/usr/share/gdis/models/baso4-011.mvnout 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 | ****************************************************
MARVIN'S Program
Version 1.90a
Compiled on 04/02/01 at 16:03:25
Minimization And Relaxation of Vacancies
and Interstitials Near Surfaces Program
David Gay and Andrew Rohl
The Royal Institution of Great Britain
1991 - 1992
Run started on Mon Apr 02 at 20:41:34
Executing on localhost under Darwin
****************************************************
MARVIN reading file baso4-011.mvn
Reading keyword...
title surface build exclude cell basis miller shift region bulk-energy output
element buckingham buckingham morse three-body accuracy
*** Mon Apr 02 20:41:34 ***
elapsed time for input = 0.03 total = 0.03
*** Mon Apr 02 20:41:34 ***
elapsed time for building molecules = 0.00 total = 0.03
TITLE
The (011) surface of barite
ION DATA
----------------------------------------------------------------------
Ion Type Charge Atomic Mass Covalent Van der Waals
Number Radius Radius
----------------------------------------------------------------------
Ba core 2.0000 56 137.3270 1.34 2.00
S core 1.3600 16 32.0660 1.02 1.80
O core -0.8400 8 15.9990 0.68 1.40
----------------------------------------------------------------------
TWO-BODY POTENTIALS
--------------------------------------------------------------------------------
Ion Type a Ion Type b Potential Parameters Min R Max R
Type (Angstroms)
--------------------------------------------------------------------------------
Molecular mechanics potentials
S core O core Morse 5.0000 1.2000 1.5050
--------------------------------------------------------------------------------
Intermolecular potentials
Ba core O core Buckingham 4223.8400 0.2907 0.0000 0.00 10.00
O core O core Buckingham 103585.0200 0.2000 25.9800 0.00 15.00
--------------------------------------------------------------------------------
THREE-BODY POTENTIALS
--------------------------------------------------------------------------------
Pivot Ion Ion Type Ion Type Parameters Rp-a Rp-b Ra-b
Type a b (Angstroms)
--------------------------------------------------------------------------------
S core O core O core 15.00 109.5
--------------------------------------------------------------------------------
BLOCK A DATA
----------------------------------------------------
Lattice Constant: 1.00000 Angstroms
Lattice Vectors: 8.88846 0.00000 0.00000
0.00000 5.47080 0.00000
0.00000 0.00000 7.14309
Miller Index: 0.00000 1.00000 1.00000
Surface Vectors: 1.00000 0.00000
0.00000 1.00000
Bulk Energy: -181.62126 eV/cell
Region Sizes: 2.00000 8.00000
Maximum Interaction 20.25600
----------------------------------------------------
BLOCK A BASIS
------------------------------------------------------------
No Ion Type Coordinates Molecule
------------------------------------------------------------
1 Ba core 6.11200 1.36770 2.42468 0
2 Ba core 1.66778 1.36770 1.14686 0
3 Ba core 2.77645 4.10310 4.71841 0
4 Ba core 7.22068 4.10310 5.99622 0
centroid 3.93894 4.10310 1.39720 1
5 S core 3.94327 4.10310 1.38552 1
6 O core 5.27280 4.10310 0.82298 1
7 O core 3.77326 2.92684 2.21581 1
8 O core 2.93213 4.10310 0.34590 1
9 O core 3.77326 5.27936 2.21581 1
centroid 9.39374 1.36770 4.96875 2
10 S core 9.38941 1.36770 4.95707 2
11 O core 9.55943 2.54396 5.78735 2
12 O core 10.40055 1.36770 3.91744 2
13 O core 9.55943 0.19144 5.78735 2
14 O core 8.05988 1.36770 4.39452 2
centroid 8.38317 4.10310 2.17434 3
15 S core 8.38750 4.10310 2.18602 3
16 O core 8.21748 5.27936 1.35573 3
17 O core 7.37636 4.10310 3.22564 3
18 O core 9.71703 4.10310 2.74856 3
19 O core 8.21748 2.92684 1.35573 3
centroid 4.94951 1.36770 5.74588 4
20 S core 4.94519 1.36770 5.75756 4
21 O core 5.11520 2.54396 4.92728 4
22 O core 3.61565 1.36770 6.32010 4
23 O core 5.11520 0.19144 4.92728 4
24 O core 5.95632 1.36770 6.79718 4
------------------------------------------------------------
SURFACE DATA
-------------------------------------------------------------------------
Surface Area: 79.97301734 Angstrom^2
Surface Dipole: -0.00001344 -35.98961454 0.00000000
Surface Normal: 0.00000000 0.79390514 0.60804163
Transformation Matrix: 1.00000000 0.00000000 0.00000000
0.00000000 0.60804163 -0.79390514
0.00000000 0.79390514 0.60804163
Surface Vectors: 8.88845500 0.00000000
0.00000000 8.99740364
Reciprocal Vectors: 0.11250549 0.00000000
0.00000000 0.11114317
Shift: -0.41400000
Layer Thickness: 4.34329307
-------------------------------------------------------------------------
*** Mon Apr 02 20:41:34 ***
elapsed time for building lattice = 0.02 total = 0.05
*** Mon Apr 02 20:41:34 ***
elapsed time for building three-body list = 0.03 total = 0.08
BLOCK A REGION 1 (REGION 1A)
---------------------------------------------------------------------
No Ion Type Coordinates Charge
---------------------------------------------------------------------
1 Ba core 2.77645200 1.09334719 -0.76200572 2.0000*
2 Ba core 1.66777500 5.59204940 -0.76200602 2.0000*
3 Ba core 7.22067900 5.74981440 -4.32833346 2.0000*
4 Ba core 6.11200300 1.25111298 -4.32833376 2.0000*
5 Ba core 2.77645200 6.76427909 -5.10529878 2.0000
6 Ba core 1.66777500 2.26557767 -5.10529909 2.0000
7 Ba core 7.22067900 2.42334267 -8.67162652 2.0000
8 Ba core 6.11200300 6.92204488 -8.67162683 2.0000
9 S core 4.94518500 7.60252287 -2.30180153 1.3600*
10 S core 8.38749700 3.10382145 -2.30180183 1.3600*
11 S core 0.50095700 8.23804235 -2.78853764 1.3600*
12 S core 3.94327000 3.73934093 -2.78853795 1.3600*
13 S core 4.94518500 4.27605114 -6.64509460 1.3600
14 S core 8.38749700 8.77475336 -6.64509490 1.3600
15 S core 0.50095700 4.91157062 -7.13183071 1.3600
16 S core 3.94327000 0.41286920 -7.13183101 1.3600
17 O core 3.77325800 3.79538686 -1.34985002 -0.8400*
18 O core 0.67097000 8.29408908 -1.34985033 -0.8400*
19 O core 7.37636100 2.27846020 -1.66966838 -0.8400*
20 O core 5.95632100 6.77716242 -1.66966868 -0.8400*
21 O core 8.21748500 4.47820483 -1.87281143 -0.8400*
22 O core 5.11519700 8.97690704 -1.87281173 -0.8400*
23 O core 9.71702700 2.65721647 -1.95975288 -0.8400*
24 O core 3.61565500 7.15591868 -1.95975318 -0.8400*
25 O core 5.27279900 4.18594512 -3.13058629 -0.8400*
26 O core -0.82857200 8.68464734 -3.13058660 -0.8400*
27 O core 3.77325800 2.36495676 -3.21752774 -0.8400*
28 O core 0.67097000 6.86365898 -3.21752805 -0.8400*
29 O core 2.93213300 4.56470139 -3.42067080 -0.8400*
30 O core 1.51209400 9.06340360 -3.42067110 -0.8400*
31 O core 8.21748500 3.04777473 -3.74048915 -0.8400*
32 O core 5.11519700 7.54647694 -3.74048945 -0.8400*
33 O core 3.77325800 0.46891513 -5.69314309 -0.8400
34 O core 0.67097000 4.96761735 -5.69314339 -0.8400
35 O core 7.37636100 7.94939211 -6.01296144 -0.8400
36 O core 5.95632100 3.45069068 -6.01296175 -0.8400
37 O core 8.21748500 10.14913673 -6.21610450 -0.8400
38 O core 5.11519700 5.65043531 -6.21610480 -0.8400
39 O core 9.71702700 8.32814837 -6.30304595 -0.8400
40 O core 3.61565500 3.82944695 -6.30304625 -0.8400
41 O core 5.27279900 0.85947339 -7.47387936 -0.8400
42 O core -0.82857200 5.35817560 -7.47387967 -0.8400
43 O core 3.77325800 -0.96151497 -7.56082081 -0.8400
44 O core 0.67097000 3.53718724 -7.56082112 -0.8400
45 O core 2.93213300 1.23822965 -7.76396386 -0.8400
46 O core 1.51209400 5.73693187 -7.76396417 -0.8400
47 O core 8.21748500 8.71870663 -8.08378222 -0.8400
48 O core 5.11519700 4.22000521 -8.08378252 -0.8400
---------------------------------------------------------------------
BLOCK A REGION 2 (REGION 2A)
---------------------------------------------------------------------
No Ion Type Coordinates Charge
---------------------------------------------------------------------
1 Ba core 2.77645200 3.43780736 -9.44859185 2.0000
2 Ba core 1.66777500 7.93650957 -9.44859216 2.0000
3 Ba core 7.22067900 8.09427457 -13.01491959 2.0000
4 Ba core 6.11200300 3.59557315 -13.01491990 2.0000
5 Ba core 2.77645200 0.11133562 -13.79188492 2.0000
6 Ba core 1.66777500 4.61003784 -13.79188522 2.0000
7 Ba core 7.22067900 4.76780283 -17.35821266 2.0000
8 Ba core 6.11200300 0.26910141 -17.35821297 2.0000
9 Ba core 2.77645200 5.78226753 -18.13517799 2.0000
10 Ba core 1.66777500 1.28356610 -18.13517829 2.0000
11 Ba core 7.22067900 1.44133110 -21.70150573 2.0000
12 Ba core 6.11200300 5.94003332 -21.70150603 2.0000
13 Ba core 2.77645200 2.45579579 -22.47847106 2.0000
14 Ba core 1.66777500 6.95449801 -22.47847136 2.0000
15 Ba core 7.22067900 7.11226300 -26.04479880 2.0000
16 Ba core 6.11200300 2.61356158 -26.04479910 2.0000
17 Ba core 2.77645200 8.12672769 -26.82176413 2.0000
18 Ba core 1.66777500 3.62802627 -26.82176443 2.0000
19 Ba core 7.22067900 3.78579127 -30.38809187 2.0000
20 Ba core 6.11200300 8.28449348 -30.38809217 2.0000
21 Ba core 2.77645200 4.80025596 -31.16505719 2.0000
22 Ba core 1.66777500 0.30155454 -31.16505750 2.0000
23 Ba core 7.22067900 0.45931954 -34.73138493 2.0000
24 Ba core 6.11200300 4.95802175 -34.73138524 2.0000
25 S core 4.94518500 0.94957941 -10.98838767 1.3600
26 S core 8.38749700 5.44828162 -10.98838797 1.3600
27 S core 0.50095700 1.58509888 -11.47512378 1.3600
28 S core 3.94327000 6.08380110 -11.47512408 1.3600
29 S core 4.94518500 6.62051131 -15.33168074 1.3600
30 S core 8.38749700 2.12180989 -15.33168104 1.3600
31 S core 0.50095700 7.25603079 -15.81841685 1.3600
32 S core 3.94327000 2.75732936 -15.81841715 1.3600
33 S core 4.94518500 3.29403957 -19.67497380 1.3600
34 S core 8.38749700 7.79274179 -19.67497411 1.3600
35 S core 0.50095700 3.92955905 -20.16170991 1.3600
36 S core 3.94327000 8.42826127 -20.16171022 1.3600
37 S core 4.94518500 8.96497148 -24.01826687 1.3600
38 S core 8.38749700 4.46627006 -24.01826718 1.3600
39 S core 0.50095700 0.60308732 -24.50500298 1.3600
40 S core 3.94327000 5.10178953 -24.50500329 1.3600
41 S core 4.94518500 5.63849974 -28.36155994 1.3600
42 S core 8.38749700 1.13979832 -28.36156024 1.3600
43 S core 0.50095700 6.27401922 -28.84829605 1.3600
44 S core 3.94327000 1.77531780 -28.84829636 1.3600
45 S core 4.94518500 2.31202801 -32.70485301 1.3600
46 S core 8.38749700 6.81073022 -32.70485331 1.3600
47 S core 0.50095700 2.94754749 -33.19158912 1.3600
48 S core 3.94327000 7.44624970 -33.19158942 1.3600
49 O core 3.77325800 6.13984703 -10.03643616 -0.8400
50 O core 0.67097000 1.64114561 -10.03643646 -0.8400
51 O core 7.37636100 4.62292037 -10.35625451 -0.8400
52 O core 5.95632100 0.12421895 -10.35625482 -0.8400
53 O core 8.21748500 6.82266500 -10.55939757 -0.8400
54 O core 5.11519700 2.32396358 -10.55939787 -0.8400
55 O core 9.71702700 5.00167664 -10.64633901 -0.8400
56 O core 3.61565500 0.50297521 -10.64633932 -0.8400
57 O core 5.27279900 6.53040529 -11.81717243 -0.8400
58 O core -0.82857200 2.03170387 -11.81717273 -0.8400
59 O core 3.77325800 4.70941693 -11.90411388 -0.8400
60 O core 0.67097000 0.21071551 -11.90411418 -0.8400
61 O core 2.93213300 6.90916156 -12.10725693 -0.8400
62 O core 1.51209400 2.41046013 -12.10725724 -0.8400
63 O core 8.21748500 5.39223489 -12.42707529 -0.8400
64 O core 5.11519700 0.89353347 -12.42707559 -0.8400
65 O core 3.77325800 2.81337530 -14.37972923 -0.8400
66 O core 0.67097000 7.31207751 -14.37972953 -0.8400
67 O core 7.37636100 1.29644864 -14.69954758 -0.8400
68 O core 5.95632100 5.79515085 -14.69954788 -0.8400
69 O core 8.21748500 3.49619326 -14.90269063 -0.8400
70 O core 5.11519700 7.99489548 -14.90269094 -0.8400
71 O core 9.71702700 1.67520490 -14.98963208 -0.8400
72 O core 3.61565500 6.17390712 -14.98963239 -0.8400
73 O core 5.27279900 3.20393356 -16.16046550 -0.8400
74 O core -0.82857200 7.70263577 -16.16046580 -0.8400
75 O core 3.77325800 1.38294520 -16.24740695 -0.8400
76 O core 0.67097000 5.88164741 -16.24740725 -0.8400
77 O core 2.93213300 3.58268982 -16.45055000 -0.8400
78 O core 1.51209400 8.08139204 -16.45055031 -0.8400
79 O core 8.21748500 2.06576316 -16.77036836 -0.8400
80 O core 5.11519700 6.56446537 -16.77036866 -0.8400
81 O core 3.77325800 8.48430720 -18.72302229 -0.8400
82 O core 0.67097000 3.98560578 -18.72302260 -0.8400
83 O core 7.37636100 6.96738054 -19.04284065 -0.8400
84 O core 5.95632100 2.46867912 -19.04284095 -0.8400
85 O core 8.21748500 9.16712516 -19.24598370 -0.8400
86 O core 5.11519700 4.66842374 -19.24598401 -0.8400
87 O core 9.71702700 7.34613680 -19.33292515 -0.8400
88 O core 3.61565500 2.84743538 -19.33292546 -0.8400
89 O core 5.27279900 8.87486546 -20.50375857 -0.8400
90 O core -0.82857200 4.37616404 -20.50375887 -0.8400
91 O core 3.77325800 7.05387710 -20.59070002 -0.8400
92 O core 0.67097000 2.55517568 -20.59070032 -0.8400
93 O core 2.93213300 9.25362172 -20.79384307 -0.8400
94 O core 1.51209400 4.75492030 -20.79384337 -0.8400
95 O core 8.21748500 7.73669506 -21.11366142 -0.8400
96 O core 5.11519700 3.23799364 -21.11366173 -0.8400
97 O core 3.77325800 5.15783547 -23.06631536 -0.8400
98 O core 0.67097000 0.65913405 -23.06631567 -0.8400
99 O core 7.37636100 3.64090881 -23.38613372 -0.8400
100 O core 5.95632100 8.13961102 -23.38613402 -0.8400
101 O core 8.21748500 5.84065343 -23.58927677 -0.8400
102 O core 5.11519700 10.33935565 -23.58927707 -0.8400
103 O core 9.71702700 4.01966507 -23.67621822 -0.8400
104 O core 3.61565500 8.51836729 -23.67621852 -0.8400
105 O core 5.27279900 5.54839373 -24.84705164 -0.8400
106 O core -0.82857200 1.04969230 -24.84705194 -0.8400
107 O core 3.77325800 3.72740536 -24.93399308 -0.8400
108 O core 0.67097000 -0.77129606 -24.93399339 -0.8400
109 O core 2.93213300 5.92714999 -25.13713614 -0.8400
110 O core 1.51209400 1.42844857 -25.13713644 -0.8400
111 O core 8.21748500 4.41022333 -25.45695449 -0.8400
112 O core 5.11519700 8.90892554 -25.45695480 -0.8400
113 O core 3.77325800 1.83136373 -27.40960843 -0.8400
114 O core 0.67097000 6.33006595 -27.40960874 -0.8400
115 O core 7.37636100 0.31443707 -27.72942679 -0.8400
116 O core 5.95632100 4.81313929 -27.72942709 -0.8400
117 O core 8.21748500 2.51418170 -27.93256984 -0.8400
118 O core 5.11519700 7.01288391 -27.93257014 -0.8400
119 O core 9.71702700 0.69319334 -28.01951129 -0.8400
120 O core 3.61565500 5.19189555 -28.01951159 -0.8400
121 O core 5.27279900 2.22192199 -29.19034470 -0.8400
122 O core -0.82857200 6.72062421 -29.19034501 -0.8400
123 O core 3.77325800 0.40093363 -29.27728615 -0.8400
124 O core 0.67097000 4.89963585 -29.27728646 -0.8400
125 O core 2.93213300 2.60067826 -29.48042921 -0.8400
126 O core 1.51209400 7.09938047 -29.48042951 -0.8400
127 O core 8.21748500 1.08375159 -29.80024756 -0.8400
128 O core 5.11519700 5.58245381 -29.80024786 -0.8400
129 O core 3.77325800 7.50229564 -31.75290150 -0.8400
130 O core 0.67097000 3.00359421 -31.75290180 -0.8400
131 O core 7.37636100 5.98536897 -32.07271985 -0.8400
132 O core 5.95632100 1.48666755 -32.07272016 -0.8400
133 O core 8.21748500 8.18511360 -32.27586291 -0.8400
134 O core 5.11519700 3.68641218 -32.27586321 -0.8400
135 O core 9.71702700 6.36412524 -32.36280436 -0.8400
136 O core 3.61565500 1.86542382 -32.36280466 -0.8400
137 O core 5.27279900 7.89285389 -33.53363777 -0.8400
138 O core -0.82857200 3.39415247 -33.53363808 -0.8400
139 O core 3.77325800 6.07186553 -33.62057922 -0.8400
140 O core 0.67097000 1.57316411 -33.62057953 -0.8400
141 O core 2.93213300 8.27161016 -33.82372227 -0.8400
142 O core 1.51209400 3.77290874 -33.82372258 -0.8400
143 O core 8.21748500 6.75468350 -34.14354063 -0.8400
144 O core 5.11519700 2.25598208 -34.14354093 -0.8400
---------------------------------------------------------------------
BLOCK A REGION 1 (REGION 1A)
----------------------------------------------------------------------
Ion Type Gradients
----------------------------------------------------------------------
1 Ba core -3.44320393e-02 1.88856428e-03 2.21157506e-01
2 Ba core 3.44318721e-02 1.88881504e-03 2.21157276e-01
3 Ba core 3.00550002e-02 2.73150707e-03 -4.38971379e-02
4 Ba core -3.00549201e-02 2.73207164e-03 -4.38975143e-02
5 Ba core -1.16868627e-02 1.67528138e-03 2.75638938e-02
6 Ba core 1.16865934e-02 1.67582478e-03 2.75634945e-02
7 Ba core 9.25424013e-04 5.15028115e-05 -2.25104332e-03
8 Ba core -9.25359194e-04 5.20410309e-05 -2.25145699e-03
9 S core -1.40218200e-01 1.41745677e-02 1.68327765e-02
10 S core 1.40218180e-01 1.41781127e-02 1.68301190e-02
11 S core 1.08392936e-01 -2.64024163e-02 1.65607708e-02
12 S core -1.08394781e-01 -2.63988908e-02 1.65581014e-02
13 S core -6.35816047e-03 -2.64424097e-04 -3.37180042e-03
14 S core 6.35816258e-03 -2.60845839e-04 -3.37453896e-03
15 S core 4.44426179e-03 -2.66605675e-05 2.26442627e-03
16 S core -4.44611949e-03 -2.31136803e-05 2.26171095e-03
17 O core 1.11447944e-01 2.95061316e-02 -9.24097438e-02
18 O core -1.11447080e-01 2.95069560e-02 -9.24104636e-02
19 O core -4.88151834e-02 -8.39691945e-03 -1.94543970e-02
20 O core 4.88149873e-02 -8.39592397e-03 -1.94550328e-02
21 O core -1.04901480e-01 -1.09682243e-02 -4.13801927e-02
22 O core 1.04901437e-01 -1.09671264e-02 -4.13808115e-02
23 O core -6.96156106e-02 -2.08632386e-02 -8.25635960e-02
24 O core 6.96156946e-02 -2.08622490e-02 -8.25642384e-02
25 O core 4.26385184e-02 9.57163668e-03 4.55007871e-02
26 O core -4.26385199e-02 9.57287126e-03 4.54998297e-02
27 O core 3.65194082e-02 9.94187548e-03 -2.71771179e-02
28 O core -3.65184455e-02 9.94296096e-03 -2.71777483e-02
29 O core 2.60604178e-02 5.70284151e-04 -2.85899236e-02
30 O core -2.60600180e-02 5.70959092e-04 -2.85904375e-02
31 O core -3.13568791e-02 -3.65608107e-03 8.36401393e-03
32 O core 3.13568284e-02 -3.65508733e-03 8.36309625e-03
33 O core 6.85745202e-03 6.25461478e-05 -4.99863175e-03
34 O core -6.85650146e-03 6.34540244e-05 -4.99950928e-03
35 O core -2.83725575e-03 5.27018686e-04 6.39837915e-03
36 O core 2.83703532e-03 5.27948935e-04 6.39766341e-03
37 O core -4.98664770e-03 -4.75633188e-04 3.42381431e-03
38 O core 4.98660116e-03 -4.74464703e-04 3.42309791e-03
39 O core -4.79551273e-03 3.49209958e-04 -2.38007114e-03
40 O core 4.79560801e-03 3.50160136e-04 -2.38079953e-03
41 O core 2.09624056e-03 4.56481818e-05 1.15185366e-03
42 O core -2.09625426e-03 4.69264923e-05 1.15087598e-03
43 O core 1.93625645e-03 -1.05393925e-04 -1.13555372e-03
44 O core -1.93530898e-03 -1.04315182e-04 -1.13619998e-03
45 O core 8.32473318e-04 3.53628582e-05 -1.74375036e-03
46 O core -8.32081591e-04 3.60617472e-05 -1.74428392e-03
47 O core -1.34103676e-03 3.80997874e-05 8.65008920e-04
48 O core 1.34099060e-03 3.90968056e-05 8.64070384e-04
----------------------------------------------------------------------
Gnorm = 7.76256719
ENERGY BREAKDOWN
----------------------------------------------
Repulsive Energy = -145.08533465 eV
Polarization Energy = 0.00000000 eV
Electrostatic Energy = -210.35285074 eV
Real = -210.95761377 eV
Reciprocal = 0.60476303 eV
Three-Body Energy = 0.08152460 eV
Four-Body Energy = 0.00000000 eV
Boundary Interaction = -7.88584688 eV
Total Energy = -363.24250767 eV
----------------------------------------------
Attachment Energy = -3.67613338 eV/mol
Slice Energy = -41.72918008 eV/mol
----------------------------------------------
Surface Energy = 1.5799 (0.0000) J/m^2
----------------------------------------------
BEGIN BFGS MINIMIZATION
Cycle 0: Energy = -363.2425077 Gnorm = 7.76257 Cpu = 0.66
Calculating hessian
Cycle 1: Energy = -365.3392102 Gnorm = 3.65487 Cpu = 3.48
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.288739 root=0.083333 reset=0.050000 drop=0.423008
Cycle 2: Energy = -365.6419198 Gnorm = 2.03508 Cpu = 5.66
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.300474 root=0.083333 reset=0.050000 drop=0.072828
Cycle 3: Energy = -365.7947424 Gnorm = 1.06025 Cpu = 7.83
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.462160 root=0.083333 reset=0.050000 drop=0.024608
Cycle 4: Energy = -365.9424674 Gnorm = 1.04882 Cpu = 10.41
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.290721 root=0.083333 reset=0.050000 drop=0.016850
Cycle 5: Energy = -365.9768442 Gnorm = 0.87606 Cpu = 12.53
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.319010 root=0.083333 reset=0.050000 drop=0.011806
Cycle 6: Energy = -366.0212493 Gnorm = 0.57574 Cpu = 15.17
Marvin output written to file "011-5.mvn-r"
trimming p_vec back
Hessian info cos=0.337862 root=0.083333 reset=0.050000 drop=0.004375
Cycle 7: Energy = -366.0375475 Gnorm = 0.65240 Cpu = 17.30
Marvin output written to file "011-5.mvn-r"
trimming p_vec back
Hessian info cos=0.219408 root=0.083333 reset=0.050000 drop=0.004268
Cycle 8: Energy = -366.0458630 Gnorm = 0.68518 Cpu = 19.63
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.239025 root=0.083333 reset=0.050000 drop=0.001661
Cycle 9: Energy = -366.0642509 Gnorm = 0.71761 Cpu = 22.37
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.366765 root=0.083333 reset=0.050000 drop=0.001323
Cycle 10: Energy = -366.0781184 Gnorm = 0.39208 Cpu = 24.45
Marvin output written to file "011-5.mvn-r"
Calculating hessian
Cycle 11: Energy = -366.0967908 Gnorm = 0.17897 Cpu = 27.78
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.356849 root=0.083333 reset=0.050000 drop=0.002561
Cycle 12: Energy = -366.0981330 Gnorm = 0.03741 Cpu = 30.46
Marvin output written to file "011-5.mvn-r"
trimming p_vec back
Hessian info cos=0.316114 root=0.083333 reset=0.050000 drop=0.001389
Cycle 13: Energy = -366.0988074 Gnorm = 0.03434 Cpu = 32.58
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.212998 root=0.083333 reset=0.050000 drop=0.000035
Cycle 14: Energy = -366.0989312 Gnorm = 0.01303 Cpu = 34.70
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.210366 root=0.083333 reset=0.050000 drop=0.000057
Cycle 15: Energy = -366.0989507 Gnorm = 0.00523 Cpu = 36.89
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.177070 root=0.083333 reset=0.050000 drop=0.000006
Cycle 16: Energy = -366.0989525 Gnorm = 0.00185 Cpu = 39.04
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.195878 root=0.083333 reset=0.050000 drop=0.000001
Cycle 17: Energy = -366.0989537 Gnorm = 0.00112 Cpu = 41.20
Marvin output written to file "011-5.mvn-r"
Change in energy test satisfied
ENERGY BREAKDOWN
----------------------------------------------
Repulsive Energy = -142.05636413 eV
Polarization Energy = 0.00000000 eV
Electrostatic Energy = -216.76356665 eV
Real = -216.84080393 eV
Reciprocal = 0.07723728 eV
Three-Body Energy = 0.22367658 eV
Four-Body Energy = 0.00000000 eV
Boundary Interaction = -7.50269954 eV
Total Energy = -366.09895374 eV
----------------------------------------------
Attachment Energy = -3.26742353 eV/mol
Slice Energy = -42.63661492 eV/mol
----------------------------------------------
Surface Energy = 0.9308 (0.1535) J/m^2
----------------------------------------------
BLOCK A REGION 1 (REGION 1A)
--------------------------------------------------------------------------------
No Ion Type Coordinates Displacement
--------------------------------------------------------------------------------
1 Ba core 2.66203 1.14028 -1.11739 -0.11442 0.04694 -0.35539
2 Ba core 1.78267 5.63909 -1.11763 0.11490 0.04704 -0.35562
3 Ba core 7.02075 6.00013 -3.91099 -0.19993 0.25031 0.41734
4 Ba core 6.31216 1.50151 -3.91101 0.20016 0.25039 0.41733
5 Ba core 2.70298 6.67303 -5.29474 -0.07347 -0.09125 -0.18944
6 Ba core 1.74127 2.17443 -5.29462 0.07350 -0.09115 -0.18933
7 Ba core 7.18451 2.44223 -8.63065 -0.03617 0.01889 0.04097
8 Ba core 6.14818 6.94094 -8.63070 0.03618 0.01889 0.04093
9 S core 4.71470 7.70325 -1.87158 -0.23049 0.10073 0.43022
10 S core 8.61775 3.20484 -1.87196 0.23025 0.10102 0.42984
11 S core 0.57089 8.22772 -2.83689 0.06993 -0.01032 -0.04835
12 S core 3.87338 3.72883 -2.83708 -0.06989 -0.01051 -0.04854
13 S core 4.94953 4.30214 -6.58308 0.00434 0.02608 0.06201
14 S core 8.38321 8.80082 -6.58302 -0.00429 0.02606 0.06207
15 S core 0.42409 4.86148 -7.12709 -0.07687 -0.05010 0.00474
16 S core 4.02016 0.36270 -7.12705 0.07689 -0.05016 0.00479
17 O core 3.65583 3.69970 -1.38974 -0.11743 -0.09569 -0.03989
18 O core 0.78863 8.19842 -1.38957 0.11766 -0.09567 -0.03972
19 O core 7.43357 2.48065 -1.55571 0.05721 0.20219 0.11396
20 O core 5.89892 6.97885 -1.55600 -0.05740 0.20168 0.11367
21 O core 8.35322 4.62118 -1.96569 0.13573 0.14298 -0.09288
22 O core 4.97960 9.11950 -1.96599 -0.13560 0.14259 -0.09318
23 O core 9.68428 3.00750 -0.85827 -0.03275 0.35028 1.10148
24 O core 3.64879 7.50647 -0.85704 0.03313 0.35055 1.10272
25 O core 5.20851 4.12932 -3.18092 -0.06428 -0.05662 -0.05033
26 O core -0.76439 8.62794 -3.18052 0.06419 -0.05671 -0.04993
27 O core 3.63917 2.40147 -3.33340 -0.13408 0.03652 -0.11587
28 O core 0.80535 6.90047 -3.33344 0.13438 0.03681 -0.11591
29 O core 2.89165 4.61061 -3.42057 -0.04049 0.04591 0.00010
30 O core 1.55231 9.10986 -3.42033 0.04022 0.04646 0.00034
31 O core 9.10256 2.76471 -3.15877 0.88508 -0.28307 0.58172
32 O core 4.22873 7.26284 -3.15786 -0.88647 -0.28364 0.58263
33 O core 3.95465 0.39746 -5.67682 0.18140 -0.07146 0.01632
34 O core 0.48960 4.89635 -5.67688 -0.18137 -0.07127 0.01626
35 O core 7.44051 7.87928 -5.96449 0.06415 -0.07012 0.04847
36 O core 5.89223 3.38052 -5.96466 -0.06410 -0.07017 0.04830
37 O core 8.14325 10.16030 -6.10324 -0.07424 0.01116 0.11286
38 O core 5.18952 5.66160 -6.10320 0.07432 0.01116 0.11290
39 O core 9.75299 8.43898 -6.28403 0.03596 0.11083 0.01902
40 O core 3.57975 3.94030 -6.28410 -0.03591 0.11085 0.01895
41 O core 5.32332 0.75353 -7.57288 0.05053 -0.10594 -0.09900
42 O core -0.87906 5.25231 -7.57294 -0.05049 -0.10587 -0.09906
43 O core 3.75082 -0.99934 -7.56549 -0.02243 -0.03783 -0.00467
44 O core 0.69341 3.49940 -7.56545 0.02244 -0.03779 -0.00463
45 O core 2.99567 1.24437 -7.68454 0.06354 0.00614 0.07942
46 O core 1.44859 5.74308 -7.68464 -0.06351 0.00615 0.07933
47 O core 8.21687 8.77448 -8.02808 -0.00062 0.05577 0.05570
48 O core 5.11584 4.27589 -8.02814 0.00064 0.05589 0.05564
--------------------------------------------------------------------------------
Surface Dipole: 0.00181 -35.31386 -2.02876
BLOCK A REGION 1 (REGION 1A)
----------------------------------------------------------------------
Ion Type Gradients
----------------------------------------------------------------------
1 Ba core -1.36450810e-06 2.27182342e-06 -1.70800828e-06
2 Ba core -2.16584432e-06 -2.53162607e-06 2.19525089e-06
3 Ba core -9.91444205e-06 2.56537631e-06 4.74477642e-06
4 Ba core -3.78424659e-06 6.09427825e-07 1.83841777e-06
5 Ba core -2.51780873e-06 -6.78640114e-07 -8.75628330e-06
6 Ba core 2.99454616e-07 4.79192679e-07 -2.23471773e-06
7 Ba core -9.50372128e-09 9.45837171e-08 2.74246805e-07
8 Ba core -2.17470298e-07 -6.64011743e-07 -1.63103559e-08
9 S core -1.46000520e-06 2.24639224e-06 2.22057149e-06
10 S core -2.20599989e-06 2.36996322e-06 -3.75961983e-06
11 S core -2.78212820e-06 5.33916570e-06 5.29028687e-07
12 S core 3.93562254e-06 4.62751489e-07 -3.03033436e-07
13 S core -2.53451328e-08 -8.14941245e-08 6.43416013e-07
14 S core 4.78484545e-07 -1.84658903e-07 -5.56075402e-07
15 S core -4.69331005e-07 -1.77707202e-07 7.18408832e-07
16 S core -1.77948691e-07 3.63773498e-08 6.40474493e-07
17 O core -1.00791279e-06 1.19745689e-06 -1.16218988e-07
18 O core -4.12531839e-08 -4.96818793e-07 -2.36392862e-06
19 O core -1.01632317e-07 -6.11404672e-06 -1.92711627e-06
20 O core 2.61626017e-05 6.99286484e-06 5.25505035e-06
21 O core 1.73655091e-05 -2.01007738e-05 3.87137360e-08
22 O core 1.84203939e-05 3.81282549e-06 8.96902934e-07
23 O core -7.94968032e-06 1.00981978e-05 -1.48397152e-05
24 O core -2.34512331e-05 -6.23644524e-06 2.37693429e-05
25 O core 5.13277130e-07 -2.75166331e-06 1.55952938e-06
26 O core 3.59881667e-07 -2.94541940e-06 -2.15145895e-07
27 O core 1.61648367e-06 5.49098755e-07 -2.16808879e-06
28 O core 2.25780179e-06 1.24114054e-06 2.84260430e-07
29 O core -5.65069226e-06 -7.92347394e-07 2.41269572e-06
30 O core 2.99106481e-06 -9.81450691e-06 9.98098080e-07
31 O core -4.90748170e-06 1.77539762e-05 2.64680794e-05
32 O core -6.15168418e-06 -5.50202812e-06 -3.15915832e-05
33 O core 1.86075738e-06 -5.32368106e-07 -1.01666819e-06
34 O core 1.63460815e-07 1.41218092e-07 -1.61139931e-06
35 O core -9.50059850e-07 -2.88181733e-07 -1.10039611e-07
36 O core 7.40228242e-08 -8.74487378e-07 -1.29069369e-06
37 O core 1.46974748e-07 4.69332413e-07 1.33748394e-06
38 O core 6.82839327e-07 1.74025286e-06 9.61822796e-07
39 O core -8.21240680e-07 -9.63272706e-08 -6.28402519e-08
40 O core 2.34135292e-07 -6.59459535e-07 -1.94605854e-07
41 O core -5.68300029e-07 -9.89729699e-08 1.12140433e-07
42 O core 7.61093616e-07 5.57259607e-07 -2.75324250e-07
43 O core 4.93209390e-07 5.02177647e-07 2.39220185e-07
44 O core -7.36680673e-08 3.24683902e-07 4.44316661e-07
45 O core 7.89033249e-07 -5.07073055e-08 -8.61442229e-07
46 O core -1.02383762e-06 -2.90588747e-07 -5.74514892e-07
47 O core -8.22240504e-08 -8.71021939e-08 -3.80913753e-07
48 O core 1.02162097e-07 1.71381279e-07 -1.21027575e-06
----------------------------------------------------------------------
Gnorm = 0.00112199
-------------------------------------------
TIMING BREAKDOWN
Routine No. calls Time
-------------------------------------------
input 1 0.01
calc energy 76 40.95
matrix inverter 2 0.08
-------------------------------------------
*** Mon Apr 02 20:42:23 ***
elapsed time for MARVIN run = 0.00 total = 41.20
*** MARVIN HAS FINISHED***
|