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_Zhou_Johnson_W__MO_524392058194_004 bcc [3.16484924406] 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 14:51:11 -2174.938026 1.5622 MDMin: 1 14:51:11 -2175.323945 1.1096 MDMin: 2 14:51:12 -2175.715904 0.3809 MDMin: 3 14:51:12 -2175.731089 0.4165 MDMin: 4 14:51:12 -2175.757655 0.1981 MDMin: 5 14:51:12 -2175.756936 0.2148 MDMin: 6 14:51:13 -2175.765056 0.1020 MDMin: 7 14:51:13 -2175.764978 0.1205 MDMin: 8 14:51:13 -2175.767539 0.0573 MDMin: 9 14:51:14 -2175.767747 0.0706 MDMin: 10 14:51:14 -2175.768562 0.0371 MDMin: 11 14:51:14 -2175.768774 0.0398 MDMin: 12 14:51:14 -2175.769030 0.0220 MDMin: 13 14:51:15 -2175.769180 0.0228 MDMin: 14 14:51:15 -2175.769262 0.0132 MDMin: 15 14:51:15 -2175.769354 0.0151 MDMin: 16 14:51:15 -2175.769403 0.0106 MDMin: 17 14:51:16 -2175.769441 0.0109 MDMin: 18 14:51:16 -2175.769474 0.0122 MDMin: 19 14:51:16 -2175.769491 0.0133 MDMin: 20 14:51:17 -2175.769499 0.0126 MDMin: 21 14:51:17 -2175.769508 0.0131 MDMin: 22 14:51:17 -2175.769517 0.0139 MDMin: 23 14:51:17 -2175.769522 0.0146 MDMin: 24 14:51:17 -2175.769526 0.0151 MDMin: 25 14:51:18 -2175.769529 0.0158 MDMin: 26 14:51:18 -2175.769532 0.0168 MDMin: 27 14:51:18 -2175.769534 0.0176 MDMin: 28 14:51:18 -2175.769535 0.0183 MDMin: 29 14:51:19 -2175.769535 0.0191 MDMin: 30 14:51:19 -2175.769535 0.0214 MDMin: 31 14:51:19 -2175.769535 0.0255 MDMin: 32 14:51:19 -2175.769534 0.0294 MDMin: 33 14:51:20 -2175.769534 0.0340 MDMin: 34 14:51:20 -2175.769533 0.0410 MDMin: 35 14:51:20 -2175.769531 0.0498 MDMin: 36 14:51:20 -2175.769530 0.0584 MDMin: 37 14:51:20 -2175.769528 0.0677 MDMin: 38 14:51:21 -2175.769526 0.0802 MDMin: 39 14:51:21 -2175.769524 0.0960 MDMin: 40 14:51:21 -2175.769522 0.1118 MDMin: 41 14:51:21 -2175.769521 0.1278 MDMin: 42 14:51:22 -2175.769519 0.1465 MDMin: 43 14:51:22 -2175.769516 0.1682 MDMin: 44 14:51:22 -2175.769514 0.1893 MDMin: 45 14:51:22 -2175.769512 0.2084 MDMin: 46 14:51:23 -2175.769510 0.2271 MDMin: 47 14:51:23 -2175.769508 0.2451 MDMin: 48 14:51:23 -2175.769506 0.2580 MDMin: 49 14:51:24 -2175.769503 0.2665 MDMin: 50 14:51:24 -2175.769501 0.2703 MDMin: 51 14:51:24 -2175.769499 0.2688 MDMin: 52 14:51:24 -2175.769497 0.2624 MDMin: 53 14:51:25 -2175.769495 0.2524 MDMin: 54 14:51:25 -2175.769493 0.2396 MDMin: 55 14:51:25 -2175.769490 0.2234 MDMin: 56 14:51:25 -2175.769488 0.2057 MDMin: 57 14:51:26 -2175.769486 0.1887 MDMin: 58 14:51:26 -2175.769484 0.1725 MDMin: 59 14:51:26 -2175.769482 0.1547 MDMin: 60 14:51:26 -2175.769479 0.1385 MDMin: 61 14:51:27 -2175.769477 0.1244 MDMin: 62 14:51:27 -2175.769475 0.1118 MDMin: 63 14:51:27 -2175.769473 0.0988 MDMin: 64 14:51:28 -2175.769471 0.0870 MDMin: 65 14:51:28 -2175.769469 0.0778 MDMin: 66 14:51:28 -2175.769467 0.0694 MDMin: 67 14:51:28 -2175.769464 0.0612 MDMin: 68 14:51:29 -2175.769462 0.0541 MDMin: 69 14:51:29 -2175.769460 0.0485 MDMin: 70 14:51:29 -2175.769458 0.0431 MDMin: 71 14:51:29 -2175.769456 0.0376 MDMin: 72 14:51:30 -2175.769453 0.0330 MDMin: 73 14:51:30 -2175.769452 0.0296 MDMin: 74 14:51:30 -2175.769450 0.0265 MDMin: 75 14:51:30 -2175.769447 0.0232 MDMin: 76 14:51:31 -2175.769445 0.0205 MDMin: 77 14:51:31 -2175.769387 0.1480 MDMin: 78 14:51:31 -2175.769269 0.1506 MDMin: 79 14:51:31 -2175.769082 0.1515 MDMin: 80 14:51:32 -2175.768954 0.1486 MDMin: 81 14:51:32 -2175.768887 0.1458 MDMin: 82 14:51:32 -2175.768795 0.1407 MDMin: 83 14:51:33 -2175.768649 0.1292 MDMin: 84 14:51:33 -2175.768539 0.1187 MDMin: 85 14:51:33 -2175.768480 0.1122 MDMin: 86 14:51:33 -2175.768413 0.1047 MDMin: 87 14:51:34 -2175.768301 0.0917 MDMin: 88 14:51:34 -2175.768203 0.0794 MDMin: 89 14:51:34 -2175.768148 0.0791 MDMin: 90 14:51:35 -2175.768102 0.0860 MDMin: 91 14:51:35 -2175.768021 0.0995 MDMin: 92 14:51:35 -2175.767936 0.1169 MDMin: 93 14:51:36 -2175.767886 0.1293 MDMin: 94 14:51:36 -2175.767851 0.1390 MDMin: 95 14:51:36 -2175.767799 0.1554 MDMin: 96 14:51:37 -2175.767738 0.1773 MDMin: 97 14:51:37 -2175.767698 0.1940 MDMin: 98 14:51:37 -2175.767672 0.2055 MDMin: 99 14:51:38 -2175.767639 0.2201 MDMin: 100 14:51:38 -2175.767600 0.2376 MDMin: 101 14:51:38 -2175.767572 0.2480 MDMin: 102 14:51:39 -2175.767553 0.2540 MDMin: 103 14:51:39 -2175.767533 0.2573 MDMin: 104 14:51:39 -2175.767510 0.2569 MDMin: 105 14:51:40 -2175.767492 0.2514 MDMin: 106 14:51:40 -2175.767481 0.2446 MDMin: 107 14:51:40 -2175.767470 0.2345 MDMin: 108 14:51:40 -2175.767458 0.2180 MDMin: 109 14:51:41 -2175.767449 0.2005 MDMin: 110 14:51:41 -2175.767445 0.1872 MDMin: 111 14:51:41 -2175.767441 0.1733 MDMin: 112 14:51:41 -2175.767439 0.1532 MDMin: 113 14:51:42 -2175.767438 0.1357 MDMin: 114 14:51:42 -2175.767439 0.1238 MDMin: 115 14:51:42 -2175.767441 0.1128 MDMin: 116 14:51:42 -2175.767446 0.0975 MDMin: 117 14:51:43 -2175.767453 0.0841 MDMin: 118 14:51:43 -2175.767459 0.0761 MDMin: 119 14:51:43 -2175.767465 0.0691 MDMin: 120 14:51:44 -2175.767476 0.0595 MDMin: 121 14:51:44 -2175.767490 0.0509 MDMin: 122 14:51:44 -2175.767500 0.0459 MDMin: 123 14:51:44 -2175.767509 0.0417 MDMin: 124 14:51:45 -2175.767527 0.0353 MDMin: 125 14:51:45 -2175.767548 0.0339 MDMin: 126 14:51:45 -2175.767561 0.0266 MDMin: 127 14:51:46 -2175.767572 0.0246 MDMin: 128 14:51:46 -2175.767596 0.0212 MDMin: 129 14:51:46 -2175.767627 0.0307 MDMin: 130 14:51:46 -2175.767644 0.0248 MDMin: 131 14:51:47 -2175.767655 0.0206 MDMin: 132 14:51:47 -2175.767686 0.0203 MDMin: 133 14:51:47 -2175.767738 0.0211 MDMin: 134 14:51:48 -2175.767768 0.0318 MDMin: 135 14:51:48 -2175.767781 0.0207 MDMin: 136 14:51:48 -2175.767807 0.0208 MDMin: 137 14:51:49 -2175.767854 0.0208 MDMin: 138 14:51:49 -2175.767889 0.0227 MDMin: 139 14:51:49 -2175.767905 0.0208 MDMin: 140 14:51:49 -2175.767924 0.0207 MDMin: 141 14:51:50 -2175.767967 0.0206 MDMin: 142 14:51:50 -2175.768012 0.0205 MDMin: 143 14:51:50 -2175.768032 0.0205 MDMin: 144 14:51:50 -2175.768047 0.0204 MDMin: 145 14:51:51 -2175.768088 0.0203 MDMin: 146 14:51:51 -2175.768156 0.0201 MDMin: 147 14:51:51 -2175.768194 0.0199 MDMin: 148 14:51:51 -2175.768194 0.1572 MDMin: 149 14:51:52 -2175.768116 0.1573 MDMin: 150 14:51:52 -2175.767970 0.1488 MDMin: 151 14:51:52 -2175.767804 0.1252 MDMin: 152 14:51:52 -2175.767758 0.1156 MDMin: 153 14:51:53 -2175.767733 0.1101 MDMin: 154 14:51:53 -2175.767686 0.0992 MDMin: 155 14:51:53 -2175.767615 0.0796 MDMin: 156 14:51:53 -2175.767577 0.0692 MDMin: 157 14:51:53 -2175.767562 0.0651 MDMin: 158 14:51:54 -2175.767532 0.0571 MDMin: 159 14:51:54 -2175.767493 0.0444 MDMin: 160 14:51:54 -2175.767473 0.0380 MDMin: 161 14:51:54 -2175.767466 0.0354 MDMin: 162 14:51:55 -2175.767454 0.0310 MDMin: 163 14:51:55 -2175.767441 0.0290 MDMin: 164 14:51:55 -2175.767436 0.0286 MDMin: 165 14:51:55 -2175.767435 0.0284 MDMin: 166 14:51:56 -2175.767435 0.0282 MDMin: 167 14:51:56 -2175.767438 0.0278 MDMin: 168 14:51:56 -2175.767445 0.0275 MDMin: 169 14:51:56 -2175.767451 0.0273 MDMin: 170 14:51:57 -2175.767456 0.0272 MDMin: 171 14:51:57 -2175.767470 0.0268 MDMin: 172 14:51:57 -2175.767491 0.0264 MDMin: 173 14:51:57 -2175.767504 0.0261 MDMin: 174 14:51:58 -2175.767514 0.0260 MDMin: 175 14:51:58 -2175.767536 0.0257 MDMin: 176 14:51:58 -2175.767569 0.0252 MDMin: 177 14:51:58 -2175.767592 0.0250 MDMin: 178 14:51:59 -2175.767606 0.0248 MDMin: 179 14:51:59 -2175.767630 0.0246 MDMin: 180 14:51:59 -2175.767669 0.0242 MDMin: 181 14:51:59 -2175.767699 0.0240 MDMin: 182 14:52:00 -2175.767718 0.0238 MDMin: 183 14:52:00 -2175.767742 0.0236 MDMin: 184 14:52:00 -2175.767782 0.0233 MDMin: 185 14:52:00 -2175.767818 0.0231 MDMin: 186 14:52:00 -2175.767842 0.0229 MDMin: 187 14:52:01 -2175.767867 0.0227 MDMin: 188 14:52:01 -2175.767906 0.0225 MDMin: 189 14:52:01 -2175.767947 0.0226 MDMin: 190 14:52:01 -2175.767975 0.0233 MDMin: 191 14:52:01 -2175.768001 0.0239 MDMin: 192 14:52:01 -2175.768040 0.0250 MDMin: 193 14:52:02 -2175.768084 0.0264 MDMin: 194 14:52:02 -2175.768117 0.0275 MDMin: 195 14:52:02 -2175.768144 0.0285 MDMin: 196 14:52:02 -2175.768182 0.0300 MDMin: 197 14:52:03 -2175.768227 0.0321 MDMin: 198 14:52:03 -2175.768262 0.0340 MDMin: 199 14:52:03 -2175.768291 0.0357 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2175.869796 Iterations: 15 Function evaluations: 30 Formation Energy: 3.57612250458 Migration Energy: 1.79253209807 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:52:08 -3769.259228 1.5632 MDMin: 1 14:52:08 -3769.645384 1.1098 MDMin: 2 14:52:09 -3770.037545 0.3806 MDMin: 3 14:52:09 -3770.053510 0.4162 MDMin: 4 14:52:10 -3770.079941 0.1977 MDMin: 5 14:52:10 -3770.079492 0.2136 MDMin: 6 14:52:10 -3770.087490 0.1002 MDMin: 7 14:52:11 -3770.087525 0.1182 MDMin: 8 14:52:11 -3770.090033 0.0560 MDMin: 9 14:52:11 -3770.090338 0.0693 MDMin: 10 14:52:12 -3770.091136 0.0361 MDMin: 11 14:52:12 -3770.091434 0.0389 MDMin: 12 14:52:13 -3770.091687 0.0210 MDMin: 13 14:52:13 -3770.091904 0.0205 MDMin: 14 14:52:14 -3770.092027 0.0121 MDMin: 15 14:52:14 -3770.092151 0.0135 MDMin: 16 14:52:15 -3770.092235 0.0254 MDMin: 17 14:52:15 -3770.092269 0.0135 MDMin: 18 14:52:15 -3770.092292 0.0122 MDMin: 19 14:52:16 -3770.092347 0.0128 MDMin: 20 14:52:17 -3770.092411 0.0182 MDMin: 21 14:52:17 -3770.092433 0.0194 MDMin: 22 14:52:18 -3770.092444 0.0148 MDMin: 23 14:52:18 -3770.092464 0.0155 MDMin: 24 14:52:19 -3770.092490 0.0168 MDMin: 25 14:52:19 -3770.092503 0.0197 MDMin: 26 14:52:19 -3770.092509 0.0222 MDMin: 27 14:52:20 -3770.092516 0.0261 MDMin: 28 14:52:20 -3770.092526 0.0342 MDMin: 29 14:52:21 -3770.092532 0.0434 MDMin: 30 14:52:21 -3770.092535 0.0504 MDMin: 31 14:52:21 -3770.092538 0.0574 MDMin: 32 14:52:22 -3770.092541 0.0707 MDMin: 33 14:52:22 -3770.092544 0.0885 MDMin: 34 14:52:23 -3770.092545 0.1036 MDMin: 35 14:52:23 -3770.092546 0.1168 MDMin: 36 14:52:23 -3770.092546 0.1361 MDMin: 37 14:52:24 -3770.092546 0.1619 MDMin: 38 14:52:24 -3770.092546 0.1853 MDMin: 39 14:52:25 -3770.092546 0.2044 MDMin: 40 14:52:25 -3770.092545 0.2249 MDMin: 41 14:52:25 -3770.092544 0.2488 MDMin: 42 14:52:26 -3770.092543 0.2680 MDMin: 43 14:52:26 -3770.092542 0.2789 MDMin: 44 14:52:26 -3770.092540 0.2863 MDMin: 45 14:52:27 -3770.092539 0.2886 MDMin: 46 14:52:27 -3770.092537 0.2836 MDMin: 47 14:52:27 -3770.092535 0.2751 MDMin: 48 14:52:28 -3770.092534 0.2634 MDMin: 49 14:52:28 -3770.092532 0.2452 MDMin: 50 14:52:29 -3770.092529 0.2243 MDMin: 51 14:52:29 -3770.092528 0.2066 MDMin: 52 14:52:30 -3770.092526 0.1903 MDMin: 53 14:52:30 -3770.092523 0.1691 MDMin: 54 14:52:30 -3770.092521 0.1485 MDMin: 55 14:52:31 -3770.092519 0.1341 MDMin: 56 14:52:31 -3770.092517 0.1219 MDMin: 57 14:52:31 -3770.092514 0.1061 MDMin: 58 14:52:32 -3770.092511 0.0910 MDMin: 59 14:52:32 -3770.092509 0.0817 MDMin: 60 14:52:33 -3770.092507 0.0744 MDMin: 61 14:52:33 -3770.092504 0.0642 MDMin: 62 14:52:33 -3770.092501 0.0546 MDMin: 63 14:52:34 -3770.092499 0.0491 MDMin: 64 14:52:34 -3770.092497 0.0451 MDMin: 65 14:52:35 -3770.092494 0.0383 MDMin: 66 14:52:35 -3770.092490 0.0316 MDMin: 67 14:52:35 -3770.092488 0.0284 MDMin: 68 14:52:36 -3770.092487 0.0265 MDMin: 69 14:52:36 -3770.092483 0.0223 MDMin: 70 14:52:37 -3770.092478 0.0191 MDMin: 71 14:52:37 -3770.092415 0.1460 MDMin: 72 14:52:37 -3770.092333 0.1472 MDMin: 73 14:52:38 -3770.092176 0.1468 MDMin: 74 14:52:38 -3770.092017 0.1426 MDMin: 75 14:52:39 -3770.091935 0.1390 MDMin: 76 14:52:39 -3770.091880 0.1361 MDMin: 77 14:52:39 -3770.091739 0.1258 MDMin: 78 14:52:40 -3770.091545 0.1061 MDMin: 79 14:52:40 -3770.091453 0.0965 MDMin: 80 14:52:40 -3770.091411 0.0919 MDMin: 81 14:52:41 -3770.091331 0.0826 MDMin: 82 14:52:41 -3770.091209 0.0679 MDMin: 83 14:52:42 -3770.091128 0.0763 MDMin: 84 14:52:42 -3770.091088 0.0828 MDMin: 85 14:52:42 -3770.091048 0.0900 MDMin: 86 14:52:43 -3770.090975 0.1052 MDMin: 87 14:52:43 -3770.090903 0.1240 MDMin: 88 14:52:43 -3770.090864 0.1367 MDMin: 89 14:52:44 -3770.090839 0.1461 MDMin: 90 14:52:44 -3770.090795 0.1636 MDMin: 91 14:52:45 -3770.090746 0.1871 MDMin: 92 14:52:45 -3770.090715 0.2029 MDMin: 93 14:52:45 -3770.090697 0.2135 MDMin: 94 14:52:46 -3770.090673 0.2270 MDMin: 95 14:52:46 -3770.090644 0.2417 MDMin: 96 14:52:47 -3770.090624 0.2502 MDMin: 97 14:52:47 -3770.090612 0.2532 MDMin: 98 14:52:47 -3770.090599 0.2540 MDMin: 99 14:52:48 -3770.090584 0.2500 MDMin: 100 14:52:48 -3770.090574 0.2414 MDMin: 101 14:52:48 -3770.090568 0.2331 MDMin: 102 14:52:49 -3770.090563 0.2228 MDMin: 103 14:52:49 -3770.090558 0.2050 MDMin: 104 14:52:50 -3770.090557 0.1859 MDMin: 105 14:52:50 -3770.090556 0.1736 MDMin: 106 14:52:50 -3770.090557 0.1614 MDMin: 107 14:52:51 -3770.090561 0.1424 MDMin: 108 14:52:51 -3770.090567 0.1237 MDMin: 109 14:52:51 -3770.090572 0.1132 MDMin: 110 14:52:52 -3770.090577 0.1047 MDMin: 111 14:52:52 -3770.090587 0.0900 MDMin: 112 14:52:52 -3770.090602 0.0756 MDMin: 113 14:52:53 -3770.090611 0.0684 MDMin: 114 14:52:53 -3770.090619 0.0637 MDMin: 115 14:52:53 -3770.090637 0.0545 MDMin: 116 14:52:54 -3770.090662 0.0438 MDMin: 117 14:52:54 -3770.090677 0.0390 MDMin: 118 14:52:54 -3770.090686 0.0365 MDMin: 119 14:52:55 -3770.090710 0.0307 MDMin: 120 14:52:55 -3770.090750 0.0235 MDMin: 121 14:52:55 -3770.090773 0.0240 MDMin: 122 14:52:56 -3770.090785 0.0208 MDMin: 123 14:52:56 -3770.090809 0.0206 MDMin: 124 14:52:56 -3770.090851 0.0202 MDMin: 125 14:52:57 -3770.090879 0.0200 MDMin: 126 14:52:57 -3770.090893 0.0199 MDMin: 127 14:52:57 -3770.090916 0.0199 MDMin: 128 14:52:58 -3770.090957 0.0201 MDMin: 129 14:52:58 -3770.090989 0.0202 MDMin: 130 14:52:58 -3770.091005 0.0202 MDMin: 131 14:52:59 -3770.091025 0.0203 MDMin: 132 14:52:59 -3770.091065 0.0203 MDMin: 133 14:52:59 -3770.091107 0.0203 MDMin: 134 14:53:00 -3770.091127 0.0203 MDMin: 135 14:53:00 -3770.091142 0.0203 MDMin: 136 14:53:01 -3770.091184 0.0203 MDMin: 137 14:53:01 -3770.091248 0.0202 MDMin: 138 14:53:02 -3770.091280 0.0201 MDMin: 139 14:53:02 -3770.091296 0.0201 MDMin: 140 14:53:02 -3770.091324 0.0200 MDMin: 141 14:53:03 -3770.091376 0.0198 MDMin: 142 14:53:03 -3770.091333 0.1647 MDMin: 143 14:53:04 -3770.091269 0.1637 MDMin: 144 14:53:04 -3770.091164 0.1574 MDMin: 145 14:53:04 -3770.091082 0.1492 MDMin: 146 14:53:05 -3770.091041 0.1438 MDMin: 147 14:53:05 -3770.091001 0.1374 MDMin: 148 14:53:06 -3770.090921 0.1224 MDMin: 149 14:53:06 -3770.090846 0.1049 MDMin: 150 14:53:06 -3770.090815 0.0976 MDMin: 151 14:53:07 -3770.090793 0.0922 MDMin: 152 14:53:07 -3770.090739 0.0778 MDMin: 153 14:53:08 -3770.090672 0.0588 MDMin: 154 14:53:08 -3770.090647 0.0522 MDMin: 155 14:53:08 -3770.090634 0.0489 MDMin: 156 14:53:09 -3770.090613 0.0428 MDMin: 157 14:53:09 -3770.090585 0.0336 MDMin: 158 14:53:10 -3770.090571 0.0294 MDMin: 159 14:53:10 -3770.090566 0.0292 MDMin: 160 14:53:10 -3770.090560 0.0290 MDMin: 161 14:53:11 -3770.090554 0.0286 MDMin: 162 14:53:11 -3770.090553 0.0282 MDMin: 163 14:53:12 -3770.090554 0.0280 MDMin: 164 14:53:12 -3770.090555 0.0278 MDMin: 165 14:53:12 -3770.090562 0.0275 MDMin: 166 14:53:13 -3770.090577 0.0270 MDMin: 167 14:53:13 -3770.090587 0.0268 MDMin: 168 14:53:14 -3770.090594 0.0266 MDMin: 169 14:53:14 -3770.090610 0.0263 MDMin: 170 14:53:14 -3770.090639 0.0258 MDMin: 171 14:53:15 -3770.090659 0.0255 MDMin: 172 14:53:15 -3770.090671 0.0254 MDMin: 173 14:53:16 -3770.090689 0.0252 MDMin: 174 14:53:16 -3770.090720 0.0248 MDMin: 175 14:53:16 -3770.090750 0.0245 MDMin: 176 14:53:17 -3770.090768 0.0244 MDMin: 177 14:53:18 -3770.090785 0.0242 MDMin: 178 14:53:18 -3770.090819 0.0239 MDMin: 179 14:53:18 -3770.090860 0.0236 MDMin: 180 14:53:18 -3770.090885 0.0234 MDMin: 181 14:53:19 -3770.090903 0.0233 MDMin: 182 14:53:19 -3770.090938 0.0230 MDMin: 183 14:53:20 -3770.090985 0.0227 MDMin: 184 14:53:20 -3770.091017 0.0225 MDMin: 185 14:53:20 -3770.091037 0.0224 MDMin: 186 14:53:21 -3770.091071 0.0221 MDMin: 187 14:53:21 -3770.091118 0.0225 MDMin: 188 14:53:22 -3770.091154 0.0233 MDMin: 189 14:53:22 -3770.091178 0.0239 MDMin: 190 14:53:22 -3770.091209 0.0246 MDMin: 191 14:53:23 -3770.091254 0.0259 MDMin: 192 14:53:23 -3770.091294 0.0271 MDMin: 193 14:53:24 -3770.091321 0.0281 MDMin: 194 14:53:24 -3770.091350 0.0292 MDMin: 195 14:53:24 -3770.091393 0.0310 MDMin: 196 14:53:25 -3770.091435 0.0330 MDMin: 197 14:53:25 -3770.091466 0.0346 MDMin: 198 14:53:26 -3770.091495 0.0363 MDMin: 199 14:53:26 -3770.091535 0.0388 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3770.193530 Iterations: 15 Function evaluations: 30 Formation Energy: 3.57523949555 Migration Energy: 1.78854780905 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 14:53:33 -5994.298374 1.5632 MDMin: 1 14:53:33 -5994.684565 1.1098 MDMin: 2 14:53:34 -5995.076589 0.3805 MDMin: 3 14:53:34 -5995.092941 0.4161 MDMin: 4 14:53:35 -5995.119212 0.1976 MDMin: 5 14:53:35 -5995.118782 0.2133 MDMin: 6 14:53:36 -5995.126712 0.0998 MDMin: 7 14:53:36 -5995.126721 0.1183 MDMin: 8 14:53:37 -5995.129209 0.0557 MDMin: 9 14:53:37 -5995.129496 0.0686 MDMin: 10 14:53:38 -5995.130292 0.0354 MDMin: 11 14:53:38 -5995.130592 0.0384 MDMin: 12 14:53:39 -5995.130847 0.0205 MDMin: 13 14:53:39 -5995.131076 0.0202 MDMin: 14 14:53:40 -5995.131209 0.0117 MDMin: 15 14:53:40 -5995.131348 0.0136 MDMin: 16 14:53:41 -5995.131459 0.0258 MDMin: 17 14:53:41 -5995.131504 0.0168 MDMin: 18 14:53:42 -5995.131531 0.0115 MDMin: 19 14:53:42 -5995.131596 0.0120 MDMin: 20 14:53:42 -5995.131674 0.0191 MDMin: 21 14:53:43 -5995.131705 0.0203 MDMin: 22 14:53:43 -5995.131720 0.0136 MDMin: 23 14:53:44 -5995.131748 0.0142 MDMin: 24 14:53:44 -5995.131786 0.0151 MDMin: 25 14:53:45 -5995.131806 0.0171 MDMin: 26 14:53:45 -5995.131816 0.0190 MDMin: 27 14:53:46 -5995.131829 0.0222 MDMin: 28 14:53:46 -5995.131848 0.0286 MDMin: 29 14:53:47 -5995.131862 0.0359 MDMin: 30 14:53:47 -5995.131870 0.0412 MDMin: 31 14:53:48 -5995.131876 0.0469 MDMin: 32 14:53:48 -5995.131886 0.0586 MDMin: 33 14:53:49 -5995.131895 0.0746 MDMin: 34 14:53:49 -5995.131900 0.0876 MDMin: 35 14:53:50 -5995.131903 0.0989 MDMin: 36 14:53:50 -5995.131908 0.1173 MDMin: 37 14:53:51 -5995.131912 0.1433 MDMin: 38 14:53:51 -5995.131915 0.1659 MDMin: 39 14:53:52 -5995.131917 0.1841 MDMin: 40 14:53:52 -5995.131919 0.2061 MDMin: 41 14:53:53 -5995.131921 0.2331 MDMin: 42 14:53:53 -5995.131922 0.2551 MDMin: 43 14:53:54 -5995.131922 0.2696 MDMin: 44 14:53:54 -5995.131923 0.2800 MDMin: 45 14:53:55 -5995.131923 0.2866 MDMin: 46 14:53:55 -5995.131923 0.2856 MDMin: 47 14:53:56 -5995.131923 0.2796 MDMin: 48 14:53:56 -5995.131922 0.2697 MDMin: 49 14:53:57 -5995.131921 0.2517 MDMin: 50 14:53:57 -5995.131920 0.2311 MDMin: 51 14:53:57 -5995.131920 0.2141 MDMin: 52 14:53:58 -5995.131919 0.1966 MDMin: 53 14:53:58 -5995.131917 0.1737 MDMin: 54 14:53:59 -5995.131916 0.1523 MDMin: 55 14:53:59 -5995.131914 0.1381 MDMin: 56 14:54:00 -5995.131913 0.1247 MDMin: 57 14:54:01 -5995.131911 0.1073 MDMin: 58 14:54:01 -5995.131909 0.0919 MDMin: 59 14:54:02 -5995.131907 0.0827 MDMin: 60 14:54:02 -5995.131906 0.0748 MDMin: 61 14:54:03 -5995.131903 0.0638 MDMin: 62 14:54:04 -5995.131901 0.0542 MDMin: 63 14:54:04 -5995.131899 0.0488 MDMin: 64 14:54:05 -5995.131898 0.0446 MDMin: 65 14:54:05 -5995.131895 0.0375 MDMin: 66 14:54:06 -5995.131892 0.0308 MDMin: 67 14:54:07 -5995.131890 0.0277 MDMin: 68 14:54:07 -5995.131888 0.0257 MDMin: 69 14:54:08 -5995.131885 0.0225 MDMin: 70 14:54:08 -5995.131880 0.0208 MDMin: 71 14:54:09 -5995.131772 0.1400 MDMin: 72 14:54:09 -5995.131691 0.1413 MDMin: 73 14:54:10 -5995.131533 0.1415 MDMin: 74 14:54:11 -5995.131368 0.1381 MDMin: 75 14:54:11 -5995.131286 0.1349 MDMin: 76 14:54:12 -5995.131232 0.1324 MDMin: 77 14:54:12 -5995.131093 0.1229 MDMin: 78 14:54:12 -5995.130897 0.1039 MDMin: 79 14:54:13 -5995.130799 0.0938 MDMin: 80 14:54:13 -5995.130758 0.0894 MDMin: 81 14:54:13 -5995.130685 0.0809 MDMin: 82 14:54:14 -5995.130569 0.0670 MDMin: 83 14:54:14 -5995.130488 0.0792 MDMin: 84 14:54:15 -5995.130448 0.0864 MDMin: 85 14:54:15 -5995.130412 0.0939 MDMin: 86 14:54:16 -5995.130344 0.1100 MDMin: 87 14:54:16 -5995.130273 0.1315 MDMin: 88 14:54:17 -5995.130235 0.1458 MDMin: 89 14:54:17 -5995.130211 0.1561 MDMin: 90 14:54:18 -5995.130173 0.1739 MDMin: 91 14:54:18 -5995.130128 0.1985 MDMin: 92 14:54:19 -5995.130099 0.2153 MDMin: 93 14:54:19 -5995.130083 0.2257 MDMin: 94 14:54:20 -5995.130062 0.2381 MDMin: 95 14:54:20 -5995.130037 0.2505 MDMin: 96 14:54:21 -5995.130020 0.2559 MDMin: 97 14:54:21 -5995.130010 0.2565 MDMin: 98 14:54:22 -5995.130000 0.2545 MDMin: 99 14:54:22 -5995.129988 0.2461 MDMin: 100 14:54:23 -5995.129980 0.2334 MDMin: 101 14:54:23 -5995.129977 0.2232 MDMin: 102 14:54:23 -5995.129974 0.2113 MDMin: 103 14:54:24 -5995.129973 0.1903 MDMin: 104 14:54:24 -5995.129974 0.1704 MDMin: 105 14:54:24 -5995.129975 0.1576 MDMin: 106 14:54:25 -5995.129978 0.1461 MDMin: 107 14:54:25 -5995.129985 0.1264 MDMin: 108 14:54:26 -5995.129994 0.1088 MDMin: 109 14:54:26 -5995.130000 0.0990 MDMin: 110 14:54:26 -5995.130007 0.0912 MDMin: 111 14:54:27 -5995.130021 0.0775 MDMin: 112 14:54:27 -5995.130039 0.0644 MDMin: 113 14:54:27 -5995.130051 0.0582 MDMin: 114 14:54:28 -5995.130059 0.0542 MDMin: 115 14:54:28 -5995.130081 0.0455 MDMin: 116 14:54:28 -5995.130113 0.0352 MDMin: 117 14:54:29 -5995.130131 0.0311 MDMin: 118 14:54:29 -5995.130142 0.0291 MDMin: 119 14:54:30 -5995.130168 0.0247 MDMin: 120 14:54:30 -5995.130212 0.0208 MDMin: 121 14:54:31 -5995.130239 0.0232 MDMin: 122 14:54:31 -5995.130251 0.0205 MDMin: 123 14:54:31 -5995.130278 0.0203 MDMin: 124 14:54:32 -5995.130325 0.0199 MDMin: 125 14:54:32 -5995.130356 0.0197 MDMin: 126 14:54:33 -5995.130371 0.0198 MDMin: 127 14:54:33 -5995.130396 0.0199 MDMin: 128 14:54:33 -5995.130441 0.0200 MDMin: 129 14:54:34 -5995.130475 0.0201 MDMin: 130 14:54:34 -5995.130493 0.0201 MDMin: 131 14:54:35 -5995.130514 0.0201 MDMin: 132 14:54:35 -5995.130557 0.0201 MDMin: 133 14:54:36 -5995.130599 0.0201 MDMin: 134 14:54:36 -5995.130620 0.0201 MDMin: 135 14:54:36 -5995.130635 0.0201 MDMin: 136 14:54:37 -5995.130680 0.0200 MDMin: 137 14:54:37 -5995.130752 0.0199 MDMin: 138 14:54:37 -5995.130791 0.0198 MDMin: 139 14:54:38 -5995.130807 0.0197 MDMin: 140 14:54:38 -5995.130746 0.1630 MDMin: 141 14:54:39 -5995.130664 0.1610 MDMin: 142 14:54:39 -5995.130512 0.1480 MDMin: 143 14:54:40 -5995.130354 0.1225 MDMin: 144 14:54:40 -5995.130315 0.1141 MDMin: 145 14:54:40 -5995.130288 0.1086 MDMin: 146 14:54:41 -5995.130234 0.0963 MDMin: 147 14:54:41 -5995.130160 0.0764 MDMin: 148 14:54:42 -5995.130125 0.0676 MDMin: 149 14:54:42 -5995.130109 0.0636 MDMin: 150 14:54:43 -5995.130078 0.0556 MDMin: 151 14:54:43 -5995.130036 0.0435 MDMin: 152 14:54:44 -5995.130016 0.0375 MDMin: 153 14:54:44 -5995.130008 0.0350 MDMin: 154 14:54:45 -5995.129994 0.0304 MDMin: 155 14:54:45 -5995.129979 0.0290 MDMin: 156 14:54:46 -5995.129973 0.0286 MDMin: 157 14:54:46 -5995.129972 0.0285 MDMin: 158 14:54:47 -5995.129971 0.0283 MDMin: 159 14:54:47 -5995.129974 0.0279 MDMin: 160 14:54:48 -5995.129980 0.0275 MDMin: 161 14:54:48 -5995.129985 0.0273 MDMin: 162 14:54:49 -5995.129990 0.0272 MDMin: 163 14:54:49 -5995.130004 0.0268 MDMin: 164 14:54:50 -5995.130024 0.0264 MDMin: 165 14:54:50 -5995.130038 0.0261 MDMin: 166 14:54:51 -5995.130047 0.0260 MDMin: 167 14:54:51 -5995.130068 0.0256 MDMin: 168 14:54:52 -5995.130102 0.0252 MDMin: 169 14:54:52 -5995.130125 0.0249 MDMin: 170 14:54:53 -5995.130139 0.0248 MDMin: 171 14:54:53 -5995.130162 0.0246 MDMin: 172 14:54:54 -5995.130200 0.0242 MDMin: 173 14:54:54 -5995.130230 0.0240 MDMin: 174 14:54:54 -5995.130249 0.0238 MDMin: 175 14:54:54 -5995.130272 0.0236 MDMin: 176 14:54:55 -5995.130311 0.0233 MDMin: 177 14:54:55 -5995.130348 0.0231 MDMin: 178 14:54:56 -5995.130372 0.0229 MDMin: 179 14:54:56 -5995.130395 0.0227 MDMin: 180 14:54:57 -5995.130434 0.0225 MDMin: 181 14:54:57 -5995.130478 0.0223 MDMin: 182 14:54:57 -5995.130507 0.0229 MDMin: 183 14:54:57 -5995.130531 0.0234 MDMin: 184 14:54:58 -5995.130569 0.0244 MDMin: 185 14:54:58 -5995.130616 0.0256 MDMin: 186 14:54:58 -5995.130650 0.0266 MDMin: 187 14:54:59 -5995.130675 0.0274 MDMin: 188 14:54:59 -5995.130712 0.0287 MDMin: 189 14:55:00 -5995.130759 0.0305 MDMin: 190 14:55:00 -5995.130796 0.0322 MDMin: 191 14:55:01 -5995.130823 0.0335 MDMin: 192 14:55:01 -5995.130859 0.0354 MDMin: 193 14:55:02 -5995.130904 0.0381 MDMin: 194 14:55:02 -5995.130943 0.0407 MDMin: 195 14:55:02 -5995.130973 0.0429 MDMin: 196 14:55:03 -5995.131007 0.0456 MDMin: 197 14:55:03 -5995.131051 0.0496 MDMin: 198 14:55:03 -5995.131091 0.0539 MDMin: 199 14:55:04 -5995.131123 0.0577 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5995.233292 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5750362786 Migration Energy: 1.78740875088 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7925320980730248, 3.576122504578052] [6, 1.7885478090470315, 3.575239495553433] [7, 1.787408750882605, 3.5750362786029655] [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: [1.7925320980730248, 1.7885478090470315] Fitting Results: (array([1.78307488, 1.18215169]), 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: [1.7885478090470315, 1.787408750882605] Fitting Results: (array([1.78547146, 0.66449245]), 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: [1.7925320980730248, 1.7885478090470315, 1.787408750882605] Fitting Results: (array([1.78414926, 1.03189385]), array([2.22774091e-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: [3.576122504578052, 3.575239495553433] Fitting Results: (array([3.57402657, 0.26199169]), 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: [3.575239495553433, 3.5750362786029655] Fitting Results: (array([3.57469065, 0.11855069]), 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: [3.576122504578052, 3.575239495553433, 3.5750362786029655] Fitting Results: (array([3.57432428, 0.22035593]), array([1.71050108e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7854714551068882, 0.0013221945565150025] Vacancy Formation Energy: [3.574690649773824, 0.00036637521809082047] FIRE Uncertainty: 1.00709394246e-06 [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" 1.7854714551068882 "source-unit" "eV" "source-std-uncert-value" 0.0013221945565150025 } "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" 3.16484924406 "source-unit" "angstrom" } "host-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "host-c" { "source-value" 3.16484924406 "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" 3.574690649773824 "source-unit" "eV" "source-std-uncert-value" 0.00036637521809082047 } "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" 3.16484924406 "source-unit" "angstrom" } "host-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "host-c" { "source-value" 3.16484924406 "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" -17.51998755289456 "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" 3.16484924406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16484924406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16484924406 "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" ] } } ]