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_ZhouJohnsonWadley_2004NISTretabulation_W__MO_914556822329_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 12:07:14 -2174.938177 1.5615 MDMin: 1 12:07:14 -2175.324051 1.1095 MDMin: 2 12:07:15 -2175.715921 0.3809 MDMin: 3 12:07:15 -2175.731074 0.4183 MDMin: 4 12:07:15 -2175.757658 0.1980 MDMin: 5 12:07:15 -2175.756948 0.2157 MDMin: 6 12:07:15 -2175.765069 0.1007 MDMin: 7 12:07:15 -2175.764984 0.1219 MDMin: 8 12:07:15 -2175.767544 0.0576 MDMin: 9 12:07:15 -2175.767743 0.0720 MDMin: 10 12:07:15 -2175.768566 0.0370 MDMin: 11 12:07:15 -2175.768774 0.0410 MDMin: 12 12:07:15 -2175.769034 0.0222 MDMin: 13 12:07:15 -2175.769182 0.0227 MDMin: 14 12:07:16 -2175.769265 0.0133 MDMin: 15 12:07:16 -2175.769357 0.0149 MDMin: 16 12:07:16 -2175.769406 0.0106 MDMin: 17 12:07:16 -2175.769445 0.0109 MDMin: 18 12:07:16 -2175.769478 0.0137 MDMin: 19 12:07:16 -2175.769496 0.0135 MDMin: 20 12:07:16 -2175.769504 0.0127 MDMin: 21 12:07:16 -2175.769513 0.0132 MDMin: 22 12:07:16 -2175.769522 0.0140 MDMin: 23 12:07:16 -2175.769527 0.0147 MDMin: 24 12:07:16 -2175.769530 0.0152 MDMin: 25 12:07:16 -2175.769534 0.0159 MDMin: 26 12:07:17 -2175.769537 0.0169 MDMin: 27 12:07:17 -2175.769538 0.0178 MDMin: 28 12:07:17 -2175.769539 0.0185 MDMin: 29 12:07:17 -2175.769539 0.0194 MDMin: 30 12:07:17 -2175.769539 0.0231 MDMin: 31 12:07:17 -2175.769539 0.0277 MDMin: 32 12:07:17 -2175.769538 0.0320 MDMin: 33 12:07:17 -2175.769537 0.0375 MDMin: 34 12:07:17 -2175.769536 0.0458 MDMin: 35 12:07:17 -2175.769534 0.0555 MDMin: 36 12:07:17 -2175.769533 0.0651 MDMin: 37 12:07:18 -2175.769531 0.0760 MDMin: 38 12:07:18 -2175.769529 0.0907 MDMin: 39 12:07:18 -2175.769527 0.1081 MDMin: 40 12:07:18 -2175.769525 0.1254 MDMin: 41 12:07:18 -2175.769523 0.1431 MDMin: 42 12:07:18 -2175.769521 0.1639 MDMin: 43 12:07:18 -2175.769519 0.1868 MDMin: 44 12:07:19 -2175.769517 0.2077 MDMin: 45 12:07:20 -2175.769515 0.2261 MDMin: 46 12:07:20 -2175.769513 0.2434 MDMin: 47 12:07:21 -2175.769510 0.2579 MDMin: 48 12:07:21 -2175.769508 0.2668 MDMin: 49 12:07:22 -2175.769506 0.2703 MDMin: 50 12:07:23 -2175.769504 0.2690 MDMin: 51 12:07:23 -2175.769501 0.2621 MDMin: 52 12:07:24 -2175.769499 0.2511 MDMin: 53 12:07:25 -2175.769497 0.2380 MDMin: 54 12:07:25 -2175.769495 0.2221 MDMin: 55 12:07:26 -2175.769493 0.2035 MDMin: 56 12:07:27 -2175.769490 0.1855 MDMin: 57 12:07:28 -2175.769488 0.1693 MDMin: 58 12:07:28 -2175.769486 0.1525 MDMin: 59 12:07:29 -2175.769484 0.1355 MDMin: 60 12:07:29 -2175.769482 0.1209 MDMin: 61 12:07:30 -2175.769480 0.1087 MDMin: 62 12:07:31 -2175.769477 0.0966 MDMin: 63 12:07:31 -2175.769475 0.0847 MDMin: 64 12:07:32 -2175.769473 0.0751 MDMin: 65 12:07:33 -2175.769471 0.0673 MDMin: 66 12:07:34 -2175.769469 0.0596 MDMin: 67 12:07:34 -2175.769466 0.0520 MDMin: 68 12:07:35 -2175.769464 0.0461 MDMin: 69 12:07:35 -2175.769462 0.0414 MDMin: 70 12:07:36 -2175.769460 0.0366 MDMin: 71 12:07:37 -2175.769458 0.0319 MDMin: 72 12:07:37 -2175.769456 0.0283 MDMin: 73 12:07:38 -2175.769454 0.0255 MDMin: 74 12:07:39 -2175.769452 0.0225 MDMin: 75 12:07:40 -2175.769450 0.0196 MDMin: 76 12:07:41 -2175.769355 0.1478 MDMin: 77 12:07:41 -2175.769243 0.1505 MDMin: 78 12:07:42 -2175.769068 0.1515 MDMin: 79 12:07:43 -2175.768942 0.1492 MDMin: 80 12:07:43 -2175.768873 0.1466 MDMin: 81 12:07:44 -2175.768782 0.1417 MDMin: 82 12:07:45 -2175.768641 0.1308 MDMin: 83 12:07:46 -2175.768534 0.1204 MDMin: 84 12:07:47 -2175.768475 0.1142 MDMin: 85 12:07:47 -2175.768405 0.1064 MDMin: 86 12:07:48 -2175.768296 0.0932 MDMin: 87 12:07:48 -2175.768203 0.0818 MDMin: 88 12:07:49 -2175.768149 0.0773 MDMin: 89 12:07:50 -2175.768100 0.0847 MDMin: 90 12:07:51 -2175.768020 0.0981 MDMin: 91 12:07:51 -2175.767942 0.1141 MDMin: 92 12:07:52 -2175.767894 0.1258 MDMin: 93 12:07:52 -2175.767858 0.1358 MDMin: 94 12:07:52 -2175.767805 0.1523 MDMin: 95 12:07:53 -2175.767747 0.1732 MDMin: 96 12:07:54 -2175.767708 0.1890 MDMin: 97 12:07:54 -2175.767682 0.2009 MDMin: 98 12:07:55 -2175.767648 0.2165 MDMin: 99 12:07:56 -2175.767610 0.2340 MDMin: 100 12:07:56 -2175.767583 0.2454 MDMin: 101 12:07:57 -2175.767564 0.2518 MDMin: 102 12:07:57 -2175.767544 0.2567 MDMin: 103 12:07:58 -2175.767521 0.2576 MDMin: 104 12:07:59 -2175.767504 0.2535 MDMin: 105 12:07:59 -2175.767493 0.2476 MDMin: 106 12:07:59 -2175.767482 0.2379 MDMin: 107 12:08:00 -2175.767470 0.2217 MDMin: 108 12:08:01 -2175.767462 0.2057 MDMin: 109 12:08:01 -2175.767458 0.1931 MDMin: 110 12:08:02 -2175.767454 0.1776 MDMin: 111 12:08:03 -2175.767452 0.1573 MDMin: 112 12:08:04 -2175.767452 0.1408 MDMin: 113 12:08:05 -2175.767453 0.1294 MDMin: 114 12:08:06 -2175.767456 0.1163 MDMin: 115 12:08:07 -2175.767461 0.1004 MDMin: 116 12:08:07 -2175.767468 0.0885 MDMin: 117 12:08:08 -2175.767473 0.0806 MDMin: 118 12:08:09 -2175.767481 0.0719 MDMin: 119 12:08:10 -2175.767494 0.0614 MDMin: 120 12:08:11 -2175.767505 0.0538 MDMin: 121 12:08:12 -2175.767515 0.0489 MDMin: 122 12:08:13 -2175.767527 0.0435 MDMin: 123 12:08:14 -2175.767545 0.0370 MDMin: 124 12:08:14 -2175.767562 0.0324 MDMin: 125 12:08:15 -2175.767574 0.0294 MDMin: 126 12:08:16 -2175.767590 0.0262 MDMin: 127 12:08:17 -2175.767613 0.0235 MDMin: 128 12:08:17 -2175.767633 0.0261 MDMin: 129 12:08:18 -2175.767648 0.0210 MDMin: 130 12:08:19 -2175.767667 0.0208 MDMin: 131 12:08:20 -2175.767694 0.0206 MDMin: 132 12:08:21 -2175.767717 0.0223 MDMin: 133 12:08:22 -2175.767733 0.0203 MDMin: 134 12:08:23 -2175.767755 0.0204 MDMin: 135 12:08:23 -2175.767786 0.0206 MDMin: 136 12:08:24 -2175.767811 0.0206 MDMin: 137 12:08:25 -2175.767828 0.0207 MDMin: 138 12:08:25 -2175.767852 0.0207 MDMin: 139 12:08:26 -2175.767887 0.0207 MDMin: 140 12:08:28 -2175.767913 0.0207 MDMin: 141 12:08:28 -2175.767931 0.0207 MDMin: 142 12:08:29 -2175.767958 0.0207 MDMin: 143 12:08:30 -2175.767995 0.0206 MDMin: 144 12:08:31 -2175.768022 0.0206 MDMin: 145 12:08:32 -2175.768040 0.0205 MDMin: 146 12:08:32 -2175.768071 0.0204 MDMin: 147 12:08:32 -2175.768113 0.0203 MDMin: 148 12:08:33 -2175.768140 0.0202 MDMin: 149 12:08:35 -2175.768156 0.0202 MDMin: 150 12:08:36 -2175.768192 0.0200 MDMin: 151 12:08:37 -2175.768202 0.1574 MDMin: 152 12:08:38 -2175.768132 0.1573 MDMin: 153 12:08:38 -2175.768017 0.1524 MDMin: 154 12:08:39 -2175.767937 0.1450 MDMin: 155 12:08:40 -2175.767900 0.1403 MDMin: 156 12:08:41 -2175.767856 0.1334 MDMin: 157 12:08:42 -2175.767777 0.1180 MDMin: 158 12:08:42 -2175.767714 0.1033 MDMin: 159 12:08:43 -2175.767687 0.0967 MDMin: 160 12:08:44 -2175.767665 0.0911 MDMin: 161 12:08:45 -2175.767611 0.0762 MDMin: 162 12:08:46 -2175.767545 0.0558 MDMin: 163 12:08:47 -2175.767522 0.0490 MDMin: 164 12:08:48 -2175.767511 0.0459 MDMin: 165 12:08:50 -2175.767492 0.0397 MDMin: 166 12:08:51 -2175.767468 0.0306 MDMin: 167 12:08:52 -2175.767457 0.0291 MDMin: 168 12:08:52 -2175.767454 0.0290 MDMin: 169 12:08:54 -2175.767450 0.0287 MDMin: 170 12:08:55 -2175.767449 0.0283 MDMin: 171 12:08:55 -2175.767452 0.0279 MDMin: 172 12:08:56 -2175.767455 0.0277 MDMin: 173 12:08:57 -2175.767459 0.0275 MDMin: 174 12:08:58 -2175.767470 0.0272 MDMin: 175 12:08:59 -2175.767490 0.0267 MDMin: 176 12:09:00 -2175.767503 0.0264 MDMin: 177 12:09:01 -2175.767511 0.0263 MDMin: 178 12:09:01 -2175.767531 0.0260 MDMin: 179 12:09:02 -2175.767566 0.0255 MDMin: 180 12:09:04 -2175.767590 0.0252 MDMin: 181 12:09:05 -2175.767603 0.0251 MDMin: 182 12:09:06 -2175.767624 0.0249 MDMin: 183 12:09:07 -2175.767660 0.0245 MDMin: 184 12:09:08 -2175.767692 0.0242 MDMin: 185 12:09:09 -2175.767712 0.0240 MDMin: 186 12:09:10 -2175.767732 0.0239 MDMin: 187 12:09:10 -2175.767768 0.0236 MDMin: 188 12:09:10 -2175.767810 0.0233 MDMin: 189 12:09:11 -2175.767836 0.0231 MDMin: 190 12:09:12 -2175.767856 0.0229 MDMin: 191 12:09:13 -2175.767894 0.0227 MDMin: 192 12:09:13 -2175.767942 0.0224 MDMin: 193 12:09:14 -2175.767974 0.0222 MDMin: 194 12:09:15 -2175.767996 0.0225 MDMin: 195 12:09:16 -2175.768032 0.0233 MDMin: 196 12:09:16 -2175.768082 0.0246 MDMin: 197 12:09:17 -2175.768118 0.0256 MDMin: 198 12:09:18 -2175.768143 0.0265 MDMin: 199 12:09:19 -2175.768177 0.0276 MDMin: 200 12:09:19 -2175.768224 0.0295 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2175.869668 Iterations: 15 Function evaluations: 30 Formation Energy: 3.576149779689331 Migration Energy: 1.7927022425383257 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:09:23 -3769.258874 1.5628 MDMin: 1 12:09:24 -3769.645188 1.1100 MDMin: 2 12:09:25 -3770.037580 0.3807 MDMin: 3 12:09:26 -3770.053520 0.4183 MDMin: 4 12:09:27 -3770.079999 0.1976 MDMin: 5 12:09:27 -3770.079548 0.2145 MDMin: 6 12:09:28 -3770.087562 0.0991 MDMin: 7 12:09:29 -3770.087583 0.1197 MDMin: 8 12:09:30 -3770.090101 0.0563 MDMin: 9 12:09:31 -3770.090396 0.0708 MDMin: 10 12:09:32 -3770.091203 0.0362 MDMin: 11 12:09:33 -3770.091496 0.0393 MDMin: 12 12:09:34 -3770.091752 0.0211 MDMin: 13 12:09:35 -3770.091966 0.0207 MDMin: 14 12:09:36 -3770.092089 0.0116 MDMin: 15 12:09:37 -3770.092213 0.0131 MDMin: 16 12:09:38 -3770.092297 0.0250 MDMin: 17 12:09:39 -3770.092330 0.0136 MDMin: 18 12:09:40 -3770.092353 0.0121 MDMin: 19 12:09:41 -3770.092408 0.0128 MDMin: 20 12:09:42 -3770.092470 0.0172 MDMin: 21 12:09:43 -3770.092492 0.0181 MDMin: 22 12:09:44 -3770.092503 0.0147 MDMin: 23 12:09:45 -3770.092521 0.0154 MDMin: 24 12:09:46 -3770.092547 0.0166 MDMin: 25 12:09:47 -3770.092560 0.0186 MDMin: 26 12:09:48 -3770.092566 0.0210 MDMin: 27 12:09:49 -3770.092573 0.0243 MDMin: 28 12:09:50 -3770.092583 0.0317 MDMin: 29 12:09:51 -3770.092591 0.0409 MDMin: 30 12:09:52 -3770.092594 0.0478 MDMin: 31 12:09:54 -3770.092597 0.0543 MDMin: 32 12:09:55 -3770.092600 0.0677 MDMin: 33 12:09:56 -3770.092603 0.0872 MDMin: 34 12:09:57 -3770.092605 0.1035 MDMin: 35 12:09:58 -3770.092605 0.1168 MDMin: 36 12:09:59 -3770.092606 0.1365 MDMin: 37 12:10:00 -3770.092606 0.1645 MDMin: 38 12:10:01 -3770.092606 0.1898 MDMin: 39 12:10:02 -3770.092605 0.2094 MDMin: 40 12:10:04 -3770.092605 0.2300 MDMin: 41 12:10:04 -3770.092604 0.2541 MDMin: 42 12:10:05 -3770.092602 0.2726 MDMin: 43 12:10:07 -3770.092601 0.2826 MDMin: 44 12:10:08 -3770.092600 0.2879 MDMin: 45 12:10:09 -3770.092598 0.2878 MDMin: 46 12:10:09 -3770.092596 0.2799 MDMin: 47 12:10:11 -3770.092594 0.2692 MDMin: 48 12:10:11 -3770.092593 0.2563 MDMin: 49 12:10:12 -3770.092590 0.2358 MDMin: 50 12:10:13 -3770.092588 0.2128 MDMin: 51 12:10:15 -3770.092586 0.1955 MDMin: 52 12:10:16 -3770.092584 0.1798 MDMin: 53 12:10:17 -3770.092582 0.1579 MDMin: 54 12:10:18 -3770.092579 0.1368 MDMin: 55 12:10:19 -3770.092577 0.1237 MDMin: 56 12:10:20 -3770.092575 0.1129 MDMin: 57 12:10:21 -3770.092572 0.0970 MDMin: 58 12:10:22 -3770.092569 0.0822 MDMin: 59 12:10:23 -3770.092567 0.0739 MDMin: 60 12:10:24 -3770.092565 0.0679 MDMin: 61 12:10:25 -3770.092562 0.0577 MDMin: 62 12:10:26 -3770.092559 0.0476 MDMin: 63 12:10:27 -3770.092556 0.0428 MDMin: 64 12:10:27 -3770.092555 0.0398 MDMin: 65 12:10:28 -3770.092551 0.0333 MDMin: 66 12:10:29 -3770.092546 0.0258 MDMin: 67 12:10:30 -3770.092544 0.0228 MDMin: 68 12:10:31 -3770.092542 0.0213 MDMin: 69 12:10:31 -3770.092539 0.0193 MDMin: 70 12:10:33 -3770.092412 0.1463 MDMin: 71 12:10:33 -3770.092289 0.1473 MDMin: 72 12:10:34 -3770.092162 0.1469 MDMin: 73 12:10:35 -3770.092069 0.1449 MDMin: 74 12:10:36 -3770.091990 0.1421 MDMin: 75 12:10:36 -3770.091879 0.1361 MDMin: 76 12:10:37 -3770.091767 0.1278 MDMin: 77 12:10:38 -3770.091691 0.1212 MDMin: 78 12:10:39 -3770.091627 0.1151 MDMin: 79 12:10:40 -3770.091533 0.1051 MDMin: 80 12:10:41 -3770.091434 0.0938 MDMin: 81 12:10:42 -3770.091371 0.0864 MDMin: 82 12:10:43 -3770.091321 0.0806 MDMin: 83 12:10:44 -3770.091246 0.0717 MDMin: 84 12:10:45 -3770.091164 0.0761 MDMin: 85 12:10:45 -3770.091110 0.0851 MDMin: 86 12:10:46 -3770.091071 0.0926 MDMin: 87 12:10:46 -3770.091018 0.1043 MDMin: 88 12:10:47 -3770.090958 0.1201 MDMin: 89 12:10:48 -3770.090915 0.1337 MDMin: 90 12:10:49 -3770.090884 0.1450 MDMin: 91 12:10:50 -3770.090849 0.1593 MDMin: 92 12:10:51 -3770.090808 0.1780 MDMin: 93 12:10:52 -3770.090776 0.1946 MDMin: 94 12:10:52 -3770.090754 0.2073 MDMin: 95 12:10:53 -3770.090731 0.2203 MDMin: 96 12:10:54 -3770.090706 0.2345 MDMin: 97 12:10:55 -3770.090685 0.2450 MDMin: 98 12:10:56 -3770.090671 0.2507 MDMin: 99 12:10:57 -3770.090658 0.2536 MDMin: 100 12:10:58 -3770.090644 0.2530 MDMin: 101 12:10:59 -3770.090633 0.2478 MDMin: 102 12:11:00 -3770.090626 0.2407 MDMin: 103 12:11:01 -3770.090620 0.2315 MDMin: 104 12:11:02 -3770.090615 0.2171 MDMin: 105 12:11:03 -3770.090612 0.2006 MDMin: 106 12:11:04 -3770.090612 0.1871 MDMin: 107 12:11:04 -3770.090612 0.1739 MDMin: 108 12:11:05 -3770.090615 0.1564 MDMin: 109 12:11:06 -3770.090619 0.1392 MDMin: 110 12:11:07 -3770.090624 0.1270 MDMin: 111 12:11:08 -3770.090629 0.1162 MDMin: 112 12:11:09 -3770.090638 0.1023 MDMin: 113 12:11:10 -3770.090649 0.0893 MDMin: 114 12:11:11 -3770.090658 0.0807 MDMin: 115 12:11:12 -3770.090667 0.0736 MDMin: 116 12:11:13 -3770.090682 0.0643 MDMin: 117 12:11:13 -3770.090699 0.0555 MDMin: 118 12:11:13 -3770.090712 0.0500 MDMin: 119 12:11:14 -3770.090724 0.0457 MDMin: 120 12:11:15 -3770.090743 0.0397 MDMin: 121 12:11:15 -3770.090766 0.0339 MDMin: 122 12:11:16 -3770.090782 0.0306 MDMin: 123 12:11:17 -3770.090796 0.0281 MDMin: 124 12:11:18 -3770.090820 0.0243 MDMin: 125 12:11:19 -3770.090849 0.0210 MDMin: 126 12:11:20 -3770.090868 0.0208 MDMin: 127 12:11:20 -3770.090882 0.0207 MDMin: 128 12:11:21 -3770.090912 0.0204 MDMin: 129 12:11:22 -3770.090951 0.0201 MDMin: 130 12:11:23 -3770.090973 0.0200 MDMin: 131 12:11:24 -3770.090987 0.0199 MDMin: 132 12:11:25 -3770.091022 0.0200 MDMin: 133 12:11:25 -3770.091076 0.0202 MDMin: 134 12:11:26 -3770.091105 0.0203 MDMin: 135 12:11:26 -3770.091119 0.0203 MDMin: 136 12:11:27 -3770.091150 0.0203 MDMin: 137 12:11:28 -3770.091201 0.0203 MDMin: 138 12:11:29 -3770.091233 0.0203 MDMin: 139 12:11:30 -3770.091250 0.0203 MDMin: 140 12:11:31 -3770.091277 0.0202 MDMin: 141 12:11:31 -3770.091325 0.0202 MDMin: 142 12:11:32 -3770.091360 0.0201 MDMin: 143 12:11:32 -3770.091378 0.0200 MDMin: 144 12:11:33 -3770.091401 0.0200 MDMin: 145 12:11:34 -3770.091446 0.0198 MDMin: 146 12:11:35 -3770.091395 0.1654 MDMin: 147 12:11:35 -3770.091329 0.1638 MDMin: 148 12:11:37 -3770.091221 0.1567 MDMin: 149 12:11:38 -3770.091142 0.1484 MDMin: 150 12:11:39 -3770.091102 0.1429 MDMin: 151 12:11:40 -3770.091058 0.1357 MDMin: 152 12:11:40 -3770.090979 0.1202 MDMin: 153 12:11:42 -3770.090913 0.1054 MDMin: 154 12:11:44 -3770.090883 0.0985 MDMin: 155 12:11:45 -3770.090860 0.0931 MDMin: 156 12:11:47 -3770.090802 0.0780 MDMin: 157 12:11:47 -3770.090727 0.0567 MDMin: 158 12:11:48 -3770.090700 0.0496 MDMin: 159 12:11:49 -3770.090688 0.0464 MDMin: 160 12:11:50 -3770.090670 0.0416 MDMin: 161 12:11:51 -3770.090643 0.0331 MDMin: 162 12:11:52 -3770.090626 0.0294 MDMin: 163 12:11:52 -3770.090620 0.0292 MDMin: 164 12:11:53 -3770.090616 0.0290 MDMin: 165 12:11:53 -3770.090610 0.0286 MDMin: 166 12:11:54 -3770.090610 0.0279 MDMin: 167 12:11:54 -3770.090616 0.0276 MDMin: 168 12:11:55 -3770.090619 0.0274 MDMin: 169 12:11:56 -3770.090624 0.0272 MDMin: 170 12:11:56 -3770.090638 0.0268 MDMin: 171 12:11:57 -3770.090666 0.0263 MDMin: 172 12:11:58 -3770.090684 0.0260 MDMin: 173 12:11:58 -3770.090693 0.0258 MDMin: 174 12:11:59 -3770.090711 0.0256 MDMin: 175 12:12:00 -3770.090743 0.0252 MDMin: 176 12:12:01 -3770.090771 0.0249 MDMin: 177 12:12:01 -3770.090787 0.0247 MDMin: 178 12:12:02 -3770.090803 0.0246 MDMin: 179 12:12:03 -3770.090837 0.0242 MDMin: 180 12:12:03 -3770.090877 0.0239 MDMin: 181 12:12:04 -3770.090901 0.0237 MDMin: 182 12:12:05 -3770.090918 0.0236 MDMin: 183 12:12:06 -3770.090953 0.0233 MDMin: 184 12:12:06 -3770.091004 0.0229 MDMin: 185 12:12:08 -3770.091037 0.0227 MDMin: 186 12:12:09 -3770.091056 0.0226 MDMin: 187 12:12:10 -3770.091088 0.0224 MDMin: 188 12:12:10 -3770.091137 0.0221 MDMin: 189 12:12:11 -3770.091174 0.0221 MDMin: 190 12:12:12 -3770.091197 0.0226 MDMin: 191 12:12:13 -3770.091226 0.0232 MDMin: 192 12:12:14 -3770.091271 0.0243 MDMin: 193 12:12:15 -3770.091313 0.0255 MDMin: 194 12:12:16 -3770.091341 0.0263 MDMin: 195 12:12:17 -3770.091367 0.0272 MDMin: 196 12:12:18 -3770.091410 0.0287 MDMin: 197 12:12:18 -3770.091456 0.0305 MDMin: 198 12:12:20 -3770.091488 0.0320 MDMin: 199 12:12:20 -3770.091514 0.0333 MDMin: 200 12:12:21 -3770.091554 0.0355 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3770.193496 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5752708522763896 Migration Energy: 1.788671495346989 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:12:23 -5994.298234 1.5628 MDMin: 1 12:12:24 -5994.684534 1.1099 MDMin: 2 12:12:24 -5995.076698 0.3809 MDMin: 3 12:12:24 -5995.093006 0.4181 MDMin: 4 12:12:25 -5995.119332 0.1975 MDMin: 5 12:12:26 -5995.118898 0.2142 MDMin: 6 12:12:26 -5995.126847 0.0987 MDMin: 7 12:12:27 -5995.126840 0.1198 MDMin: 8 12:12:28 -5995.129340 0.0559 MDMin: 9 12:12:29 -5995.129618 0.0701 MDMin: 10 12:12:31 -5995.130423 0.0354 MDMin: 11 12:12:32 -5995.130718 0.0388 MDMin: 12 12:12:33 -5995.130976 0.0206 MDMin: 13 12:12:34 -5995.131203 0.0202 MDMin: 14 12:12:35 -5995.131336 0.0118 MDMin: 15 12:12:36 -5995.131476 0.0141 MDMin: 16 12:12:37 -5995.131588 0.0258 MDMin: 17 12:12:38 -5995.131633 0.0172 MDMin: 18 12:12:39 -5995.131660 0.0090 MDMin: 19 12:12:41 -5995.131725 0.0094 MDMin: 20 12:12:41 -5995.131804 0.0196 MDMin: 21 12:12:43 -5995.131836 0.0213 MDMin: 22 12:12:43 -5995.131851 0.0106 MDMin: 23 12:12:44 -5995.131879 0.0110 MDMin: 24 12:12:45 -5995.131919 0.0122 MDMin: 25 12:12:47 -5995.131940 0.0178 MDMin: 26 12:12:47 -5995.131949 0.0128 MDMin: 27 12:12:47 -5995.131962 0.0142 MDMin: 28 12:12:48 -5995.131982 0.0174 MDMin: 29 12:12:49 -5995.131996 0.0209 MDMin: 30 12:12:49 -5995.132003 0.0233 MDMin: 31 12:12:51 -5995.132009 0.0259 MDMin: 32 12:12:52 -5995.132019 0.0320 MDMin: 33 12:12:52 -5995.132029 0.0411 MDMin: 34 12:12:53 -5995.132034 0.0478 MDMin: 35 12:12:54 -5995.132037 0.0532 MDMin: 36 12:12:55 -5995.132042 0.0643 MDMin: 37 12:12:56 -5995.132047 0.0818 MDMin: 38 12:12:57 -5995.132050 0.0969 MDMin: 39 12:12:58 -5995.132051 0.1084 MDMin: 40 12:13:00 -5995.132053 0.1246 MDMin: 41 12:13:00 -5995.132055 0.1492 MDMin: 42 12:13:01 -5995.132056 0.1728 MDMin: 43 12:13:01 -5995.132057 0.1905 MDMin: 44 12:13:02 -5995.132057 0.2084 MDMin: 45 12:13:03 -5995.132057 0.2309 MDMin: 46 12:13:04 -5995.132057 0.2499 MDMin: 47 12:13:05 -5995.132057 0.2606 MDMin: 48 12:13:05 -5995.132057 0.2669 MDMin: 49 12:13:06 -5995.132056 0.2694 MDMin: 50 12:13:07 -5995.132055 0.2646 MDMin: 51 12:13:08 -5995.132055 0.2563 MDMin: 52 12:13:09 -5995.132054 0.2461 MDMin: 53 12:13:09 -5995.132053 0.2288 MDMin: 54 12:13:10 -5995.132051 0.2073 MDMin: 55 12:13:11 -5995.132050 0.1912 MDMin: 56 12:13:12 -5995.132049 0.1773 MDMin: 57 12:13:13 -5995.132048 0.1565 MDMin: 58 12:13:13 -5995.132046 0.1352 MDMin: 59 12:13:15 -5995.132045 0.1223 MDMin: 60 12:13:15 -5995.132043 0.1125 MDMin: 61 12:13:16 -5995.132041 0.0966 MDMin: 62 12:13:16 -5995.132039 0.0809 MDMin: 63 12:13:17 -5995.132038 0.0727 MDMin: 64 12:13:18 -5995.132037 0.0673 MDMin: 65 12:13:18 -5995.132034 0.0568 MDMin: 66 12:13:19 -5995.132031 0.0456 MDMin: 67 12:13:20 -5995.132030 0.0407 MDMin: 68 12:13:20 -5995.132028 0.0381 MDMin: 69 12:13:21 -5995.132026 0.0318 MDMin: 70 12:13:21 -5995.132022 0.0237 MDMin: 71 12:13:22 -5995.132019 0.0204 MDMin: 72 12:13:23 -5995.132000 0.1372 MDMin: 73 12:13:23 -5995.131875 0.1400 MDMin: 74 12:13:24 -5995.131643 0.1408 MDMin: 75 12:13:25 -5995.131435 0.1350 MDMin: 76 12:13:26 -5995.131365 0.1313 MDMin: 77 12:13:27 -5995.131315 0.1281 MDMin: 78 12:13:28 -5995.131186 0.1177 MDMin: 79 12:13:29 -5995.131005 0.0986 MDMin: 80 12:13:30 -5995.130909 0.0879 MDMin: 81 12:13:31 -5995.130868 0.0834 MDMin: 82 12:13:32 -5995.130807 0.0764 MDMin: 83 12:13:33 -5995.130704 0.0892 MDMin: 84 12:13:33 -5995.130621 0.1056 MDMin: 85 12:13:33 -5995.130579 0.1157 MDMin: 86 12:13:34 -5995.130546 0.1248 MDMin: 87 12:13:35 -5995.130482 0.1440 MDMin: 88 12:13:36 -5995.130412 0.1692 MDMin: 89 12:13:37 -5995.130373 0.1858 MDMin: 90 12:13:38 -5995.130349 0.1968 MDMin: 91 12:13:39 -5995.130312 0.2142 MDMin: 92 12:13:39 -5995.130268 0.2354 MDMin: 93 12:13:39 -5995.130239 0.2480 MDMin: 94 12:13:40 -5995.130222 0.2544 MDMin: 95 12:13:41 -5995.130201 0.2598 MDMin: 96 12:13:42 -5995.130174 0.2614 MDMin: 97 12:13:42 -5995.130155 0.2569 MDMin: 98 12:13:42 -5995.130144 0.2511 MDMin: 99 12:13:44 -5995.130133 0.2419 MDMin: 100 12:13:45 -5995.130119 0.2243 MDMin: 101 12:13:45 -5995.130109 0.2062 MDMin: 102 12:13:46 -5995.130104 0.1937 MDMin: 103 12:13:47 -5995.130099 0.1799 MDMin: 104 12:13:47 -5995.130095 0.1581 MDMin: 105 12:13:48 -5995.130093 0.1389 MDMin: 106 12:13:49 -5995.130093 0.1275 MDMin: 107 12:13:50 -5995.130094 0.1169 MDMin: 108 12:13:51 -5995.130098 0.1002 MDMin: 109 12:13:51 -5995.130104 0.0853 MDMin: 110 12:13:52 -5995.130109 0.0774 MDMin: 111 12:13:53 -5995.130114 0.0713 MDMin: 112 12:13:53 -5995.130126 0.0604 MDMin: 113 12:13:54 -5995.130141 0.0496 MDMin: 114 12:13:55 -5995.130151 0.0446 MDMin: 115 12:13:56 -5995.130159 0.0416 MDMin: 116 12:13:57 -5995.130178 0.0347 MDMin: 117 12:13:58 -5995.130209 0.0264 MDMin: 118 12:13:58 -5995.130226 0.0231 MDMin: 119 12:13:59 -5995.130236 0.0217 MDMin: 120 12:13:59 -5995.130258 0.0209 MDMin: 121 12:14:00 -5995.130297 0.0205 MDMin: 122 12:14:01 -5995.130321 0.0203 MDMin: 123 12:14:01 -5995.130333 0.0202 MDMin: 124 12:14:02 -5995.130357 0.0200 MDMin: 125 12:14:03 -5995.130398 0.0198 MDMin: 126 12:14:04 -5995.130426 0.0199 MDMin: 127 12:14:04 -5995.130440 0.0200 MDMin: 128 12:14:05 -5995.130464 0.0201 MDMin: 129 12:14:06 -5995.130505 0.0201 MDMin: 130 12:14:07 -5995.130536 0.0201 MDMin: 131 12:14:08 -5995.130552 0.0201 MDMin: 132 12:14:08 -5995.130573 0.0201 MDMin: 133 12:14:09 -5995.130614 0.0201 MDMin: 134 12:14:10 -5995.130649 0.0200 MDMin: 135 12:14:11 -5995.130668 0.0200 MDMin: 136 12:14:11 -5995.130685 0.0199 MDMin: 137 12:14:11 -5995.130726 0.0198 MDMin: 138 12:14:12 -5995.130777 0.0197 MDMin: 139 12:14:13 -5995.130800 0.0196 MDMin: 140 12:14:14 -5995.130810 0.1573 MDMin: 141 12:14:14 -5995.130731 0.1566 MDMin: 142 12:14:15 -5995.130585 0.1468 MDMin: 143 12:14:16 -5995.130411 0.1178 MDMin: 144 12:14:17 -5995.130362 0.1072 MDMin: 145 12:14:17 -5995.130340 0.1019 MDMin: 146 12:14:18 -5995.130309 0.0944 MDMin: 147 12:14:18 -5995.130249 0.0778 MDMin: 148 12:14:19 -5995.130196 0.0621 MDMin: 149 12:14:20 -5995.130179 0.0572 MDMin: 150 12:14:20 -5995.130167 0.0537 MDMin: 151 12:14:21 -5995.130139 0.0448 MDMin: 152 12:14:22 -5995.130109 0.0332 MDMin: 153 12:14:23 -5995.130100 0.0294 MDMin: 154 12:14:24 -5995.130096 0.0292 MDMin: 155 12:14:24 -5995.130091 0.0289 MDMin: 156 12:14:25 -5995.130089 0.0284 MDMin: 157 12:14:25 -5995.130092 0.0280 MDMin: 158 12:14:26 -5995.130095 0.0279 MDMin: 159 12:14:27 -5995.130099 0.0277 MDMin: 160 12:14:28 -5995.130111 0.0273 MDMin: 161 12:14:28 -5995.130127 0.0269 MDMin: 162 12:14:29 -5995.130138 0.0267 MDMin: 163 12:14:29 -5995.130146 0.0265 MDMin: 164 12:14:29 -5995.130167 0.0262 MDMin: 165 12:14:30 -5995.130200 0.0257 MDMin: 166 12:14:30 -5995.130221 0.0254 MDMin: 167 12:14:31 -5995.130234 0.0253 MDMin: 168 12:14:31 -5995.130258 0.0250 MDMin: 169 12:14:32 -5995.130296 0.0247 MDMin: 170 12:14:32 -5995.130326 0.0244 MDMin: 171 12:14:32 -5995.130344 0.0242 MDMin: 172 12:14:33 -5995.130366 0.0240 MDMin: 173 12:14:33 -5995.130405 0.0237 MDMin: 174 12:14:34 -5995.130442 0.0235 MDMin: 175 12:14:34 -5995.130466 0.0233 MDMin: 176 12:14:35 -5995.130489 0.0231 MDMin: 177 12:14:35 -5995.130528 0.0229 MDMin: 178 12:14:36 -5995.130572 0.0226 MDMin: 179 12:14:36 -5995.130601 0.0225 MDMin: 180 12:14:37 -5995.130624 0.0230 MDMin: 181 12:14:37 -5995.130664 0.0239 MDMin: 182 12:14:38 -5995.130712 0.0250 MDMin: 183 12:14:38 -5995.130746 0.0259 MDMin: 184 12:14:39 -5995.130771 0.0266 MDMin: 185 12:14:39 -5995.130808 0.0278 MDMin: 186 12:14:40 -5995.130857 0.0295 MDMin: 187 12:14:41 -5995.130895 0.0310 MDMin: 188 12:14:41 -5995.130922 0.0322 MDMin: 189 12:14:42 -5995.130958 0.0338 MDMin: 190 12:14:42 -5995.131005 0.0363 MDMin: 191 12:14:43 -5995.131045 0.0387 MDMin: 192 12:14:43 -5995.131075 0.0406 MDMin: 193 12:14:44 -5995.131109 0.0431 MDMin: 194 12:14:44 -5995.131154 0.0467 MDMin: 195 12:14:45 -5995.131195 0.0506 MDMin: 196 12:14:45 -5995.131228 0.0540 MDMin: 197 12:14:46 -5995.131261 0.0578 MDMin: 198 12:14:46 -5995.131304 0.0633 MDMin: 199 12:14:46 -5995.131346 0.0696 MDMin: 200 12:14:47 -5995.131380 0.0754 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5995.233517 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5750683863534505 Migration Energy: 1.7873438502501813 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7927022425383257, 3.576149779689331] [6, 1.788671495346989, 3.5752708522763896] [7, 1.7873438502501813, 3.5750683863534505] [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: [1.7927022425383257, 1.788671495346989] Fitting Results: (array([1.78313475, 1.19593598]), 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: [1.788671495346989, 1.7873438502501813] Fitting Results: (array([1.78508581, 0.77450842]), 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: [1.7927022425383257, 1.788671495346989, 1.7873438502501813] Fitting Results: (array([1.78400941, 1.07361074]), array([1.47646311e-07]), 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: [3.576149779689331, 3.5752708522763896] Fitting Results: (array([3.57406353, 0.26078066]), 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: [3.5752708522763896, 3.5750683863534505] Fitting Results: (array([3.57472403, 0.11811256]), 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: [3.576149779689331, 3.5752708522763896, 3.5750683863534505] Fitting Results: (array([3.57435964, 0.21936925]), array([1.69211741e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7850858081957681, 0.0010764009514261375] Vacancy Formation Energy: [3.574724034862467, 0.0003643997081632655] 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" 1.7850858081957681 "source-unit" "eV" "source-std-uncert-value" 0.0010764009514261375 } "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" 3.574724034862467 "source-unit" "eV" "source-std-uncert-value" 0.0003643997081632655 } "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" -17.51998811429087 "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" ] } } ]