Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Pt QUIP_GAP_Xu_2003_Pt__MO_370837021112_000 fcc [3.942211627960205] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 13:39:52 -1645.667416 3.8420 MDMin: 1 13:40:49 -1646.649432 2.1829 MDMin: 2 13:41:40 -1647.141578 0.6113 MDMin: 3 13:42:08 -1647.190214 0.3811 MDMin: 4 13:43:00 -1647.230172 0.3344 MDMin: 5 13:43:49 -1647.239451 0.1421 MDMin: 6 13:44:25 -1647.249974 0.1166 MDMin: 7 13:45:22 -1647.257863 0.1227 MDMin: 8 13:46:12 -1647.260318 0.1535 MDMin: 9 13:46:58 -1647.261626 0.0885 MDMin: 10 13:47:46 -1647.263059 0.0760 MDMin: 11 13:48:24 -1647.263945 0.0705 MDMin: 12 13:49:09 -1647.265030 0.0639 MDMin: 13 13:50:04 -1647.266199 0.0552 MDMin: 14 13:50:42 -1647.266915 0.0690 MDMin: 15 13:51:22 -1647.267279 0.0480 MDMin: 16 13:52:14 -1647.267659 0.0438 MDMin: 17 13:53:05 -1647.268111 0.0477 MDMin: 18 13:53:46 -1647.268501 0.1185 MDMin: 19 13:54:13 -1647.268661 0.0999 MDMin: 20 13:54:48 -1647.268884 0.0363 MDMin: 21 13:55:40 -1647.269031 0.0742 MDMin: 22 13:56:17 -1647.269136 0.0342 MDMin: 23 13:56:59 -1647.269235 0.0664 MDMin: 24 13:57:30 -1647.269321 0.0497 MDMin: 25 13:57:54 -1647.269473 0.0357 MDMin: 26 13:58:21 -1647.269553 0.0390 MDMin: 27 13:59:02 -1647.269615 0.0395 MDMin: 28 13:59:46 -1647.269724 0.0431 MDMin: 29 14:00:26 -1647.269775 0.0388 MDMin: 30 14:01:19 -1647.269862 0.0409 MDMin: 31 14:01:41 -1647.269895 0.0414 MDMin: 32 14:02:33 -1647.269964 0.0421 MDMin: 33 14:03:30 -1647.270055 0.0506 MDMin: 34 14:04:19 -1647.270071 0.0492 MDMin: 35 14:04:54 -1647.270114 0.0422 MDMin: 36 14:05:35 -1647.270126 0.0424 MDMin: 37 14:06:14 -1647.270159 0.0490 MDMin: 38 14:07:03 -1647.270172 0.0473 MDMin: 39 14:07:44 -1647.270205 0.0415 MDMin: 40 14:08:18 -1647.270215 0.0416 MDMin: 41 14:08:55 -1647.270242 0.0463 MDMin: 42 14:09:26 -1647.270251 0.0448 MDMin: 43 14:10:02 -1647.270275 0.0406 MDMin: 44 14:10:39 -1647.270282 0.0407 MDMin: 45 14:11:07 -1647.270305 0.0438 MDMin: 46 14:11:38 -1647.270312 0.0405 MDMin: 47 14:12:05 -1647.270321 0.0439 MDMin: 48 14:12:35 -1647.270330 0.0402 MDMin: 49 14:12:58 -1647.270337 0.0403 MDMin: 50 14:13:16 -1647.270356 0.0461 MDMin: 51 14:13:38 -1647.270361 0.0447 MDMin: 52 14:13:52 -1647.270377 0.0391 MDMin: 53 14:14:05 -1647.270382 0.0392 MDMin: 54 14:14:17 -1647.270397 0.0391 MDMin: 55 14:14:31 -1647.270417 0.0476 MDMin: 56 14:14:44 -1647.270422 0.0458 MDMin: 57 14:14:56 -1647.270426 0.0473 MDMin: 58 14:15:11 -1647.270431 0.0443 MDMin: 59 14:15:24 -1647.270434 0.0465 MDMin: 60 14:15:44 -1647.270444 0.0541 MDMin: 61 14:16:00 -1647.270458 0.0700 MDMin: 62 14:16:19 -1647.270473 0.1121 MDMin: 63 14:16:37 -1647.270487 0.1904 MDMin: 64 14:16:52 -1647.270499 0.2828 MDMin: 65 14:17:11 -1647.270509 0.3589 MDMin: 66 14:17:24 -1647.270514 0.3570 MDMin: 67 14:17:36 -1647.270504 0.2766 MDMin: 68 14:17:48 -1647.270524 0.2606 MDMin: 69 14:18:01 -1647.270524 0.2214 MDMin: 70 14:18:13 -1647.270524 0.1799 MDMin: 71 14:18:27 -1647.270523 0.1510 MDMin: 72 14:18:39 -1647.270525 0.1553 MDMin: 73 14:18:52 -1647.270517 0.0824 MDMin: 74 14:19:04 -1647.270484 0.0741 MDMin: 75 14:19:17 -1647.270422 0.0616 MDMin: 76 14:19:29 -1647.270326 0.0488 MDMin: 77 14:19:42 -1647.270193 0.0428 MDMin: 78 14:19:54 -1647.270104 0.0400 MDMin: 79 14:20:07 -1647.270105 0.0423 MDMin: 80 14:20:20 -1647.270063 0.0528 MDMin: 81 14:20:32 -1647.270023 0.0611 MDMin: 82 14:20:44 -1647.269969 0.0837 MDMin: 83 14:20:57 -1647.269907 0.1212 MDMin: 84 14:21:09 -1647.269849 0.1636 MDMin: 85 14:21:21 -1647.269810 0.2077 MDMin: 86 14:21:33 -1647.269779 0.2512 MDMin: 87 14:21:45 -1647.269742 0.3073 MDMin: 88 14:21:57 -1647.269700 0.3692 MDMin: 89 14:22:09 -1647.269658 0.4142 MDMin: 90 14:22:21 -1647.269628 0.4208 MDMin: 91 14:22:33 -1647.269607 0.3976 MDMin: 92 14:22:45 -1647.269583 0.3540 MDMin: 93 14:22:57 -1647.269557 0.2993 MDMin: 94 14:23:09 -1647.269532 0.2459 MDMin: 95 14:23:22 -1647.269515 0.2083 MDMin: 96 14:23:34 -1647.269498 0.1761 MDMin: 97 14:23:47 -1647.269478 0.1489 MDMin: 98 14:23:59 -1647.269461 0.1350 MDMin: 99 14:24:11 -1647.269449 0.1171 MDMin: 100 14:24:23 -1647.269437 0.1164 MDMin: 101 14:24:36 -1647.269424 0.1148 MDMin: 102 14:24:48 -1647.269411 0.1189 MDMin: 103 14:25:00 -1647.269402 0.1098 MDMin: 104 14:25:12 -1647.269394 0.1069 MDMin: 105 14:25:25 -1647.269385 0.1032 MDMin: 106 14:25:37 -1647.269375 0.1073 MDMin: 107 14:25:49 -1647.269369 0.1055 MDMin: 108 14:26:02 -1647.269364 0.0912 MDMin: 109 14:26:14 -1647.269358 0.0871 MDMin: 110 14:26:26 -1647.269353 0.0927 MDMin: 111 14:26:38 -1647.269348 0.1084 MDMin: 112 14:26:50 -1647.269346 0.0746 MDMin: 113 14:27:03 -1647.269343 0.0711 MDMin: 114 14:27:15 -1647.269341 0.0786 MDMin: 115 14:27:27 -1647.269340 0.1052 MDMin: 116 14:27:39 -1647.269339 0.0846 MDMin: 117 14:27:51 -1647.269339 0.0890 MDMin: 118 14:28:03 -1647.269340 0.0954 MDMin: 119 14:28:16 -1647.269342 0.1029 MDMin: 120 14:28:28 -1647.269343 0.1089 MDMin: 121 14:28:40 -1647.269345 0.1143 MDMin: 122 14:28:53 -1647.269348 0.1217 MDMin: 123 14:29:05 -1647.269353 0.1310 MDMin: 124 14:29:18 -1647.269328 0.1312 MDMin: 125 14:29:30 -1647.269313 0.1239 MDMin: 126 14:29:42 -1647.269280 0.1114 MDMin: 127 14:29:54 -1647.269239 0.0899 MDMin: 128 14:30:06 -1647.269208 0.1373 MDMin: 129 14:30:18 -1647.269204 0.2271 MDMin: 130 14:30:30 -1647.269204 0.0961 MDMin: 131 14:30:42 -1647.269205 0.1288 MDMin: 132 14:30:54 -1647.269207 0.0418 MDMin: 133 14:31:06 -1647.269214 0.0406 MDMin: 134 14:31:18 -1647.269229 0.0560 MDMin: 135 14:31:30 -1647.269250 0.1245 MDMin: 136 14:31:41 -1647.269258 0.0358 MDMin: 137 14:31:53 -1647.269272 0.0343 MDMin: 138 14:32:05 -1647.269296 0.0436 MDMin: 139 14:32:17 -1647.269327 0.0866 MDMin: 140 14:32:29 -1647.269346 0.0782 MDMin: 141 14:32:41 -1647.269357 0.0462 MDMin: 142 14:32:53 -1647.269382 0.0524 MDMin: 143 14:33:05 -1647.269421 0.0637 MDMin: 144 14:33:16 -1647.269471 0.0810 MDMin: 145 14:33:28 -1647.269507 0.1213 MDMin: 146 14:33:40 -1647.269521 0.0993 MDMin: 147 14:33:52 -1647.269552 0.1130 MDMin: 148 14:34:04 -1647.269602 0.1364 MDMin: 149 14:34:16 -1647.269668 0.1701 MDMin: 150 14:34:27 -1647.269735 0.2479 MDMin: 151 14:34:39 -1647.269765 0.2201 MDMin: 152 14:34:51 -1647.269782 0.2266 MDMin: 153 14:35:03 -1647.269822 0.2415 MDMin: 154 14:35:15 -1647.269886 0.2550 MDMin: 155 14:35:27 -1647.269973 0.2511 MDMin: 156 14:35:39 -1647.270066 0.4014 MDMin: 157 14:35:51 -1647.270091 0.2258 MDMin: 158 14:36:03 -1647.270118 0.2175 MDMin: 159 14:36:15 -1647.270170 0.2012 MDMin: 160 14:36:27 -1647.270245 0.1770 MDMin: 161 14:36:39 -1647.270305 0.2598 MDMin: 162 14:36:51 -1647.270324 0.1509 MDMin: 163 14:37:03 -1647.270377 0.1363 MDMin: 164 14:37:15 -1647.270454 0.1184 MDMin: 165 14:37:27 -1647.270520 0.2269 MDMin: 166 14:37:39 -1647.270541 0.1001 MDMin: 167 14:37:51 -1647.270593 0.0914 MDMin: 168 14:38:03 -1647.270677 0.0808 MDMin: 169 14:38:15 -1647.270794 0.0848 MDMin: 170 14:38:26 -1647.270934 0.1216 MDMin: 171 14:38:38 -1647.271007 0.1868 MDMin: 172 14:38:50 -1647.271027 0.0998 MDMin: 173 14:39:02 -1647.271087 0.1050 MDMin: 174 14:39:13 -1647.271147 0.1149 MDMin: 175 14:39:25 -1647.271190 0.1156 MDMin: 176 14:39:37 -1647.271230 0.1205 MDMin: 177 14:39:49 -1647.271282 0.1277 MDMin: 178 14:40:00 -1647.271343 0.1370 MDMin: 179 14:40:12 -1647.271395 0.1462 MDMin: 180 14:40:24 -1647.271435 0.1545 MDMin: 181 14:40:36 -1647.271482 0.1650 MDMin: 182 14:40:48 -1647.271538 0.1790 MDMin: 183 14:40:59 -1647.271595 0.1943 MDMin: 184 14:41:11 -1647.271641 0.2075 MDMin: 185 14:41:23 -1647.271684 0.2200 MDMin: 186 14:41:35 -1647.271735 0.2349 MDMin: 187 14:41:47 -1647.271792 0.2507 MDMin: 188 14:41:58 -1647.271842 0.2635 MDMin: 189 14:42:10 -1647.271886 0.2733 MDMin: 190 14:42:22 -1647.271933 0.2797 MDMin: 191 14:42:34 -1647.271986 0.2804 MDMin: 192 14:42:46 -1647.272038 0.2757 MDMin: 193 14:42:57 -1647.272082 0.2677 MDMin: 194 14:43:09 -1647.272125 0.2567 MDMin: 195 14:43:21 -1647.272176 0.2405 MDMin: 196 14:43:33 -1647.272228 0.2217 MDMin: 197 14:43:45 -1647.272272 0.2085 MDMin: 198 14:43:57 -1647.272313 0.1969 MDMin: 199 14:44:09 -1647.272364 0.1828 MDMin: 200 14:44:20 -1647.272418 0.1682 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1647.488422 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1652258722099305 Migration Energy: -0.08589184985976317 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 14:47:06 -3224.079503 3.8480 MDMin: 1 14:47:28 -3225.064039 2.1861 MDMin: 2 14:47:51 -3225.558122 0.6127 MDMin: 3 14:48:14 -3225.606784 0.3802 MDMin: 4 14:48:37 -3225.646903 0.3329 MDMin: 5 14:48:59 -3225.656052 0.1450 MDMin: 6 14:49:22 -3225.666576 0.1180 MDMin: 7 14:49:45 -3225.674396 0.1274 MDMin: 8 14:50:08 -3225.676960 0.1393 MDMin: 9 14:50:31 -3225.678187 0.0802 MDMin: 10 14:50:53 -3225.679646 0.0781 MDMin: 11 14:51:16 -3225.680648 0.0704 MDMin: 12 14:51:40 -3225.681800 0.0640 MDMin: 13 14:52:02 -3225.682945 0.0597 MDMin: 14 14:52:25 -3225.683598 0.0547 MDMin: 15 14:52:48 -3225.683967 0.0504 MDMin: 16 14:53:11 -3225.684472 0.0462 MDMin: 17 14:53:34 -3225.685128 0.0413 MDMin: 18 14:53:57 -3225.685812 0.1056 MDMin: 19 14:54:20 -3225.686068 0.0643 MDMin: 20 14:54:43 -3225.686368 0.0367 MDMin: 21 14:55:06 -3225.686504 0.0336 MDMin: 22 14:55:29 -3225.686717 0.0572 MDMin: 23 14:55:52 -3225.686860 0.0416 MDMin: 24 14:56:15 -3225.687082 0.0345 MDMin: 25 14:56:38 -3225.687208 0.0378 MDMin: 26 14:57:01 -3225.687300 0.0354 MDMin: 27 14:57:24 -3225.687381 0.0381 MDMin: 28 14:57:47 -3225.687456 0.0368 MDMin: 29 14:58:10 -3225.687523 0.0390 MDMin: 30 14:58:33 -3225.687588 0.0399 MDMin: 31 14:58:55 -3225.687701 0.0439 MDMin: 32 14:59:18 -3225.687755 0.0419 MDMin: 33 14:59:41 -3225.687854 0.0402 MDMin: 34 15:00:04 -3225.687893 0.0407 MDMin: 35 15:00:27 -3225.687971 0.0429 MDMin: 36 15:00:50 -3225.688003 0.0411 MDMin: 37 15:01:13 -3225.688069 0.0404 MDMin: 38 15:01:36 -3225.688093 0.0408 MDMin: 39 15:01:59 -3225.688150 0.0413 MDMin: 40 15:02:22 -3225.688171 0.0398 MDMin: 41 15:02:45 -3225.688220 0.0404 MDMin: 42 15:03:08 -3225.688237 0.0407 MDMin: 43 15:03:31 -3225.688280 0.0396 MDMin: 44 15:03:54 -3225.688295 0.0384 MDMin: 45 15:04:16 -3225.688333 0.0403 MDMin: 46 15:04:39 -3225.688346 0.0406 MDMin: 47 15:05:02 -3225.688381 0.0380 MDMin: 48 15:05:25 -3225.688392 0.0370 MDMin: 49 15:05:48 -3225.688424 0.0401 MDMin: 50 15:06:11 -3225.688434 0.0404 MDMin: 51 15:06:34 -3225.688464 0.0366 MDMin: 52 15:06:57 -3225.688474 0.0356 MDMin: 53 15:07:20 -3225.688501 0.0400 MDMin: 54 15:07:43 -3225.688510 0.0402 MDMin: 55 15:08:07 -3225.688535 0.0352 MDMin: 56 15:08:30 -3225.688543 0.0347 MDMin: 57 15:08:53 -3225.688566 0.0398 MDMin: 58 15:09:17 -3225.688574 0.0401 MDMin: 59 15:09:40 -3225.688596 0.0349 MDMin: 60 15:10:04 -3225.688603 0.0404 MDMin: 61 15:10:28 -3225.688612 0.0350 MDMin: 62 15:10:51 -3225.688621 0.0404 MDMin: 63 15:11:15 -3225.688629 0.0351 MDMin: 64 15:11:38 -3225.688637 0.0404 MDMin: 65 15:12:01 -3225.688644 0.0406 MDMin: 66 15:12:24 -3225.688663 0.0356 MDMin: 67 15:12:47 -3225.688668 0.0352 MDMin: 68 15:13:11 -3225.688683 0.0401 MDMin: 69 15:13:34 -3225.688689 0.0403 MDMin: 70 15:13:58 -3225.688704 0.0407 MDMin: 71 15:14:22 -3225.688727 0.0380 MDMin: 72 15:14:45 -3225.688731 0.0408 MDMin: 73 15:15:08 -3225.688736 0.0409 MDMin: 74 15:15:31 -3225.688748 0.0411 MDMin: 75 15:15:55 -3225.688767 0.0445 MDMin: 76 15:16:18 -3225.688787 0.0613 MDMin: 77 15:16:42 -3225.688806 0.1083 MDMin: 78 15:17:05 -3225.688824 0.1824 MDMin: 79 15:17:28 -3225.688838 0.2654 MDMin: 80 15:17:51 -3225.688848 0.3409 MDMin: 81 15:18:14 -3225.688850 0.3555 MDMin: 82 15:18:37 -3225.688862 0.3549 MDMin: 83 15:19:01 -3225.688865 0.3327 MDMin: 84 15:19:24 -3225.688869 0.2815 MDMin: 85 15:19:47 -3225.688872 0.2208 MDMin: 86 15:20:10 -3225.688875 0.2006 MDMin: 87 15:20:34 -3225.688876 0.1853 MDMin: 88 15:20:57 -3225.688878 0.1592 MDMin: 89 15:21:20 -3225.688879 0.1544 MDMin: 90 15:21:44 -3225.688821 0.0790 MDMin: 91 15:22:07 -3225.688792 0.0745 MDMin: 92 15:22:31 -3225.688724 0.0653 MDMin: 93 15:22:54 -3225.688618 0.0532 MDMin: 94 15:23:18 -3225.688475 0.0430 MDMin: 95 15:23:41 -3225.688355 0.0418 MDMin: 96 15:24:04 -3225.688322 0.0418 MDMin: 97 15:24:27 -3225.688255 0.0498 MDMin: 98 15:24:50 -3225.688170 0.0774 MDMin: 99 15:25:13 -3225.688080 0.1273 MDMin: 100 15:25:37 -3225.688004 0.1877 MDMin: 101 15:26:00 -3225.687957 0.2471 MDMin: 102 15:26:23 -3225.687926 0.2923 MDMin: 103 15:26:46 -3225.687893 0.3438 MDMin: 104 15:27:08 -3225.687861 0.3900 MDMin: 105 15:27:31 -3225.687835 0.4151 MDMin: 106 15:27:54 -3225.687816 0.4193 MDMin: 107 15:28:18 -3225.687796 0.4059 MDMin: 108 15:28:41 -3225.687774 0.3705 MDMin: 109 15:29:05 -3225.687754 0.3312 MDMin: 110 15:29:28 -3225.687740 0.2977 MDMin: 111 15:29:52 -3225.687726 0.2618 MDMin: 112 15:30:16 -3225.687709 0.2185 MDMin: 113 15:30:39 -3225.687694 0.1998 MDMin: 114 15:31:03 -3225.687684 0.1613 MDMin: 115 15:31:26 -3225.687674 0.1420 MDMin: 116 15:31:49 -3225.687663 0.1519 MDMin: 117 15:32:12 -3225.687652 0.1791 MDMin: 118 15:32:36 -3225.687645 0.1467 MDMin: 119 15:32:58 -3225.687639 0.1228 MDMin: 120 15:33:22 -3225.687632 0.1265 MDMin: 121 15:33:45 -3225.687626 0.1530 MDMin: 122 15:34:08 -3225.687622 0.1441 MDMin: 123 15:34:32 -3225.687620 0.1023 MDMin: 124 15:34:55 -3225.687617 0.1011 MDMin: 125 15:35:18 -3225.687615 0.1240 MDMin: 126 15:35:41 -3225.687615 0.1473 MDMin: 127 15:36:04 -3225.687615 0.0859 MDMin: 128 15:36:28 -3225.687616 0.0816 MDMin: 129 15:36:51 -3225.687619 0.0986 MDMin: 130 15:37:14 -3225.687623 0.1380 MDMin: 131 15:37:37 -3225.687625 0.0866 MDMin: 132 15:38:01 -3225.687629 0.0902 MDMin: 133 15:38:24 -3225.687635 0.0961 MDMin: 134 15:38:48 -3225.687643 0.1102 MDMin: 135 15:39:11 -3225.687649 0.1094 MDMin: 136 15:39:35 -3225.687654 0.1132 MDMin: 137 15:39:58 -3225.687662 0.1196 MDMin: 138 15:40:22 -3225.687650 0.1328 MDMin: 139 15:40:45 -3225.687628 0.1199 MDMin: 140 15:41:09 -3225.687583 0.1014 MDMin: 141 15:41:32 -3225.687523 0.0802 MDMin: 142 15:41:56 -3225.687470 0.0701 MDMin: 143 15:42:20 -3225.687451 0.2885 MDMin: 144 15:42:43 -3225.687450 0.1167 MDMin: 145 15:43:06 -3225.687452 0.1793 MDMin: 146 15:43:30 -3225.687453 0.0699 MDMin: 147 15:43:54 -3225.687458 0.0987 MDMin: 148 15:44:17 -3225.687462 0.0555 MDMin: 149 15:44:40 -3225.687470 0.0546 MDMin: 150 15:45:04 -3225.687485 0.0578 MDMin: 151 15:45:28 -3225.687502 0.0960 MDMin: 152 15:45:51 -3225.687512 0.0545 MDMin: 153 15:46:14 -3225.687524 0.0504 MDMin: 154 15:46:38 -3225.687543 0.0524 MDMin: 155 15:47:02 -3225.687569 0.0865 MDMin: 156 15:47:26 -3225.687590 0.1092 MDMin: 157 15:47:49 -3225.687604 0.0756 MDMin: 158 15:48:13 -3225.687625 0.0845 MDMin: 159 15:48:36 -3225.687655 0.0986 MDMin: 160 15:49:00 -3225.687687 0.1407 MDMin: 161 15:49:23 -3225.687709 0.1240 MDMin: 162 15:49:46 -3225.687729 0.1336 MDMin: 163 15:50:09 -3225.687758 0.1468 MDMin: 164 15:50:32 -3225.687794 0.1620 MDMin: 165 15:50:56 -3225.687826 0.1735 MDMin: 166 15:51:20 -3225.687849 0.1789 MDMin: 167 15:51:43 -3225.687877 0.1848 MDMin: 168 15:52:07 -3225.687915 0.1896 MDMin: 169 15:52:30 -3225.687953 0.1910 MDMin: 170 15:52:54 -3225.687981 0.1885 MDMin: 171 15:53:17 -3225.688008 0.1848 MDMin: 172 15:53:40 -3225.688046 0.1791 MDMin: 173 15:54:03 -3225.688089 0.1743 MDMin: 174 15:54:27 -3225.688122 0.1686 MDMin: 175 15:54:50 -3225.688149 0.1632 MDMin: 176 15:55:13 -3225.688187 0.1562 MDMin: 177 15:55:37 -3225.688235 0.1478 MDMin: 178 15:56:00 -3225.688275 0.1528 MDMin: 179 15:56:23 -3225.688303 0.1342 MDMin: 180 15:56:47 -3225.688341 0.1275 MDMin: 181 15:57:10 -3225.688392 0.1194 MDMin: 182 15:57:33 -3225.688439 0.1547 MDMin: 183 15:57:56 -3225.688469 0.1080 MDMin: 184 15:58:20 -3225.688505 0.1032 MDMin: 185 15:58:43 -3225.688557 0.0975 MDMin: 186 15:59:07 -3225.688610 0.1423 MDMin: 187 15:59:30 -3225.688644 0.0926 MDMin: 188 15:59:54 -3225.688677 0.0854 MDMin: 189 16:00:17 -3225.688726 0.0846 MDMin: 190 16:00:41 -3225.688783 0.1196 MDMin: 191 16:01:04 -3225.688827 0.1223 MDMin: 192 16:01:27 -3225.688858 0.0937 MDMin: 193 16:01:51 -3225.688903 0.0976 MDMin: 194 16:02:14 -3225.688963 0.1033 MDMin: 195 16:02:38 -3225.689017 0.1444 MDMin: 196 16:03:01 -3225.689051 0.1130 MDMin: 197 16:03:24 -3225.689090 0.1180 MDMin: 198 16:03:47 -3225.689146 0.1257 MDMin: 199 16:04:10 -3225.689205 0.1376 MDMin: 200 16:04:33 -3225.689247 0.1426 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3225.906527 Iterations: 14 Function evaluations: 28 Formation Energy: 2.156860805589531 Migration Energy: -0.08569964773278116 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:18 -5578.759868 3.8488 MDMin: 1 16:09:59 -5579.744811 2.1865 MDMin: 2 16:10:39 -5580.239263 0.6126 MDMin: 3 16:11:18 -5580.288077 0.3810 MDMin: 4 16:11:57 -5580.328296 0.3344 MDMin: 5 16:12:36 -5580.337482 0.1460 MDMin: 6 16:13:15 -5580.348046 0.1177 MDMin: 7 16:13:54 -5580.355964 0.1269 MDMin: 8 16:14:33 -5580.358602 0.1422 MDMin: 9 16:15:12 -5580.359890 0.0800 MDMin: 10 16:15:51 -5580.361385 0.0774 MDMin: 11 16:16:31 -5580.362413 0.0714 MDMin: 12 16:17:11 -5580.363586 0.0651 MDMin: 13 16:17:50 -5580.364752 0.0598 MDMin: 14 16:18:30 -5580.365420 0.0558 MDMin: 15 16:19:08 -5580.365798 0.0515 MDMin: 16 16:19:48 -5580.366310 0.0472 MDMin: 17 16:20:27 -5580.366973 0.0432 MDMin: 18 16:21:06 -5580.367651 0.1038 MDMin: 19 16:21:45 -5580.367905 0.0646 MDMin: 20 16:22:24 -5580.368189 0.0382 MDMin: 21 16:23:03 -5580.368332 0.0351 MDMin: 22 16:23:42 -5580.368555 0.0611 MDMin: 23 16:24:21 -5580.368710 0.0432 MDMin: 24 16:25:01 -5580.368951 0.0355 MDMin: 25 16:25:40 -5580.369093 0.0396 MDMin: 26 16:26:19 -5580.369198 0.0347 MDMin: 27 16:26:58 -5580.369290 0.0389 MDMin: 28 16:27:36 -5580.369377 0.0394 MDMin: 29 16:28:15 -5580.369524 0.0426 MDMin: 30 16:28:55 -5580.369603 0.0407 MDMin: 31 16:29:34 -5580.369736 0.0403 MDMin: 32 16:30:13 -5580.369795 0.0406 MDMin: 33 16:30:53 -5580.369905 0.0427 MDMin: 34 16:31:32 -5580.369952 0.0410 MDMin: 35 16:32:11 -5580.369996 0.0431 MDMin: 36 16:32:50 -5580.370040 0.0412 MDMin: 37 16:33:29 -5580.370079 0.0428 MDMin: 38 16:34:08 -5580.370119 0.0412 MDMin: 39 16:34:46 -5580.370154 0.0424 MDMin: 40 16:35:25 -5580.370190 0.0401 MDMin: 41 16:36:03 -5580.370260 0.0405 MDMin: 42 16:36:42 -5580.370286 0.0407 MDMin: 43 16:37:20 -5580.370347 0.0390 MDMin: 44 16:37:59 -5580.370367 0.0377 MDMin: 45 16:38:37 -5580.370418 0.0403 MDMin: 46 16:39:15 -5580.370437 0.0406 MDMin: 47 16:39:53 -5580.370485 0.0376 MDMin: 48 16:40:32 -5580.370501 0.0365 MDMin: 49 16:41:09 -5580.370543 0.0403 MDMin: 50 16:41:48 -5580.370557 0.0405 MDMin: 51 16:42:26 -5580.370596 0.0362 MDMin: 52 16:43:04 -5580.370609 0.0355 MDMin: 53 16:43:42 -5580.370644 0.0402 MDMin: 54 16:44:20 -5580.370656 0.0405 MDMin: 55 16:44:59 -5580.370689 0.0356 MDMin: 56 16:45:37 -5580.370700 0.0358 MDMin: 57 16:46:16 -5580.370731 0.0401 MDMin: 58 16:46:55 -5580.370741 0.0403 MDMin: 59 16:47:33 -5580.370770 0.0359 MDMin: 60 16:48:12 -5580.370779 0.0361 MDMin: 61 16:48:50 -5580.370807 0.0400 MDMin: 62 16:49:29 -5580.370816 0.0402 MDMin: 63 16:50:07 -5580.370841 0.0361 MDMin: 64 16:50:45 -5580.370850 0.0363 MDMin: 65 16:51:24 -5580.370873 0.0399 MDMin: 66 16:52:02 -5580.370881 0.0400 MDMin: 67 16:52:41 -5580.370904 0.0362 MDMin: 68 16:53:20 -5580.370911 0.0402 MDMin: 69 16:53:59 -5580.370922 0.0363 MDMin: 70 16:54:38 -5580.370931 0.0402 MDMin: 71 16:55:16 -5580.370940 0.0403 MDMin: 72 16:55:55 -5580.370961 0.0361 MDMin: 73 16:56:35 -5580.370968 0.0362 MDMin: 74 16:57:13 -5580.370986 0.0398 MDMin: 75 16:57:53 -5580.370992 0.0399 MDMin: 76 16:58:32 -5580.371009 0.0401 MDMin: 77 16:59:11 -5580.371037 0.0401 MDMin: 78 16:59:49 -5580.371071 0.0446 MDMin: 79 17:00:28 -5580.371105 0.0635 MDMin: 80 17:01:06 -5580.371134 0.1067 MDMin: 81 17:01:44 -5580.371156 0.1643 MDMin: 82 17:02:23 -5580.371169 0.2191 MDMin: 83 17:03:02 -5580.371179 0.2496 MDMin: 84 17:03:40 -5580.371189 0.2928 MDMin: 85 17:04:19 -5580.371200 0.3333 MDMin: 86 17:04:57 -5580.371211 0.3575 MDMin: 87 17:05:35 -5580.371219 0.3461 MDMin: 88 17:06:14 -5580.371226 0.3308 MDMin: 89 17:06:53 -5580.371232 0.3008 MDMin: 90 17:07:32 -5580.371239 0.2548 MDMin: 91 17:08:10 -5580.371245 0.2177 MDMin: 92 17:08:49 -5580.371248 0.1984 MDMin: 93 17:09:27 -5580.371252 0.1775 MDMin: 94 17:10:06 -5580.371256 0.1515 MDMin: 95 17:10:45 -5580.371261 0.1538 MDMin: 96 17:11:24 -5580.371264 0.1664 MDMin: 97 17:12:03 -5580.371253 0.0717 MDMin: 98 17:12:42 -5580.371223 0.0674 MDMin: 99 17:13:21 -5580.371159 0.0595 MDMin: 100 17:13:59 -5580.371054 0.0488 MDMin: 101 17:14:38 -5580.370904 0.0416 MDMin: 102 17:15:16 -5580.370726 0.0403 MDMin: 103 17:15:55 -5580.370626 0.0595 MDMin: 104 17:16:35 -5580.370614 0.0656 MDMin: 105 17:17:13 -5580.370572 0.0868 MDMin: 106 17:17:52 -5580.370535 0.1085 MDMin: 107 17:18:31 -5580.370487 0.1412 MDMin: 108 17:19:09 -5580.370433 0.1922 MDMin: 109 17:19:48 -5580.370386 0.2494 MDMin: 110 17:20:27 -5580.370354 0.2994 MDMin: 111 17:21:05 -5580.370331 0.3372 MDMin: 112 17:21:44 -5580.370304 0.3755 MDMin: 113 17:22:23 -5580.370276 0.4057 MDMin: 114 17:23:01 -5580.370252 0.4089 MDMin: 115 17:23:39 -5580.370237 0.3910 MDMin: 116 17:24:17 -5580.370222 0.3666 MDMin: 117 17:24:55 -5580.370204 0.3305 MDMin: 118 17:25:34 -5580.370187 0.2885 MDMin: 119 17:26:12 -5580.370176 0.2557 MDMin: 120 17:26:50 -5580.370166 0.2266 MDMin: 121 17:27:28 -5580.370154 0.1928 MDMin: 122 17:28:06 -5580.370142 0.1842 MDMin: 123 17:28:44 -5580.370134 0.1494 MDMin: 124 17:29:23 -5580.370128 0.1284 MDMin: 125 17:30:01 -5580.370121 0.1204 MDMin: 126 17:30:39 -5580.370113 0.1418 MDMin: 127 17:31:17 -5580.370108 0.1475 MDMin: 128 17:31:55 -5580.370106 0.0989 MDMin: 129 17:32:33 -5580.370103 0.0960 MDMin: 130 17:33:12 -5580.370101 0.1112 MDMin: 131 17:33:50 -5580.370100 0.1480 MDMin: 132 17:34:28 -5580.370100 0.0839 MDMin: 133 17:35:06 -5580.370101 0.0850 MDMin: 134 17:35:44 -5580.370104 0.0903 MDMin: 135 17:36:23 -5580.370108 0.1223 MDMin: 136 17:37:01 -5580.370111 0.1008 MDMin: 137 17:37:39 -5580.370114 0.1042 MDMin: 138 17:38:17 -5580.370120 0.1105 MDMin: 139 17:38:55 -5580.370129 0.1193 MDMin: 140 17:39:33 -5580.370137 0.1278 MDMin: 141 17:40:12 -5580.370142 0.1309 MDMin: 142 17:40:50 -5580.370149 0.1372 MDMin: 143 17:41:28 -5580.370117 0.1368 MDMin: 144 17:42:06 -5580.370093 0.1237 MDMin: 145 17:42:44 -5580.370043 0.1006 MDMin: 146 17:43:22 -5580.369979 0.0795 MDMin: 147 17:44:01 -5580.369924 0.1095 MDMin: 148 17:44:39 -5580.369909 0.3194 MDMin: 149 17:45:18 -5580.369908 0.1108 MDMin: 150 17:45:56 -5580.369909 0.1851 MDMin: 151 17:46:34 -5580.369910 0.0678 MDMin: 152 17:47:12 -5580.369916 0.0937 MDMin: 153 17:47:50 -5580.369922 0.0516 MDMin: 154 17:48:29 -5580.369930 0.0511 MDMin: 155 17:49:07 -5580.369945 0.0540 MDMin: 156 17:49:45 -5580.369964 0.0827 MDMin: 157 17:50:23 -5580.369978 0.0600 MDMin: 158 17:51:01 -5580.369991 0.0491 MDMin: 159 17:51:40 -5580.370013 0.0488 MDMin: 160 17:52:18 -5580.370043 0.0787 MDMin: 161 17:52:56 -5580.370068 0.0977 MDMin: 162 17:53:34 -5580.370086 0.0643 MDMin: 163 17:54:12 -5580.370111 0.0719 MDMin: 164 17:54:50 -5580.370146 0.0833 MDMin: 165 17:55:28 -5580.370183 0.1218 MDMin: 166 17:56:06 -5580.370210 0.1055 MDMin: 167 17:56:45 -5580.370236 0.1149 MDMin: 168 17:57:23 -5580.370271 0.1284 MDMin: 169 17:58:01 -5580.370313 0.1434 MDMin: 170 17:58:39 -5580.370351 0.1558 MDMin: 171 17:59:17 -5580.370380 0.1645 MDMin: 172 17:59:55 -5580.370415 0.1734 MDMin: 173 18:00:33 -5580.370459 0.1822 MDMin: 174 18:01:12 -5580.370503 0.1880 MDMin: 175 18:01:50 -5580.370538 0.1899 MDMin: 176 18:02:28 -5580.370573 0.1897 MDMin: 177 18:03:06 -5580.370617 0.1871 MDMin: 178 18:03:44 -5580.370666 0.1814 MDMin: 179 18:04:22 -5580.370706 0.1780 MDMin: 180 18:05:00 -5580.370741 0.1739 MDMin: 181 18:05:39 -5580.370786 0.1681 MDMin: 182 18:06:17 -5580.370839 0.1604 MDMin: 183 18:06:55 -5580.370885 0.1535 MDMin: 184 18:07:33 -5580.370921 0.1480 MDMin: 185 18:08:11 -5580.370966 0.1407 MDMin: 186 18:08:49 -5580.371022 0.1321 MDMin: 187 18:09:27 -5580.371074 0.1461 MDMin: 188 18:10:05 -5580.371112 0.1196 MDMin: 189 18:10:44 -5580.371155 0.1141 MDMin: 190 18:11:22 -5580.371212 0.1075 MDMin: 191 18:12:00 -5580.371270 0.1374 MDMin: 192 18:12:38 -5580.371312 0.0974 MDMin: 193 18:13:16 -5580.371353 0.0936 MDMin: 194 18:13:54 -5580.371409 0.0890 MDMin: 195 18:14:32 -5580.371471 0.1234 MDMin: 196 18:15:10 -5580.371519 0.1119 MDMin: 197 18:15:48 -5580.371558 0.0886 MDMin: 198 18:16:27 -5580.371611 0.0920 MDMin: 199 18:17:05 -5580.371676 0.1081 MDMin: 200 18:17:43 -5580.371732 0.1291 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5580.590385 Iterations: 14 Function evaluations: 28 Formation Energy: 2.1532095495513204 Migration Energy: -0.08879596608585416 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, -0.08589184985976317, 2.1652258722099305] [5, -0.08569964773278116, 2.156860805589531] [6, -0.08879596608585416, 2.1532095495513204] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.08589184985976317, -0.08569964773278116] Fitting Results: (array([-0.08549799, -0.02520684]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.08569964773278116, -0.08879596608585416] Fitting Results: (array([-0.09304915, 0.91868786]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.08589184985976317, -0.08569964773278116, -0.08879596608585416] Fitting Results: (array([-0.08881908, 0.21482364]), array([3.09043226e-06]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.1652258722099305, 2.156860805589531] Fitting Results: (array([2.14808434, 1.09705792]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.156860805589531, 2.1532095495513204] Fitting Results: (array([2.14819409, 1.0833397 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.1652258722099305, 2.156860805589531, 2.1532095495513204] Fitting Results: (array([2.14813261, 1.0935694 ]), array([6.52780643e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [-0.09304915063677863, 0.00423007530853424] Vacancy Formation Energy: [2.1481940879603716, 6.147833804792668e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" -0.09304915063677863 "source-unit" "eV" "source-std-uncert-value" 0.00423007530853424 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.1481940879603716 "source-unit" "eV" "source-std-uncert-value" 6.147833804792668e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -25.875572648271852 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } ]