.000
Mg c O s Buckingham 0.104E+04 0.289 .000 .000 0.000 10.000
Co c O s Buckingham 0.110E+04 0.286 .000 .000 0.000 10.000
Fe c O s Buckingham 0.215E+04 0.265 .000 .000 0.000 10.000
Mn c O s Buckingham 0.200E+04 0.273 .000 .000 0.000 10.000
Ni c O s Buckingham 0.163E+04 0.267 .000 .000 0.000 10.000
Zn c O s Buckingham 0.103E+04 0.289 .000 .000 0.000 10.000
O c O s Spring (c-s) 52.7 0.100E+05 .000 .000 0.000 0.600
--------------------------------------------------------------------------------
Intramolecular potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
O c O c Buckingham 0.403E+04 0.245 .000 .000 0.000 2.500
C c O c Morse 5.00 2.52 1.20 .000 0.000 1 Bond
--------------------------------------------------------------------------------
Intermolecular potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
O s O s Buckingham 0.647E+05 0.199 21.8 .000 0.000 15.000
--------------------------------------------------------------------------------
Intramolecular Three-body potentials :
Harmonic form:
--------------------------------------------------------------------------------
Atom Atom Atom Force Constants Theta Cutoffs
1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3
--------------------------------------------------------------------------------
C c O c O c 1.777 0.0000 0.0000 120.000 Bonded
--------------------------------------------------------------------------------
Intramolecular Four-body potentials :
Out of plane potentials:
--------------------------------------------------------------------------------
Atom Types Force cst Cutoffs
1 2 3 4 (eV) 1-2 1-3 2-3 1-4
--------------------------------------------------------------------------------
C c O c O c O c 8.8279 Bonded
--------------------------------------------------------------------------------
********************************************************************************
* Output for configuration 1 : calcite_0-14_0.5000 *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = -121.44487640 eV
Three-body potentials = 0.00000000 eV
Four-body potentials = 0.00000000 eV
Out of plane potentials = 0.00000000 eV
Monopole - monopole (real) = -24.90729868 eV
Monopole - monopole (recip)= -354.51933201 eV
Monopole - monopole (total)= -379.42663069 eV
--------------------------------------------------------------------------------
Total lattice energy = -500.87150708 eV
--------------------------------------------------------------------------------
Total lattice energy = -48326.4439 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Surface energy (region 1) = 0.7058 J/m**2
--------------------------------------------------------------------------------
Attachment energy = -10.74017266 eV
--------------------------------------------------------------------------------
Peak dynamic memory used = 0.48 MB
Timing analysis for Gulp :
--------------------------------------------------------------------------------
Task / Subroutine Time (Seconds)
--------------------------------------------------------------------------------
Calculation of reciprocal space energy and derivatives 0.0400
Calculation of real space energy and derivatives 0.1000
--------------------------------------------------------------------------------
Total CPU time 0.1900
--------------------------------------------------------------------------------
Dump file written as calcite_0-14_0.5000.res
Job Finished at 10:48.16 23rd April 2002
|