/usr/share/gdis/models/dummy.got is in gdis-data 0.90-5build1.
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 | ********************************************************************************
* 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 10:52.48 23rd April 2002
Number of CPUs = 1
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 : calcite_-10-4_0.0000 *
********************************************************************************
Formula = O144C48Ca48
Number of irreducible atoms/shells = 384
Total number atoms/shells = 384
Dimensionality = 2 : Surface
Surface Cartesian vectors (Angstroms) :
4.980183 0.000000 0.000000
4.980183 -24.270662 0.000000
Surface cell parameters (Angstroms/Degrees):
a = 4.9802 alpha = 78.4042
b = 24.7763
Initial surface area = 120.872338 Angs**2
Initial surface dipole = 0.000001 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 O c 0.862607 0.011066 -2.2672 1.018487 1.000000
2 C c 0.957020 0.042980 -3.0337 1.343539 1.000000
3 O c 0.798780 0.074893 -3.8001 1.018487 1.000000
4 O c 0.209674 0.042980 -3.0337 1.018487 1.000000
5 C c 0.790353 0.209646 -3.0337 1.343539 1.000000
6 O c 0.884767 0.241560 -3.8001 1.018487 1.000000
7 O c 0.948594 0.177733 -2.2672 1.018487 1.000000
8 O c 0.537699 0.209646 -3.0337 1.018487 1.000000
9 Ca c 0.914040 0.085960 -6.0673 2.000000 1.000000
10 Ca c 0.207020 0.292980 -3.0337 2.000000 1.000000
11 Ca c 0.373687 0.126313 -3.0337 2.000000 1.000000
12 C c 0.497374 0.002626 -6.0673 1.343539 1.000000
13 O c 0.591787 0.034540 -6.8338 1.018487 1.000000
14 O c 0.244720 0.002626 -6.0673 1.018487 1.000000
15 O c 0.655614 0.970713 -5.3009 1.018487 1.000000
16 O c 0.236294 0.137379 -5.3009 1.018487 1.000000
17 C c 0.330707 0.169293 -6.0673 1.343539 1.000000
18 O c 0.172466 0.201207 -6.8338 1.018487 1.000000
19 O c 0.583361 0.169293 -6.0673 1.018487 1.000000
20 Ca c 0.454394 0.045606 -9.1010 2.000000 1.000000
21 Ca c 0.040354 0.459646 -3.0337 2.000000 1.000000
22 Ca c 0.580707 0.419293 -6.0673 2.000000 1.000000
23 C c 0.623687 0.376313 -3.0337 1.343539 1.000000
24 O c 0.529273 0.344400 -2.2672 1.018487 1.000000
25 O c 0.876341 0.376313 -3.0337 1.018487 1.000000
26 O c 0.465446 0.408227 -3.8001 1.018487 1.000000
27 C c 0.164040 0.335960 -6.0673 1.343539 1.000000
28 O c 0.258454 0.367873 -6.8338 1.018487 1.000000
29 O c 0.322281 0.304046 -5.3009 1.018487 1.000000
30 O c 0.911386 0.335960 -6.0673 1.018487 1.000000
31 O c 0.204366 0.542980 -3.0337 1.018487 1.000000
32 C c 0.457020 0.542980 -3.0337 1.343539 1.000000
33 O c 0.615261 0.511066 -2.2672 1.018487 1.000000
34 O c 0.551434 0.574893 -3.8001 1.018487 1.000000
35 Ca c 0.747374 0.252626 -6.0673 2.000000 1.000000
36 C c 0.871061 0.128940 -9.1010 1.343539 1.000000
37 O c 0.965474 0.160853 -9.8675 1.018487 1.000000
38 O c 0.618407 0.128940 -9.1010 1.018487 1.000000
39 O c 0.029301 0.097026 -8.3345 1.018487 1.000000
40 Ca c 0.287727 0.212273 -9.1010 2.000000 1.000000
41 C c 0.411414 0.088586 -12.1347 1.343539 1.000000
42 O c 0.317001 0.056673 -11.3682 1.018487 1.000000
43 O c 0.253174 0.120500 -12.9011 1.018487 1.000000
44 O c 0.664068 0.088586 -12.1347 1.018487 1.000000
45 O c 0.609981 0.263693 -8.3345 1.018487 1.000000
46 C c 0.704394 0.295606 -9.1010 1.343539 1.000000
47 O c 0.546153 0.327520 -9.8675 1.018487 1.000000
48 O c 0.957048 0.295606 -9.1010 1.018487 1.000000
49 Ca c 0.828081 0.171919 -12.1347 2.000000 1.000000
50 Ca c 0.994747 0.005253 -12.1347 2.000000 1.000000
51 Ca c 0.414040 0.585960 -6.0673 2.000000 1.000000
52 Ca c 0.954394 0.545606 -9.1010 2.000000 1.000000
53 C c 0.997374 0.502626 -6.0673 1.343539 1.000000
54 O c 0.902960 0.470713 -5.3009 1.018487 1.000000
55 O c 0.250028 0.502626 -6.0673 1.018487 1.000000
56 O c 0.839133 0.534540 -6.8338 1.018487 1.000000
57 C c 0.290353 0.709647 -3.0337 1.343539 1.000000
58 O c 0.195940 0.677733 -2.2672 1.018487 1.000000
59 O c 0.132113 0.741560 -3.8001 1.018487 1.000000
60 O c 0.543007 0.709647 -3.0337 1.018487 1.000000
61 C c 0.537727 0.462273 -9.1010 1.343539 1.000000
62 O c 0.632141 0.494186 -9.8675 1.018487 1.000000
63 O c 0.695968 0.430359 -8.3345 1.018487 1.000000
64 O c 0.285073 0.462273 -9.1010 1.018487 1.000000
65 O c 0.578053 0.669293 -6.0673 1.018487 1.000000
66 C c 0.830707 0.669293 -6.0673 1.343539 1.000000
67 O c 0.988948 0.637379 -5.3009 1.018487 1.000000
68 O c 0.925121 0.701207 -6.8338 1.018487 1.000000
69 Ca c 0.707020 0.792980 -3.0337 2.000000 1.000000
70 Ca c 0.873687 0.626313 -3.0337 2.000000 1.000000
71 Ca c 0.661414 0.338586 -12.1347 2.000000 1.000000
72 Ca c 0.121061 0.378939 -9.1010 2.000000 1.000000
73 C c 0.244748 0.255253 -12.1347 1.343539 1.000000
74 O c 0.339161 0.287166 -12.9011 1.018487 1.000000
75 O c 0.992094 0.255253 -12.1347 1.018487 1.000000
76 O c 0.402988 0.223339 -11.3682 1.018487 1.000000
77 O c 0.983667 0.390006 -11.3682 1.018487 1.000000
78 C c 0.078081 0.421919 -12.1347 1.343539 1.000000
79 O c 0.919840 0.453833 -12.9011 1.018487 1.000000
80 O c 0.330735 0.421919 -12.1347 1.018487 1.000000
81 Ca c 0.787727 0.712273 -9.1010 2.000000 1.000000
82 Ca c 0.540354 0.959647 -3.0337 2.000000 1.000000
83 C c 0.664041 0.835960 -6.0673 1.343539 1.000000
84 O c 0.569627 0.804046 -5.3009 1.018487 1.000000
85 O c 0.505800 0.867873 -6.8338 1.018487 1.000000
86 O c 0.916694 0.835960 -6.0673 1.018487 1.000000
87 C c 0.911414 0.588586 -12.1347 1.343539 1.000000
88 O c 0.005828 0.620499 -12.9011 1.018487 1.000000
89 O c 0.069655 0.556672 -11.3682 1.018487 1.000000
90 O c 0.658760 0.588586 -12.1347 1.018487 1.000000
91 C c 0.123687 0.876313 -3.0337 1.343539 1.000000
92 O c 0.218100 0.908227 -3.8001 1.018487 1.000000
93 O c 0.871033 0.876313 -3.0337 1.018487 1.000000
94 O c 0.281927 0.844400 -2.2672 1.018487 1.000000
95 Ca c 0.328081 0.671919 -12.1347 2.000000 1.000000
96 C c 0.371061 0.628940 -9.1010 1.343539 1.000000
97 O c 0.276647 0.597026 -8.3345 1.018487 1.000000
98 O c 0.623715 0.628940 -9.1010 1.018487 1.000000
99 O c 0.212820 0.660853 -9.8675 1.018487 1.000000
100 O c 0.951740 0.795606 -9.1010 1.018487 1.000000
101 C c 0.204394 0.795606 -9.1010 1.343539 1.000000
102 O c 0.362634 0.763693 -8.3345 1.018487 1.000000
103 O c 0.298807 0.827520 -9.8675 1.018487 1.000000
104 Ca c 0.080707 0.919293 -6.0673 2.000000 1.000000
105 Ca c 0.247374 0.752626 -6.0673 2.000000 1.000000
106 Ca c 0.494748 0.505253 -12.1347 2.000000 1.000000
107 Ca c 0.161414 0.838586 -12.1347 2.000000 1.000000
108 C c 0.744748 0.755253 -12.1347 1.343539 1.000000
109 O c 0.650334 0.723339 -11.3682 1.018487 1.000000
110 O c 0.997402 0.755253 -12.1347 1.018487 1.000000
111 O c 0.586507 0.787166 -12.9011 1.018487 1.000000
112 C c 0.037727 0.962273 -9.1010 1.343539 1.000000
113 O c 0.943314 0.930359 -8.3345 1.018487 1.000000
114 O c 0.879487 0.994186 -9.8675 1.018487 1.000000
115 O c 0.290381 0.962273 -9.1010 1.018487 1.000000
116 O c 0.325427 0.921919 -12.1347 1.018487 1.000000
117 C c 0.578081 0.921919 -12.1347 1.343539 1.000000
118 O c 0.736322 0.890006 -11.3682 1.018487 1.000000
119 O c 0.672494 0.953833 -12.9011 1.018487 1.000000
120 Ca c 0.621061 0.878940 -9.1010 2.000000 1.000000
241 O s 0.862389 0.010993 -2.2654 -2.133000 1.000000
242 O s 0.798414 0.074967 -3.8019 -2.133000 1.000000
243 O s 0.210258 0.042980 -3.0337 -2.133000 1.000000
244 O s 0.884985 0.241634 -3.8019 -2.133000 1.000000
245 O s 0.948959 0.177659 -2.2654 -2.133000 1.000000
246 O s 0.537116 0.209646 -3.0337 -2.133000 1.000000
247 O s 0.592005 0.034614 -6.8356 -2.133000 1.000000
248 O s 0.244136 0.002626 -6.0673 -2.133000 1.000000
249 O s 0.655980 0.970639 -5.2991 -2.133000 1.000000
250 O s 0.236076 0.137306 -5.2991 -2.133000 1.000000
251 O s 0.172101 0.201280 -6.8356 -2.133000 1.000000
252 O s 0.583945 0.169293 -6.0673 -2.133000 1.000000
253 O s 0.529055 0.344326 -2.2654 -2.133000 1.000000
254 O s 0.876924 0.376313 -3.0337 -2.133000 1.000000
255 O s 0.465081 0.408300 -3.8019 -2.133000 1.000000
256 O s 0.258672 0.367947 -6.8356 -2.133000 1.000000
257 O s 0.322646 0.303972 -5.2991 -2.133000 1.000000
258 O s 0.910803 0.335960 -6.0673 -2.133000 1.000000
259 O s 0.203783 0.542980 -3.0337 -2.133000 1.000000
260 O s 0.615626 0.510993 -2.2654 -2.133000 1.000000
261 O s 0.551652 0.574967 -3.8019 -2.133000 1.000000
262 O s 0.965692 0.160927 -9.8692 -2.133000 1.000000
263 O s 0.617823 0.128940 -9.1010 -2.133000 1.000000
264 O s 0.029667 0.096952 -8.3328 -2.133000 1.000000
265 O s 0.316783 0.056599 -11.3664 -2.133000 1.000000
266 O s 0.252808 0.120573 -12.9029 -2.133000 1.000000
267 O s 0.664652 0.088586 -12.1347 -2.133000 1.000000
268 O s 0.609762 0.263619 -8.3328 -2.133000 1.000000
269 O s 0.545788 0.327593 -9.8692 -2.133000 1.000000
270 O s 0.957632 0.295606 -9.1010 -2.133000 1.000000
271 O s 0.902742 0.470639 -5.2991 -2.133000 1.000000
272 O s 0.250611 0.502626 -6.0673 -2.133000 1.000000
273 O s 0.838768 0.534614 -6.8356 -2.133000 1.000000
274 O s 0.195722 0.677659 -2.2654 -2.133000 1.000000
275 O s 0.131748 0.741634 -3.8019 -2.133000 1.000000
276 O s 0.543591 0.709647 -3.0337 -2.133000 1.000000
277 O s 0.632359 0.494260 -9.8692 -2.133000 1.000000
278 O s 0.696333 0.430286 -8.3328 -2.133000 1.000000
279 O s 0.284490 0.462273 -9.1010 -2.133000 1.000000
280 O s 0.577470 0.669293 -6.0673 -2.133000 1.000000
281 O s 0.989313 0.637306 -5.2991 -2.133000 1.000000
282 O s 0.925339 0.701280 -6.8356 -2.133000 1.000000
283 O s 0.339379 0.287240 -12.9029 -2.133000 1.000000
284 O s 0.991510 0.255253 -12.1347 -2.133000 1.000000
285 O s 0.403354 0.223265 -11.3664 -2.133000 1.000000
286 O s 0.983449 0.389932 -11.3664 -2.133000 1.000000
287 O s 0.919475 0.453907 -12.9029 -2.133000 1.000000
288 O s 0.331318 0.421919 -12.1347 -2.133000 1.000000
289 O s 0.569409 0.803972 -5.2991 -2.133000 1.000000
290 O s 0.505434 0.867947 -6.8356 -2.133000 1.000000
291 O s 0.917278 0.835960 -6.0673 -2.133000 1.000000
292 O s 0.006046 0.620573 -12.9029 -2.133000 1.000000
293 O s 0.070020 0.556599 -11.3664 -2.133000 1.000000
294 O s 0.658177 0.588586 -12.1347 -2.133000 1.000000
295 O s 0.218318 0.908300 -3.8019 -2.133000 1.000000
296 O s 0.870449 0.876313 -3.0337 -2.133000 1.000000
297 O s 0.282293 0.844326 -2.2654 -2.133000 1.000000
298 O s 0.276429 0.596952 -8.3328 -2.133000 1.000000
299 O s 0.624298 0.628940 -9.1010 -2.133000 1.000000
300 O s 0.212455 0.660927 -9.8692 -2.133000 1.000000
301 O s 0.951156 0.795606 -9.1010 -2.133000 1.000000
302 O s 0.363000 0.763619 -8.3328 -2.133000 1.000000
303 O s 0.299025 0.827593 -9.8692 -2.133000 1.000000
304 O s 0.650116 0.723265 -11.3664 -2.133000 1.000000
305 O s 0.997985 0.755253 -12.1347 -2.133000 1.000000
306 O s 0.586142 0.787240 -12.9029 -2.133000 1.000000
307 O s 0.943096 0.930286 -8.3328 -2.133000 1.000000
308 O s 0.879121 0.994260 -9.8692 -2.133000 1.000000
309 O s 0.290965 0.962273 -9.1010 -2.133000 1.000000
310 O s 0.324843 0.921919 -12.1347 -2.133000 1.000000
311 O s 0.736687 0.889932 -11.3664 -2.133000 1.000000
312 O s 0.672712 0.953906 -12.9029 -2.133000 1.000000
--------------------------------------------------------------------------------
Region 2 :
--------------------------------------------------------------------------------
121 O c 0.699114 0.048232 -15.1683 1.018487 1.000000
122 C c 0.951768 0.048232 -15.1683 1.343539 1.000000
123 O c 0.110008 0.016319 -14.4019 1.018487 1.000000
124 O c 0.046181 0.080146 -15.9348 1.018487 1.000000
125 Ca c 0.908788 0.091212 -18.2020 2.000000 1.000000
126 C c 0.785101 0.214899 -15.1683 1.343539 1.000000
127 O c 0.690687 0.182986 -14.4019 1.018487 1.000000
128 O c 0.626861 0.246813 -15.9348 1.018487 1.000000
129 O c 0.037755 0.214899 -15.1683 1.018487 1.000000
130 Ca c 0.449141 0.050859 -21.2357 2.000000 1.000000
131 C c 0.492121 0.007879 -18.2020 1.343539 1.000000
132 O c 0.397708 0.975965 -17.4355 1.018487 1.000000
133 O c 0.744775 0.007879 -18.2020 1.018487 1.000000
134 O c 0.333881 0.039792 -18.9685 1.018487 1.000000
135 O c 0.072801 0.174546 -18.2020 1.018487 1.000000
136 C c 0.325455 0.174546 -18.2020 1.343539 1.000000
137 O c 0.483695 0.142632 -17.4355 1.018487 1.000000
138 O c 0.419868 0.206459 -18.9685 1.018487 1.000000
139 Ca c 0.201768 0.298232 -15.1683 2.000000 1.000000
140 Ca c 0.368434 0.131566 -15.1683 2.000000 1.000000
141 C c 0.618434 0.381566 -15.1683 1.343539 1.000000
142 O c 0.712848 0.413479 -15.9348 1.018487 1.000000
143 O c 0.365780 0.381566 -15.1683 1.018487 1.000000
144 O c 0.776675 0.349652 -14.4019 1.018487 1.000000
145 Ca c 0.282475 0.217525 -21.2357 2.000000 1.000000
146 Ca c 0.822828 0.177172 -24.2693 2.000000 1.000000
147 Ca c 0.035101 0.464899 -15.1683 2.000000 1.000000
148 C c 0.865808 0.134192 -21.2357 1.343539 1.000000
149 O c 0.771395 0.102279 -20.4692 1.018487 1.000000
150 O c 0.118462 0.134192 -21.2357 1.018487 1.000000
151 O c 0.707568 0.166106 -22.0021 1.018487 1.000000
152 C c 0.158788 0.341212 -18.2020 1.343539 1.000000
153 O c 0.064374 0.309299 -17.4355 1.018487 1.000000
154 O c 0.000547 0.373126 -18.9685 1.018487 1.000000
155 O c 0.411442 0.341212 -18.2020 1.018487 1.000000
156 C c 0.406162 0.093839 -24.2693 1.343539 1.000000
157 O c 0.500575 0.125752 -25.0358 1.018487 1.000000
158 O c 0.564402 0.061925 -23.5029 1.018487 1.000000
159 O c 0.153508 0.093839 -24.2693 1.018487 1.000000
160 O c 0.446487 0.300859 -21.2357 1.018487 1.000000
161 C c 0.699142 0.300859 -21.2357 1.343539 1.000000
162 O c 0.857382 0.268945 -20.4692 1.018487 1.000000
163 O c 0.793555 0.332772 -22.0021 1.018487 1.000000
164 O c 0.357354 0.516319 -14.4019 1.018487 1.000000
165 C c 0.451768 0.548232 -15.1683 1.343539 1.000000
166 O c 0.293527 0.580146 -15.9348 1.018487 1.000000
167 O c 0.704422 0.548232 -15.1683 1.018487 1.000000
168 Ca c 0.575455 0.424546 -18.2020 2.000000 1.000000
169 Ca c 0.742121 0.257879 -18.2020 2.000000 1.000000
170 Ca c 0.989495 0.010505 -24.2693 2.000000 1.000000
171 Ca c 0.701768 0.798232 -15.1683 2.000000 1.000000
172 C c 0.285101 0.714899 -15.1683 1.343539 1.000000
173 O c 0.379515 0.746813 -15.9348 1.018487 1.000000
174 O c 0.443342 0.682986 -14.4019 1.018487 1.000000
175 O c 0.032447 0.714899 -15.1683 1.018487 1.000000
176 Ca c 0.868434 0.631566 -15.1683 2.000000 1.000000
177 C c 0.992121 0.507879 -18.2020 1.343539 1.000000
178 O c 0.086535 0.539793 -18.9685 1.018487 1.000000
179 O c 0.739467 0.507879 -18.2020 1.018487 1.000000
180 O c 0.150362 0.475965 -17.4355 1.018487 1.000000
181 Ca c 0.656162 0.343839 -24.2693 2.000000 1.000000
182 Ca c 0.408788 0.591212 -18.2020 2.000000 1.000000
183 C c 0.532475 0.467526 -21.2357 1.343539 1.000000
184 O c 0.438061 0.435612 -20.4692 1.018487 1.000000
185 O c 0.374234 0.499439 -22.0021 1.018487 1.000000
186 O c 0.785129 0.467526 -21.2357 1.018487 1.000000
187 O c 0.731041 0.642632 -17.4355 1.018487 1.000000
188 C c 0.825455 0.674546 -18.2020 1.343539 1.000000
189 O c 0.667214 0.706459 -18.9685 1.018487 1.000000
190 O c 0.078109 0.674546 -18.2020 1.018487 1.000000
191 Ca c 0.949141 0.550859 -21.2357 2.000000 1.000000
192 C c 0.239495 0.260505 -24.2693 1.343539 1.000000
193 O c 0.145082 0.228592 -23.5029 1.018487 1.000000
194 O c 0.492149 0.260505 -24.2693 1.018487 1.000000
195 O c 0.081255 0.292419 -25.0358 1.018487 1.000000
196 O c 0.820174 0.427172 -24.2693 1.018487 1.000000
197 C c 0.072828 0.427172 -24.2693 1.343539 1.000000
198 O c 0.231069 0.395258 -23.5029 1.018487 1.000000
199 O c 0.167242 0.459086 -25.0358 1.018487 1.000000
200 Ca c 0.115808 0.384192 -21.2357 2.000000 1.000000
201 Ca c 0.535101 0.964899 -15.1683 2.000000 1.000000
202 C c 0.658788 0.841212 -18.2020 1.343539 1.000000
203 O c 0.753201 0.873126 -18.9685 1.018487 1.000000
204 O c 0.817029 0.809299 -17.4355 1.018487 1.000000
205 O c 0.406134 0.841212 -18.2020 1.018487 1.000000
206 Ca c 0.782475 0.717526 -21.2357 2.000000 1.000000
207 C c 0.906162 0.593839 -24.2693 1.343539 1.000000
208 O c 0.811748 0.561925 -23.5029 1.018487 1.000000
209 O c 0.747921 0.625752 -25.0358 1.018487 1.000000
210 O c 0.158816 0.593839 -24.2693 1.018487 1.000000
211 Ca c 0.075455 0.924546 -18.2020 2.000000 1.000000
212 C c 0.118434 0.881566 -15.1683 1.343539 1.000000
213 O c 0.024021 0.849652 -14.4019 1.018487 1.000000
214 O c 0.371088 0.881566 -15.1683 1.018487 1.000000
215 O c 0.960194 0.913479 -15.9348 1.018487 1.000000
216 Ca c 0.242121 0.757879 -18.2020 2.000000 1.000000
217 C c 0.365808 0.634192 -21.2357 1.343539 1.000000
218 O c 0.460222 0.666106 -22.0021 1.018487 1.000000
219 O c 0.113154 0.634192 -21.2357 1.018487 1.000000
220 O c 0.524049 0.602279 -20.4692 1.018487 1.000000
221 O c 0.104728 0.768945 -20.4692 1.018487 1.000000
222 C c 0.199142 0.800859 -21.2357 1.343539 1.000000
223 O c 0.040901 0.832772 -22.0021 1.018487 1.000000
224 O c 0.451796 0.800859 -21.2357 1.018487 1.000000
225 Ca c 0.322828 0.677172 -24.2693 2.000000 1.000000
226 Ca c 0.489495 0.510505 -24.2693 2.000000 1.000000
227 C c 0.032475 0.967525 -21.2357 1.343539 1.000000
228 O c 0.126888 0.999439 -22.0021 1.018487 1.000000
229 O c 0.190715 0.935612 -20.4692 1.018487 1.000000
230 O c 0.779821 0.967525 -21.2357 1.018487 1.000000
231 Ca c 0.615808 0.884192 -21.2357 2.000000 1.000000
232 C c 0.739495 0.760505 -24.2693 1.343539 1.000000
233 O c 0.833909 0.792419 -25.0358 1.018487 1.000000
234 O c 0.486841 0.760505 -24.2693 1.018487 1.000000
235 O c 0.897736 0.728592 -23.5029 1.018487 1.000000
236 Ca c 0.156162 0.843839 -24.2693 2.000000 1.000000
237 O c 0.478415 0.895258 -23.5029 1.018487 1.000000
238 C c 0.572828 0.927172 -24.2693 1.343539 1.000000
239 O c 0.414588 0.959086 -25.0358 1.018487 1.000000
240 O c 0.825482 0.927172 -24.2693 1.018487 1.000000
313 O s 0.698530 0.048232 -15.1683 -2.133000 1.000000
314 O s 0.110374 0.016245 -14.4001 -2.133000 1.000000
315 O s 0.046399 0.080220 -15.9366 -2.133000 1.000000
316 O s 0.690469 0.182912 -14.4001 -2.133000 1.000000
317 O s 0.626495 0.246886 -15.9366 -2.133000 1.000000
318 O s 0.038338 0.214899 -15.1683 -2.133000 1.000000
319 O s 0.397490 0.975892 -17.4338 -2.133000 1.000000
320 O s 0.745359 0.007879 -18.2020 -2.133000 1.000000
321 O s 0.333515 0.039866 -18.9702 -2.133000 1.000000
322 O s 0.072217 0.174546 -18.2020 -2.133000 1.000000
323 O s 0.484061 0.142558 -17.4338 -2.133000 1.000000
324 O s 0.420086 0.206533 -18.9702 -2.133000 1.000000
325 O s 0.713066 0.413553 -15.9366 -2.133000 1.000000
326 O s 0.365197 0.381566 -15.1683 -2.133000 1.000000
327 O s 0.777040 0.349579 -14.4001 -2.133000 1.000000
328 O s 0.771177 0.102205 -20.4674 -2.133000 1.000000
329 O s 0.119046 0.134192 -21.2357 -2.133000 1.000000
330 O s 0.707202 0.166179 -22.0039 -2.133000 1.000000
331 O s 0.064156 0.309225 -17.4338 -2.133000 1.000000
332 O s 0.000182 0.373200 -18.9702 -2.133000 1.000000
333 O s 0.412025 0.341212 -18.2020 -2.133000 1.000000
334 O s 0.500793 0.125826 -25.0376 -2.133000 1.000000
335 O s 0.564768 0.061851 -23.5011 -2.133000 1.000000
336 O s 0.152924 0.093839 -24.2693 -2.133000 1.000000
337 O s 0.445904 0.300859 -21.2357 -2.133000 1.000000
338 O s 0.857747 0.268872 -20.4674 -2.133000 1.000000
339 O s 0.793773 0.332846 -22.0039 -2.133000 1.000000
340 O s 0.357136 0.516245 -14.4001 -2.133000 1.000000
341 O s 0.293162 0.580220 -15.9366 -2.133000 1.000000
342 O s 0.705005 0.548232 -15.1683 -2.133000 1.000000
343 O s 0.379733 0.746886 -15.9366 -2.133000 1.000000
344 O s 0.443707 0.682912 -14.4001 -2.133000 1.000000
345 O s 0.031864 0.714899 -15.1683 -2.133000 1.000000
346 O s 0.086753 0.539866 -18.9702 -2.133000 1.000000
347 O s 0.738884 0.507879 -18.2020 -2.133000 1.000000
348 O s 0.150727 0.475892 -17.4338 -2.133000 1.000000
349 O s 0.437843 0.435538 -20.4674 -2.133000 1.000000
350 O s 0.373869 0.499513 -22.0039 -2.133000 1.000000
351 O s 0.785712 0.467526 -21.2357 -2.133000 1.000000
352 O s 0.730823 0.642558 -17.4338 -2.133000 1.000000
353 O s 0.666849 0.706533 -18.9702 -2.133000 1.000000
354 O s 0.078692 0.674546 -18.2020 -2.133000 1.000000
355 O s 0.144863 0.228518 -23.5011 -2.133000 1.000000
356 O s 0.492732 0.260505 -24.2693 -2.133000 1.000000
357 O s 0.080889 0.292493 -25.0376 -2.133000 1.000000
358 O s 0.819591 0.427172 -24.2693 -2.133000 1.000000
359 O s 0.231434 0.395185 -23.5011 -2.133000 1.000000
360 O s 0.167460 0.459159 -25.0376 -2.133000 1.000000
361 O s 0.753420 0.873200 -18.9702 -2.133000 1.000000
362 O s 0.817394 0.809225 -17.4338 -2.133000 1.000000
363 O s 0.405551 0.841212 -18.2020 -2.133000 1.000000
364 O s 0.811530 0.561851 -23.5011 -2.133000 1.000000
365 O s 0.747556 0.625826 -25.0376 -2.133000 1.000000
366 O s 0.159399 0.593839 -24.2693 -2.133000 1.000000
367 O s 0.023803 0.849579 -14.4001 -2.133000 1.000000
368 O s 0.371672 0.881566 -15.1683 -2.133000 1.000000
369 O s 0.959829 0.913553 -15.9366 -2.133000 1.000000
370 O s 0.460440 0.666179 -22.0039 -2.133000 1.000000
371 O s 0.112571 0.634192 -21.2357 -2.133000 1.000000
372 O s 0.524414 0.602205 -20.4674 -2.133000 1.000000
373 O s 0.104510 0.768872 -20.4674 -2.133000 1.000000
374 O s 0.040536 0.832846 -22.0039 -2.133000 1.000000
375 O s 0.452379 0.800859 -21.2357 -2.133000 1.000000
376 O s 0.127106 0.999513 -22.0039 -2.133000 1.000000
377 O s 0.191081 0.935538 -20.4674 -2.133000 1.000000
378 O s 0.779237 0.967525 -21.2357 -2.133000 1.000000
379 O s 0.834127 0.792493 -25.0376 -2.133000 1.000000
380 O s 0.486258 0.760505 -24.2693 -2.133000 1.000000
381 O s 0.898101 0.728518 -23.5011 -2.133000 1.000000
382 O s 0.478197 0.895185 -23.5011 -2.133000 1.000000
383 O s 0.414222 0.959159 -25.0376 -2.133000 1.000000
384 O s 0.826066 0.927172 -24.2693 -2.133000 1.000000
--------------------------------------------------------------------------------
Molecule list generated from bondlengths :
Total number of molecules = 48
--------------------------------------------------------------------------------
Molecule No./: Atoms
Periodicity :
--------------------------------------------------------------------------------
1 0 : O c 1 C c 2 O c 3 O c 4 O s 241
: O s 242 O s 243
2 0 : C c 5 O c 6 O c 7 O c 8 O s 244
: O s 245 O s 246
3 0 : C c 12 O c 13 O c 14 O c 15 O s 247
: O s 248 O s 249
4 0 : O c 16 C c 17 O c 18 O c 19 O s 250
: O s 251 O s 252
5 0 : C c 23 O c 24 O c 25 O c 26 O s 253
: O s 254 O s 255
6 0 : C c 27 O c 28 O c 29 O c 30 O s 256
: O s 257 O s 258
7 0 : O c 31 C c 32 O c 33 O c 34 O s 259
: O s 260 O s 261
8 0 : C c 36 O c 37 O c 38 O c 39 O s 262
: O s 263 O s 264
9 0 : C c 41 O c 42 O c 43 O c 44 O s 265
: O s 266 O s 267
10 0 : O c 45 C c 46 O c 47 O c 48 O s 268
: O s 269 O s 270
11 0 : C c 53 O c 54 O c 55 O c 56 O s 271
: O s 272 O s 273
12 0 : C c 57 O c 58 O c 59 O c 60 O s 274
: O s 275 O s 276
13 0 : C c 61 O c 62 O c 63 O c 64 O s 277
: O s 278 O s 279
14 0 : O c 65 C c 66 O c 67 O c 68 O s 280
: O s 281 O s 282
15 0 : C c 73 O c 74 O c 75 O c 76 O s 283
: O s 284 O s 285
16 0 : O c 77 C c 78 O c 79 O c 80 O s 286
: O s 287 O s 288
17 0 : C c 83 O c 84 O c 85 O c 86 O s 289
: O s 290 O s 291
18 0 : C c 87 O c 88 O c 89 O c 90 O s 292
: O s 293 O s 294
19 0 : C c 91 O c 92 O c 93 O c 94 O s 295
: O s 296 O s 297
20 0 : C c 96 O c 97 O c 98 O c 99 O s 298
: O s 299 O s 300
21 0 : O c 100 C c 101 O c 102 O c 103 O s 301
: O s 302 O s 303
22 0 : C c 108 O c 109 O c 110 O c 111 O s 304
: O s 305 O s 306
23 0 : C c 112 O c 113 O c 114 O c 115 O s 307
: O s 308 O s 309
24 0 : O c 116 C c 117 O c 118 O c 119 O s 310
: O s 311 O s 312
25 0 : O c 121 C c 122 O c 123 O c 124 O s 313
: O s 314 O s 315
26 0 : C c 126 O c 127 O c 128 O c 129 O s 316
: O s 317 O s 318
27 0 : C c 131 O c 132 O c 133 O c 134 O s 319
: O s 320 O s 321
28 0 : O c 135 C c 136 O c 137 O c 138 O s 322
: O s 323 O s 324
29 0 : C c 141 O c 142 O c 143 O c 144 O s 325
: O s 326 O s 327
30 0 : C c 148 O c 149 O c 150 O c 151 O s 328
: O s 329 O s 330
31 0 : C c 152 O c 153 O c 154 O c 155 O s 331
: O s 332 O s 333
32 0 : C c 156 O c 157 O c 158 O c 159 O s 334
: O s 335 O s 336
33 0 : O c 160 C c 161 O c 162 O c 163 O s 337
: O s 338 O s 339
34 0 : O c 164 C c 165 O c 166 O c 167 O s 340
: O s 341 O s 342
35 0 : C c 172 O c 173 O c 174 O c 175 O s 343
: O s 344 O s 345
36 0 : C c 177 O c 178 O c 179 O c 180 O s 346
: O s 347 O s 348
37 0 : C c 183 O c 184 O c 185 O c 186 O s 349
: O s 350 O s 351
38 0 : O c 187 C c 188 O c 189 O c 190 O s 352
: O s 353 O s 354
39 0 : C c 192 O c 193 O c 194 O c 195 O s 355
: O s 356 O s 357
40 0 : O c 196 C c 197 O c 198 O c 199 O s 358
: O s 359 O s 360
41 0 : C c 202 O c 203 O c 204 O c 205 O s 361
: O s 362 O s 363
42 0 : C c 207 O c 208 O c 209 O c 210 O s 364
: O s 365 O s 366
43 0 : C c 212 O c 213 O c 214 O c 215 O s 367
: O s 368 O s 369
44 0 : C c 217 O c 218 O c 219 O c 220 O s 370
: O s 371 O s 372
45 0 : O c 221 C c 222 O c 223 O c 224 O s 373
: O s 374 O s 375
46 0 : C c 227 O c 228 O c 229 O c 230 O s 376
: O s 377 O s 378
47 0 : C c 232 O c 233 O c 234 O c 235 O s 379
: O s 380 O s 381
48 0 : O c 237 C c 238 O c 239 O c 240 O s 382
: O s 383 O s 384
--------------------------------------------------------------------------------
********************************************************************************
* 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_-10-4_0.0000 *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = -467.34503076 eV
Three-body potentials = 0.00000000 eV
Four-body potentials = 0.00000000 eV
Out of plane potentials = 0.00000001 eV
Monopole - monopole (real) = -149.61250397 eV
Monopole - monopole (recip)= -1418.45612670 eV
Monopole - monopole (total)= -1568.06863067 eV
--------------------------------------------------------------------------------
Total lattice energy = -2035.41366141 eV
--------------------------------------------------------------------------------
Total lattice energy = -196386.3042 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Surface energy (region 1) = 0.7073 J/m**2
--------------------------------------------------------------------------------
Peak dynamic memory used = 1.31 MB
Timing analysis for Gulp :
--------------------------------------------------------------------------------
Task / Subroutine Time (Seconds)
--------------------------------------------------------------------------------
Calculation of reciprocal space energy and derivatives 0.6400
Calculation of real space energy and derivatives 1.0500
Calculation of three-body energy and derivatives 0.0200
Calculation of four-body energy and derivatives 0.0100
--------------------------------------------------------------------------------
Total CPU time 1.9000
--------------------------------------------------------------------------------
Job Finished at 10:52.50 23rd April 2002
|