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: W EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 bcc [3.164849452674389] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:11:31 -2174.938179 1.5615 MDMin: 1 12:11:31 -2175.324053 1.1095 MDMin: 2 12:11:31 -2175.715922 0.3809 MDMin: 3 12:11:31 -2175.731075 0.4183 MDMin: 4 12:11:31 -2175.757660 0.1980 MDMin: 5 12:11:31 -2175.756950 0.2157 MDMin: 6 12:11:32 -2175.765071 0.1007 MDMin: 7 12:11:32 -2175.764986 0.1219 MDMin: 8 12:11:32 -2175.767546 0.0576 MDMin: 9 12:11:32 -2175.767744 0.0720 MDMin: 10 12:11:32 -2175.768568 0.0370 MDMin: 11 12:11:32 -2175.768776 0.0410 MDMin: 12 12:11:32 -2175.769035 0.0222 MDMin: 13 12:11:32 -2175.769184 0.0227 MDMin: 14 12:11:33 -2175.769267 0.0133 MDMin: 15 12:11:33 -2175.769359 0.0149 MDMin: 16 12:11:33 -2175.769408 0.0106 MDMin: 17 12:11:33 -2175.769447 0.0109 MDMin: 18 12:11:33 -2175.769480 0.0137 MDMin: 19 12:11:34 -2175.769497 0.0135 MDMin: 20 12:11:34 -2175.769506 0.0127 MDMin: 21 12:11:34 -2175.769515 0.0132 MDMin: 22 12:11:35 -2175.769524 0.0140 MDMin: 23 12:11:35 -2175.769529 0.0147 MDMin: 24 12:11:35 -2175.769532 0.0152 MDMin: 25 12:11:36 -2175.769536 0.0159 MDMin: 26 12:11:36 -2175.769539 0.0169 MDMin: 27 12:11:37 -2175.769540 0.0178 MDMin: 28 12:11:37 -2175.769541 0.0185 MDMin: 29 12:11:38 -2175.769541 0.0194 MDMin: 30 12:11:39 -2175.769541 0.0231 MDMin: 31 12:11:40 -2175.769541 0.0277 MDMin: 32 12:11:40 -2175.769540 0.0320 MDMin: 33 12:11:40 -2175.769539 0.0375 MDMin: 34 12:11:41 -2175.769538 0.0458 MDMin: 35 12:11:42 -2175.769536 0.0555 MDMin: 36 12:11:42 -2175.769535 0.0651 MDMin: 37 12:11:43 -2175.769533 0.0760 MDMin: 38 12:11:43 -2175.769531 0.0907 MDMin: 39 12:11:44 -2175.769529 0.1081 MDMin: 40 12:11:44 -2175.769527 0.1254 MDMin: 41 12:11:45 -2175.769525 0.1431 MDMin: 42 12:11:46 -2175.769523 0.1639 MDMin: 43 12:11:47 -2175.769521 0.1867 MDMin: 44 12:11:47 -2175.769519 0.2077 MDMin: 45 12:11:48 -2175.769517 0.2261 MDMin: 46 12:11:49 -2175.769514 0.2434 MDMin: 47 12:11:49 -2175.769512 0.2578 MDMin: 48 12:11:50 -2175.769510 0.2668 MDMin: 49 12:11:51 -2175.769508 0.2703 MDMin: 50 12:11:51 -2175.769506 0.2690 MDMin: 51 12:11:52 -2175.769503 0.2621 MDMin: 52 12:11:52 -2175.769501 0.2511 MDMin: 53 12:11:53 -2175.769499 0.2380 MDMin: 54 12:11:53 -2175.769497 0.2221 MDMin: 55 12:11:54 -2175.769495 0.2035 MDMin: 56 12:11:54 -2175.769492 0.1855 MDMin: 57 12:11:55 -2175.769490 0.1693 MDMin: 58 12:11:56 -2175.769488 0.1526 MDMin: 59 12:11:56 -2175.769486 0.1355 MDMin: 60 12:11:57 -2175.769484 0.1209 MDMin: 61 12:11:58 -2175.769482 0.1087 MDMin: 62 12:11:58 -2175.769479 0.0966 MDMin: 63 12:11:59 -2175.769477 0.0847 MDMin: 64 12:12:00 -2175.769475 0.0751 MDMin: 65 12:12:00 -2175.769473 0.0673 MDMin: 66 12:12:01 -2175.769471 0.0596 MDMin: 67 12:12:01 -2175.769468 0.0520 MDMin: 68 12:12:02 -2175.769466 0.0461 MDMin: 69 12:12:02 -2175.769464 0.0414 MDMin: 70 12:12:03 -2175.769462 0.0366 MDMin: 71 12:12:04 -2175.769460 0.0319 MDMin: 72 12:12:04 -2175.769458 0.0283 MDMin: 73 12:12:05 -2175.769456 0.0255 MDMin: 74 12:12:05 -2175.769454 0.0225 MDMin: 75 12:12:06 -2175.769452 0.0196 MDMin: 76 12:12:07 -2175.769357 0.1478 MDMin: 77 12:12:08 -2175.769245 0.1505 MDMin: 78 12:12:08 -2175.769070 0.1515 MDMin: 79 12:12:09 -2175.768944 0.1492 MDMin: 80 12:12:10 -2175.768875 0.1466 MDMin: 81 12:12:10 -2175.768784 0.1417 MDMin: 82 12:12:11 -2175.768643 0.1308 MDMin: 83 12:12:11 -2175.768536 0.1204 MDMin: 84 12:12:12 -2175.768477 0.1142 MDMin: 85 12:12:13 -2175.768407 0.1064 MDMin: 86 12:12:13 -2175.768298 0.0932 MDMin: 87 12:12:14 -2175.768205 0.0818 MDMin: 88 12:12:14 -2175.768151 0.0773 MDMin: 89 12:12:15 -2175.768102 0.0847 MDMin: 90 12:12:15 -2175.768022 0.0981 MDMin: 91 12:12:16 -2175.767944 0.1141 MDMin: 92 12:12:17 -2175.767896 0.1258 MDMin: 93 12:12:18 -2175.767860 0.1358 MDMin: 94 12:12:18 -2175.767807 0.1523 MDMin: 95 12:12:19 -2175.767749 0.1732 MDMin: 96 12:12:19 -2175.767711 0.1890 MDMin: 97 12:12:20 -2175.767684 0.2009 MDMin: 98 12:12:21 -2175.767650 0.2165 MDMin: 99 12:12:21 -2175.767612 0.2339 MDMin: 100 12:12:22 -2175.767585 0.2454 MDMin: 101 12:12:22 -2175.767566 0.2518 MDMin: 102 12:12:23 -2175.767546 0.2567 MDMin: 103 12:12:24 -2175.767523 0.2577 MDMin: 104 12:12:24 -2175.767506 0.2535 MDMin: 105 12:12:25 -2175.767495 0.2477 MDMin: 106 12:12:26 -2175.767484 0.2379 MDMin: 107 12:12:26 -2175.767472 0.2217 MDMin: 108 12:12:26 -2175.767464 0.2057 MDMin: 109 12:12:26 -2175.767460 0.1931 MDMin: 110 12:12:26 -2175.767456 0.1776 MDMin: 111 12:12:27 -2175.767454 0.1573 MDMin: 112 12:12:27 -2175.767454 0.1408 MDMin: 113 12:12:27 -2175.767455 0.1294 MDMin: 114 12:12:27 -2175.767457 0.1163 MDMin: 115 12:12:27 -2175.767463 0.1004 MDMin: 116 12:12:27 -2175.767469 0.0885 MDMin: 117 12:12:27 -2175.767475 0.0806 MDMin: 118 12:12:27 -2175.767483 0.0719 MDMin: 119 12:12:28 -2175.767495 0.0614 MDMin: 120 12:12:28 -2175.767507 0.0538 MDMin: 121 12:12:28 -2175.767517 0.0489 MDMin: 122 12:12:28 -2175.767529 0.0435 MDMin: 123 12:12:28 -2175.767547 0.0370 MDMin: 124 12:12:28 -2175.767564 0.0324 MDMin: 125 12:12:28 -2175.767576 0.0295 MDMin: 126 12:12:29 -2175.767592 0.0262 MDMin: 127 12:12:29 -2175.767615 0.0235 MDMin: 128 12:12:29 -2175.767635 0.0261 MDMin: 129 12:12:29 -2175.767650 0.0210 MDMin: 130 12:12:29 -2175.767669 0.0208 MDMin: 131 12:12:29 -2175.767696 0.0206 MDMin: 132 12:12:29 -2175.767719 0.0223 MDMin: 133 12:12:30 -2175.767735 0.0203 MDMin: 134 12:12:30 -2175.767757 0.0204 MDMin: 135 12:12:30 -2175.767788 0.0206 MDMin: 136 12:12:30 -2175.767813 0.0206 MDMin: 137 12:12:30 -2175.767830 0.0207 MDMin: 138 12:12:30 -2175.767854 0.0207 MDMin: 139 12:12:30 -2175.767889 0.0207 MDMin: 140 12:12:30 -2175.767915 0.0207 MDMin: 141 12:12:31 -2175.767932 0.0207 MDMin: 142 12:12:31 -2175.767960 0.0207 MDMin: 143 12:12:31 -2175.767997 0.0206 MDMin: 144 12:12:31 -2175.768024 0.0206 MDMin: 145 12:12:31 -2175.768042 0.0205 MDMin: 146 12:12:31 -2175.768072 0.0204 MDMin: 147 12:12:31 -2175.768115 0.0203 MDMin: 148 12:12:32 -2175.768142 0.0202 MDMin: 149 12:12:32 -2175.768158 0.0202 MDMin: 150 12:12:33 -2175.768194 0.0200 MDMin: 151 12:12:33 -2175.768203 0.1574 MDMin: 152 12:12:34 -2175.768133 0.1573 MDMin: 153 12:12:35 -2175.768018 0.1524 MDMin: 154 12:12:35 -2175.767938 0.1450 MDMin: 155 12:12:36 -2175.767901 0.1403 MDMin: 156 12:12:36 -2175.767857 0.1334 MDMin: 157 12:12:37 -2175.767779 0.1180 MDMin: 158 12:12:38 -2175.767716 0.1033 MDMin: 159 12:12:38 -2175.767688 0.0967 MDMin: 160 12:12:39 -2175.767666 0.0912 MDMin: 161 12:12:40 -2175.767613 0.0762 MDMin: 162 12:12:40 -2175.767547 0.0559 MDMin: 163 12:12:41 -2175.767524 0.0491 MDMin: 164 12:12:42 -2175.767513 0.0460 MDMin: 165 12:12:42 -2175.767494 0.0398 MDMin: 166 12:12:43 -2175.767470 0.0306 MDMin: 167 12:12:44 -2175.767459 0.0291 MDMin: 168 12:12:45 -2175.767456 0.0290 MDMin: 169 12:12:45 -2175.767452 0.0287 MDMin: 170 12:12:46 -2175.767450 0.0283 MDMin: 171 12:12:46 -2175.767454 0.0279 MDMin: 172 12:12:47 -2175.767457 0.0277 MDMin: 173 12:12:48 -2175.767461 0.0275 MDMin: 174 12:12:49 -2175.767472 0.0272 MDMin: 175 12:12:50 -2175.767491 0.0267 MDMin: 176 12:12:51 -2175.767504 0.0264 MDMin: 177 12:12:52 -2175.767513 0.0263 MDMin: 178 12:12:52 -2175.767533 0.0260 MDMin: 179 12:12:54 -2175.767567 0.0255 MDMin: 180 12:12:55 -2175.767592 0.0252 MDMin: 181 12:12:56 -2175.767605 0.0251 MDMin: 182 12:12:57 -2175.767626 0.0249 MDMin: 183 12:12:58 -2175.767662 0.0245 MDMin: 184 12:12:59 -2175.767694 0.0242 MDMin: 185 12:13:00 -2175.767714 0.0240 MDMin: 186 12:13:01 -2175.767734 0.0239 MDMin: 187 12:13:01 -2175.767770 0.0236 MDMin: 188 12:13:02 -2175.767812 0.0233 MDMin: 189 12:13:03 -2175.767838 0.0231 MDMin: 190 12:13:03 -2175.767858 0.0229 MDMin: 191 12:13:04 -2175.767896 0.0227 MDMin: 192 12:13:05 -2175.767944 0.0224 MDMin: 193 12:13:06 -2175.767976 0.0222 MDMin: 194 12:13:06 -2175.767998 0.0225 MDMin: 195 12:13:07 -2175.768034 0.0233 MDMin: 196 12:13:08 -2175.768084 0.0246 MDMin: 197 12:13:08 -2175.768120 0.0256 MDMin: 198 12:13:09 -2175.768145 0.0264 MDMin: 199 12:13:09 -2175.768179 0.0276 MDMin: 200 12:13:10 -2175.768226 0.0295 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2175.869670 Iterations: 15 Function evaluations: 30 Formation Energy: 3.576149788033945 Migration Energy: 1.792702780333002 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:13 -3769.258878 1.5628 MDMin: 1 12:13:14 -3769.645192 1.1100 MDMin: 2 12:13:15 -3770.037583 0.3810 MDMin: 3 12:13:16 -3770.053507 0.4184 MDMin: 4 12:13:17 -3770.080001 0.1976 MDMin: 5 12:13:17 -3770.079546 0.2146 MDMin: 6 12:13:17 -3770.087565 0.0991 MDMin: 7 12:13:17 -3770.087584 0.1198 MDMin: 8 12:13:19 -3770.090105 0.0563 MDMin: 9 12:13:20 -3770.090400 0.0708 MDMin: 10 12:13:20 -3770.091207 0.0362 MDMin: 11 12:13:21 -3770.091500 0.0393 MDMin: 12 12:13:22 -3770.091756 0.0211 MDMin: 13 12:13:23 -3770.091971 0.0207 MDMin: 14 12:13:23 -3770.092094 0.0122 MDMin: 15 12:13:24 -3770.092218 0.0130 MDMin: 16 12:13:25 -3770.092302 0.0250 MDMin: 17 12:13:26 -3770.092336 0.0137 MDMin: 18 12:13:26 -3770.092359 0.0096 MDMin: 19 12:13:27 -3770.092414 0.0101 MDMin: 20 12:13:28 -3770.092476 0.0173 MDMin: 21 12:13:28 -3770.092499 0.0181 MDMin: 22 12:13:28 -3770.092510 0.0115 MDMin: 23 12:13:29 -3770.092528 0.0120 MDMin: 24 12:13:29 -3770.092554 0.0128 MDMin: 25 12:13:29 -3770.092568 0.0147 MDMin: 26 12:13:30 -3770.092574 0.0138 MDMin: 27 12:13:31 -3770.092581 0.0142 MDMin: 28 12:13:31 -3770.092593 0.0171 MDMin: 29 12:13:32 -3770.092600 0.0206 MDMin: 30 12:13:33 -3770.092604 0.0231 MDMin: 31 12:13:34 -3770.092607 0.0256 MDMin: 32 12:13:34 -3770.092611 0.0316 MDMin: 33 12:13:35 -3770.092615 0.0408 MDMin: 34 12:13:36 -3770.092617 0.0478 MDMin: 35 12:13:37 -3770.092618 0.0533 MDMin: 36 12:13:37 -3770.092619 0.0637 MDMin: 37 12:13:39 -3770.092619 0.0805 MDMin: 38 12:13:40 -3770.092619 0.0958 MDMin: 39 12:13:40 -3770.092619 0.1078 MDMin: 40 12:13:41 -3770.092619 0.1230 MDMin: 41 12:13:42 -3770.092618 0.1463 MDMin: 42 12:13:43 -3770.092617 0.1700 MDMin: 43 12:13:44 -3770.092616 0.1883 MDMin: 44 12:13:44 -3770.092615 0.2057 MDMin: 45 12:13:45 -3770.092614 0.2276 MDMin: 46 12:13:46 -3770.092612 0.2473 MDMin: 47 12:13:47 -3770.092611 0.2592 MDMin: 48 12:13:49 -3770.092609 0.2664 MDMin: 49 12:13:49 -3770.092608 0.2704 MDMin: 50 12:13:50 -3770.092606 0.2678 MDMin: 51 12:13:51 -3770.092604 0.2607 MDMin: 52 12:13:52 -3770.092603 0.2517 MDMin: 53 12:13:52 -3770.092601 0.2367 MDMin: 54 12:13:53 -3770.092598 0.2168 MDMin: 55 12:13:53 -3770.092597 0.2004 MDMin: 56 12:13:54 -3770.092595 0.1864 MDMin: 57 12:13:55 -3770.092593 0.1671 MDMin: 58 12:13:56 -3770.092591 0.1462 MDMin: 59 12:13:56 -3770.092589 0.1322 MDMin: 60 12:13:57 -3770.092587 0.1215 MDMin: 61 12:13:57 -3770.092585 0.1063 MDMin: 62 12:13:58 -3770.092583 0.0907 MDMin: 63 12:13:59 -3770.092581 0.0815 MDMin: 64 12:13:59 -3770.092579 0.0750 MDMin: 65 12:14:00 -3770.092577 0.0648 MDMin: 66 12:14:01 -3770.092574 0.0543 MDMin: 67 12:14:02 -3770.092572 0.0487 MDMin: 68 12:14:03 -3770.092571 0.0451 MDMin: 69 12:14:04 -3770.092568 0.0386 MDMin: 70 12:14:04 -3770.092565 0.0314 MDMin: 71 12:14:05 -3770.092563 0.0281 MDMin: 72 12:14:06 -3770.092562 0.0263 MDMin: 73 12:14:07 -3770.092559 0.0222 MDMin: 74 12:14:07 -3770.092433 0.1434 MDMin: 75 12:14:08 -3770.092314 0.1462 MDMin: 76 12:14:09 -3770.092202 0.1477 MDMin: 77 12:14:10 -3770.092112 0.1474 MDMin: 78 12:14:11 -3770.092025 0.1456 MDMin: 79 12:14:12 -3770.091919 0.1413 MDMin: 80 12:14:12 -3770.091821 0.1353 MDMin: 81 12:14:13 -3770.091745 0.1294 MDMin: 82 12:14:14 -3770.091672 0.1229 MDMin: 83 12:14:15 -3770.091582 0.1136 MDMin: 84 12:14:16 -3770.091498 0.1041 MDMin: 85 12:14:17 -3770.091434 0.0966 MDMin: 86 12:14:18 -3770.091374 0.0894 MDMin: 87 12:14:18 -3770.091301 0.0803 MDMin: 88 12:14:19 -3770.091230 0.0835 MDMin: 89 12:14:20 -3770.091177 0.0931 MDMin: 90 12:14:21 -3770.091129 0.1028 MDMin: 91 12:14:21 -3770.091073 0.1159 MDMin: 92 12:14:21 -3770.091018 0.1310 MDMin: 93 12:14:22 -3770.090974 0.1448 MDMin: 94 12:14:23 -3770.090937 0.1580 MDMin: 95 12:14:24 -3770.090897 0.1740 MDMin: 96 12:14:24 -3770.090857 0.1918 MDMin: 97 12:14:25 -3770.090824 0.2074 MDMin: 98 12:14:26 -3770.090797 0.2207 MDMin: 99 12:14:27 -3770.090769 0.2340 MDMin: 100 12:14:27 -3770.090742 0.2462 MDMin: 101 12:14:29 -3770.090720 0.2542 MDMin: 102 12:14:29 -3770.090702 0.2582 MDMin: 103 12:14:30 -3770.090684 0.2590 MDMin: 104 12:14:31 -3770.090668 0.2555 MDMin: 105 12:14:32 -3770.090655 0.2483 MDMin: 106 12:14:33 -3770.090645 0.2392 MDMin: 107 12:14:34 -3770.090636 0.2271 MDMin: 108 12:14:35 -3770.090628 0.2114 MDMin: 109 12:14:36 -3770.090622 0.1956 MDMin: 110 12:14:37 -3770.090619 0.1814 MDMin: 111 12:14:37 -3770.090617 0.1660 MDMin: 112 12:14:38 -3770.090616 0.1489 MDMin: 113 12:14:39 -3770.090617 0.1340 MDMin: 114 12:14:40 -3770.090619 0.1219 MDMin: 115 12:14:41 -3770.090623 0.1096 MDMin: 116 12:14:41 -3770.090629 0.0966 MDMin: 117 12:14:42 -3770.090636 0.0859 MDMin: 118 12:14:43 -3770.090643 0.0776 MDMin: 119 12:14:44 -3770.090651 0.0694 MDMin: 120 12:14:45 -3770.090663 0.0607 MDMin: 121 12:14:46 -3770.090675 0.0537 MDMin: 122 12:14:46 -3770.090685 0.0485 MDMin: 123 12:14:47 -3770.090698 0.0433 MDMin: 124 12:14:48 -3770.090714 0.0378 MDMin: 125 12:14:49 -3770.090730 0.0335 MDMin: 126 12:14:50 -3770.090744 0.0302 MDMin: 127 12:14:51 -3770.090760 0.0270 MDMin: 128 12:14:51 -3770.090780 0.0236 MDMin: 129 12:14:52 -3770.090799 0.0211 MDMin: 130 12:14:53 -3770.090815 0.0210 MDMin: 131 12:14:53 -3770.090834 0.0208 MDMin: 132 12:14:54 -3770.090858 0.0206 MDMin: 133 12:14:55 -3770.090880 0.0204 MDMin: 134 12:14:55 -3770.090897 0.0203 MDMin: 135 12:14:56 -3770.090918 0.0201 MDMin: 136 12:14:56 -3770.090945 0.0199 MDMin: 137 12:14:56 -3770.090969 0.0200 MDMin: 138 12:14:57 -3770.090988 0.0201 MDMin: 139 12:14:57 -3770.091011 0.0202 MDMin: 140 12:14:58 -3770.091040 0.0202 MDMin: 141 12:14:59 -3770.091066 0.0203 MDMin: 142 12:15:00 -3770.091086 0.0203 MDMin: 143 12:15:01 -3770.091110 0.0203 MDMin: 144 12:15:01 -3770.091142 0.0203 MDMin: 145 12:15:02 -3770.091169 0.0202 MDMin: 146 12:15:02 -3770.091189 0.0202 MDMin: 147 12:15:03 -3770.091214 0.0202 MDMin: 148 12:15:04 -3770.091248 0.0201 MDMin: 149 12:15:04 -3770.091277 0.0200 MDMin: 150 12:15:05 -3770.091297 0.0200 MDMin: 151 12:15:06 -3770.091323 0.0199 MDMin: 152 12:15:07 -3770.091359 0.0198 MDMin: 153 12:15:08 -3770.091388 0.0197 MDMin: 154 12:15:09 -3770.091333 0.1597 MDMin: 155 12:15:09 -3770.091259 0.1586 MDMin: 156 12:15:10 -3770.091125 0.1494 MDMin: 157 12:15:11 -3770.091019 0.1354 MDMin: 158 12:15:11 -3770.090984 0.1293 MDMin: 159 12:15:12 -3770.090956 0.1241 MDMin: 160 12:15:13 -3770.090888 0.1087 MDMin: 161 12:15:13 -3770.090800 0.0847 MDMin: 162 12:15:15 -3770.090767 0.0758 MDMin: 163 12:15:15 -3770.090751 0.0714 MDMin: 164 12:15:16 -3770.090723 0.0635 MDMin: 165 12:15:17 -3770.090683 0.0509 MDMin: 166 12:15:18 -3770.090660 0.0437 MDMin: 167 12:15:19 -3770.090651 0.0407 MDMin: 168 12:15:19 -3770.090640 0.0368 MDMin: 169 12:15:20 -3770.090624 0.0301 MDMin: 170 12:15:21 -3770.090615 0.0291 MDMin: 171 12:15:22 -3770.090613 0.0289 MDMin: 172 12:15:23 -3770.090612 0.0287 MDMin: 173 12:15:23 -3770.090612 0.0283 MDMin: 174 12:15:24 -3770.090620 0.0277 MDMin: 175 12:15:24 -3770.090628 0.0274 MDMin: 176 12:15:25 -3770.090633 0.0273 MDMin: 177 12:15:25 -3770.090645 0.0270 MDMin: 178 12:15:26 -3770.090668 0.0265 MDMin: 179 12:15:26 -3770.090687 0.0262 MDMin: 180 12:15:27 -3770.090698 0.0260 MDMin: 181 12:15:28 -3770.090712 0.0259 MDMin: 182 12:15:29 -3770.090740 0.0255 MDMin: 183 12:15:29 -3770.090770 0.0252 MDMin: 184 12:15:30 -3770.090788 0.0250 MDMin: 185 12:15:31 -3770.090802 0.0248 MDMin: 186 12:15:31 -3770.090834 0.0245 MDMin: 187 12:15:32 -3770.090877 0.0241 MDMin: 188 12:15:33 -3770.090904 0.0239 MDMin: 189 12:15:33 -3770.090920 0.0238 MDMin: 190 12:15:34 -3770.090953 0.0235 MDMin: 191 12:15:35 -3770.091001 0.0232 MDMin: 192 12:15:35 -3770.091034 0.0230 MDMin: 193 12:15:36 -3770.091055 0.0228 MDMin: 194 12:15:36 -3770.091085 0.0226 MDMin: 195 12:15:37 -3770.091131 0.0223 MDMin: 196 12:15:38 -3770.091169 0.0227 MDMin: 197 12:15:39 -3770.091194 0.0232 MDMin: 198 12:15:39 -3770.091222 0.0239 MDMin: 199 12:15:40 -3770.091266 0.0250 MDMin: 200 12:15:40 -3770.091308 0.0261 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3770.193186 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5752708625095693 Migration Energy: 1.7889854885338536 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:15:45 -5994.298239 1.5628 MDMin: 1 12:15:46 -5994.684539 1.1099 MDMin: 2 12:15:46 -5995.076703 0.3809 MDMin: 3 12:15:47 -5995.093012 0.4181 MDMin: 4 12:15:48 -5995.119337 0.1975 MDMin: 5 12:15:49 -5995.118904 0.2142 MDMin: 6 12:15:50 -5995.126852 0.0987 MDMin: 7 12:15:50 -5995.126846 0.1198 MDMin: 8 12:15:51 -5995.129345 0.0559 MDMin: 9 12:15:52 -5995.129623 0.0701 MDMin: 10 12:15:52 -5995.130428 0.0354 MDMin: 11 12:15:53 -5995.130723 0.0388 MDMin: 12 12:15:54 -5995.130981 0.0206 MDMin: 13 12:15:55 -5995.131208 0.0202 MDMin: 14 12:15:55 -5995.131342 0.0118 MDMin: 15 12:15:56 -5995.131481 0.0141 MDMin: 16 12:15:57 -5995.131593 0.0258 MDMin: 17 12:15:57 -5995.131638 0.0172 MDMin: 18 12:15:58 -5995.131665 0.0090 MDMin: 19 12:15:58 -5995.131730 0.0094 MDMin: 20 12:15:59 -5995.131810 0.0196 MDMin: 21 12:16:00 -5995.131842 0.0214 MDMin: 22 12:16:01 -5995.131856 0.0106 MDMin: 23 12:16:01 -5995.131885 0.0110 MDMin: 24 12:16:02 -5995.131924 0.0122 MDMin: 25 12:16:02 -5995.131945 0.0178 MDMin: 26 12:16:03 -5995.131955 0.0128 MDMin: 27 12:16:04 -5995.131967 0.0142 MDMin: 28 12:16:05 -5995.131987 0.0174 MDMin: 29 12:16:05 -5995.132001 0.0209 MDMin: 30 12:16:05 -5995.132008 0.0233 MDMin: 31 12:16:06 -5995.132014 0.0259 MDMin: 32 12:16:07 -5995.132024 0.0320 MDMin: 33 12:16:07 -5995.132034 0.0411 MDMin: 34 12:16:08 -5995.132039 0.0478 MDMin: 35 12:16:09 -5995.132042 0.0532 MDMin: 36 12:16:09 -5995.132047 0.0643 MDMin: 37 12:16:10 -5995.132052 0.0818 MDMin: 38 12:16:10 -5995.132055 0.0969 MDMin: 39 12:16:11 -5995.132056 0.1085 MDMin: 40 12:16:12 -5995.132058 0.1246 MDMin: 41 12:16:13 -5995.132060 0.1492 MDMin: 42 12:16:14 -5995.132061 0.1728 MDMin: 43 12:16:15 -5995.132062 0.1905 MDMin: 44 12:16:15 -5995.132062 0.2084 MDMin: 45 12:16:16 -5995.132063 0.2310 MDMin: 46 12:16:17 -5995.132063 0.2499 MDMin: 47 12:16:17 -5995.132062 0.2606 MDMin: 48 12:16:18 -5995.132062 0.2669 MDMin: 49 12:16:19 -5995.132061 0.2694 MDMin: 50 12:16:20 -5995.132061 0.2646 MDMin: 51 12:16:20 -5995.132060 0.2563 MDMin: 52 12:16:21 -5995.132059 0.2461 MDMin: 53 12:16:22 -5995.132058 0.2287 MDMin: 54 12:16:23 -5995.132057 0.2073 MDMin: 55 12:16:23 -5995.132056 0.1912 MDMin: 56 12:16:24 -5995.132055 0.1772 MDMin: 57 12:16:24 -5995.132053 0.1565 MDMin: 58 12:16:25 -5995.132051 0.1352 MDMin: 59 12:16:25 -5995.132050 0.1223 MDMin: 60 12:16:26 -5995.132049 0.1124 MDMin: 61 12:16:27 -5995.132047 0.0966 MDMin: 62 12:16:27 -5995.132044 0.0809 MDMin: 63 12:16:28 -5995.132043 0.0727 MDMin: 64 12:16:28 -5995.132042 0.0673 MDMin: 65 12:16:29 -5995.132040 0.0568 MDMin: 66 12:16:29 -5995.132036 0.0456 MDMin: 67 12:16:30 -5995.132035 0.0407 MDMin: 68 12:16:30 -5995.132034 0.0381 MDMin: 69 12:16:31 -5995.132031 0.0318 MDMin: 70 12:16:32 -5995.132027 0.0237 MDMin: 71 12:16:33 -5995.132025 0.0204 MDMin: 72 12:16:33 -5995.132005 0.1372 MDMin: 73 12:16:34 -5995.131880 0.1400 MDMin: 74 12:16:35 -5995.131648 0.1408 MDMin: 75 12:16:35 -5995.131439 0.1350 MDMin: 76 12:16:36 -5995.131370 0.1313 MDMin: 77 12:16:37 -5995.131320 0.1281 MDMin: 78 12:16:37 -5995.131191 0.1177 MDMin: 79 12:16:38 -5995.131010 0.0986 MDMin: 80 12:16:39 -5995.130914 0.0879 MDMin: 81 12:16:40 -5995.130873 0.0834 MDMin: 82 12:16:40 -5995.130812 0.0764 MDMin: 83 12:16:41 -5995.130709 0.0892 MDMin: 84 12:16:41 -5995.130627 0.1056 MDMin: 85 12:16:42 -5995.130584 0.1157 MDMin: 86 12:16:43 -5995.130551 0.1248 MDMin: 87 12:16:43 -5995.130487 0.1440 MDMin: 88 12:16:44 -5995.130417 0.1693 MDMin: 89 12:16:45 -5995.130378 0.1858 MDMin: 90 12:16:45 -5995.130354 0.1968 MDMin: 91 12:16:46 -5995.130318 0.2142 MDMin: 92 12:16:47 -5995.130273 0.2354 MDMin: 93 12:16:48 -5995.130244 0.2480 MDMin: 94 12:16:48 -5995.130227 0.2544 MDMin: 95 12:16:49 -5995.130206 0.2598 MDMin: 96 12:16:50 -5995.130179 0.2614 MDMin: 97 12:16:51 -5995.130161 0.2569 MDMin: 98 12:16:52 -5995.130149 0.2511 MDMin: 99 12:16:52 -5995.130138 0.2419 MDMin: 100 12:16:53 -5995.130124 0.2243 MDMin: 101 12:16:54 -5995.130114 0.2062 MDMin: 102 12:16:54 -5995.130109 0.1937 MDMin: 103 12:16:55 -5995.130104 0.1799 MDMin: 104 12:16:56 -5995.130100 0.1581 MDMin: 105 12:16:57 -5995.130098 0.1389 MDMin: 106 12:16:58 -5995.130098 0.1275 MDMin: 107 12:16:58 -5995.130099 0.1169 MDMin: 108 12:16:59 -5995.130103 0.1002 MDMin: 109 12:16:59 -5995.130110 0.0853 MDMin: 110 12:16:59 -5995.130115 0.0774 MDMin: 111 12:17:00 -5995.130120 0.0713 MDMin: 112 12:17:00 -5995.130131 0.0604 MDMin: 113 12:17:01 -5995.130147 0.0496 MDMin: 114 12:17:01 -5995.130157 0.0446 MDMin: 115 12:17:02 -5995.130164 0.0416 MDMin: 116 12:17:02 -5995.130183 0.0347 MDMin: 117 12:17:03 -5995.130214 0.0264 MDMin: 118 12:17:03 -5995.130232 0.0231 MDMin: 119 12:17:03 -5995.130241 0.0216 MDMin: 120 12:17:04 -5995.130264 0.0209 MDMin: 121 12:17:04 -5995.130302 0.0205 MDMin: 122 12:17:05 -5995.130327 0.0203 MDMin: 123 12:17:05 -5995.130338 0.0202 MDMin: 124 12:17:06 -5995.130362 0.0200 MDMin: 125 12:17:07 -5995.130404 0.0198 MDMin: 126 12:17:07 -5995.130432 0.0199 MDMin: 127 12:17:08 -5995.130445 0.0200 MDMin: 128 12:17:08 -5995.130469 0.0201 MDMin: 129 12:17:09 -5995.130510 0.0201 MDMin: 130 12:17:09 -5995.130541 0.0201 MDMin: 131 12:17:10 -5995.130557 0.0201 MDMin: 132 12:17:10 -5995.130579 0.0201 MDMin: 133 12:17:11 -5995.130619 0.0201 MDMin: 134 12:17:12 -5995.130655 0.0200 MDMin: 135 12:17:12 -5995.130673 0.0200 MDMin: 136 12:17:13 -5995.130690 0.0199 MDMin: 137 12:17:13 -5995.130731 0.0198 MDMin: 138 12:17:13 -5995.130782 0.0197 MDMin: 139 12:17:14 -5995.130806 0.0196 MDMin: 140 12:17:14 -5995.130813 0.1573 MDMin: 141 12:17:15 -5995.130735 0.1566 MDMin: 142 12:17:15 -5995.130589 0.1469 MDMin: 143 12:17:16 -5995.130416 0.1180 MDMin: 144 12:17:16 -5995.130368 0.1075 MDMin: 145 12:17:17 -5995.130345 0.1022 MDMin: 146 12:17:18 -5995.130314 0.0945 MDMin: 147 12:17:18 -5995.130253 0.0779 MDMin: 148 12:17:19 -5995.130202 0.0627 MDMin: 149 12:17:20 -5995.130185 0.0578 MDMin: 150 12:17:20 -5995.130173 0.0543 MDMin: 151 12:17:21 -5995.130145 0.0451 MDMin: 152 12:17:21 -5995.130114 0.0332 MDMin: 153 12:17:22 -5995.130104 0.0293 MDMin: 154 12:17:23 -5995.130101 0.0292 MDMin: 155 12:17:23 -5995.130096 0.0289 MDMin: 156 12:17:24 -5995.130095 0.0284 MDMin: 157 12:17:25 -5995.130098 0.0280 MDMin: 158 12:17:25 -5995.130101 0.0279 MDMin: 159 12:17:26 -5995.130105 0.0277 MDMin: 160 12:17:26 -5995.130116 0.0273 MDMin: 161 12:17:27 -5995.130133 0.0269 MDMin: 162 12:17:27 -5995.130145 0.0266 MDMin: 163 12:17:28 -5995.130153 0.0265 MDMin: 164 12:17:29 -5995.130174 0.0262 MDMin: 165 12:17:29 -5995.130209 0.0257 MDMin: 166 12:17:29 -5995.130232 0.0254 MDMin: 167 12:17:30 -5995.130245 0.0252 MDMin: 168 12:17:31 -5995.130267 0.0250 MDMin: 169 12:17:31 -5995.130304 0.0246 MDMin: 170 12:17:32 -5995.130336 0.0244 MDMin: 171 12:17:32 -5995.130355 0.0242 MDMin: 172 12:17:33 -5995.130376 0.0240 MDMin: 173 12:17:33 -5995.130414 0.0237 MDMin: 174 12:17:33 -5995.130454 0.0234 MDMin: 175 12:17:34 -5995.130480 0.0232 MDMin: 176 12:17:34 -5995.130501 0.0231 MDMin: 177 12:17:35 -5995.130539 0.0228 MDMin: 178 12:17:35 -5995.130588 0.0225 MDMin: 179 12:17:36 -5995.130620 0.0228 MDMin: 180 12:17:36 -5995.130642 0.0232 MDMin: 181 12:17:37 -5995.130680 0.0241 MDMin: 182 12:17:37 -5995.130730 0.0253 MDMin: 183 12:17:38 -5995.130767 0.0263 MDMin: 184 12:17:38 -5995.130792 0.0271 MDMin: 185 12:17:39 -5995.130827 0.0282 MDMin: 186 12:17:39 -5995.130876 0.0300 MDMin: 187 12:17:40 -5995.130916 0.0316 MDMin: 188 12:17:40 -5995.130944 0.0328 MDMin: 189 12:17:41 -5995.130977 0.0345 MDMin: 190 12:17:41 -5995.131023 0.0369 MDMin: 191 12:17:42 -5995.131065 0.0395 MDMin: 192 12:17:42 -5995.131097 0.0417 MDMin: 193 12:17:43 -5995.131129 0.0441 MDMin: 194 12:17:43 -5995.131172 0.0478 MDMin: 195 12:17:44 -5995.131216 0.0520 MDMin: 196 12:17:44 -5995.131250 0.0557 MDMin: 197 12:17:45 -5995.131282 0.0595 MDMin: 198 12:17:46 -5995.131323 0.0651 MDMin: 199 12:17:46 -5995.131367 0.0719 MDMin: 200 12:17:47 -5995.131403 0.0782 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5995.233549 Iterations: 15 Function evaluations: 30 Formation Energy: 3.575068399302836 Migration Energy: 1.7873166408298857 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.792702780333002, 3.576149788033945] [6, 1.7889854885338536, 3.5752708625095693] [7, 1.7873166408298857, 3.575068399302836] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.792702780333002, 1.7889854885338536] Fitting Results: (array([1.78387932, 1.10293273]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7889854885338536, 1.7873166408298857] Fitting Results: (array([1.78447829, 0.97355582]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.792702780333002, 1.7889854885338536, 1.7873166408298857] Fitting Results: (array([1.78414783, 1.06537927]), array([1.3915228e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.576149788033945, 3.5752708625095693] Fitting Results: (array([3.57406355, 0.2607801 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.5752708625095693, 3.575068399302836] Fitting Results: (array([3.57472405, 0.11811098]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.576149788033945, 3.5752708625095693, 3.575068399302836] Fitting Results: (array([3.57435965, 0.21936839]), array([1.69214171e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7844782856798305, 0.00033045165851941505] Vacancy Formation Energy: [3.5747240524315425, 0.0003644023241782257] 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" 1.7844782856798305 "source-unit" "eV" "source-std-uncert-value" 0.00033045165851941505 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849452674389 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.5747240524315425 "source-unit" "eV" "source-std-uncert-value" 0.0003644023241782257 } "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" [ "bcc" ] } "host-a" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849452674389 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.519988129712008 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164849452674389 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164849452674389 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } ]