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_2004_W__MO_524392058194_005 bcc [3.164849244058132] 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 12:07:15 -2174.938241 1.5619 MDMin: 1 12:07:16 -2175.324080 1.1095 MDMin: 2 12:07:16 -2175.715916 0.3805 MDMin: 3 12:07:17 -2175.731113 0.4163 MDMin: 4 12:07:17 -2175.757654 0.1980 MDMin: 5 12:07:18 -2175.756940 0.2146 MDMin: 6 12:07:18 -2175.765053 0.1019 MDMin: 7 12:07:19 -2175.764977 0.1204 MDMin: 8 12:07:20 -2175.767535 0.0573 MDMin: 9 12:07:21 -2175.767744 0.0705 MDMin: 10 12:07:21 -2175.768558 0.0370 MDMin: 11 12:07:22 -2175.768770 0.0398 MDMin: 12 12:07:22 -2175.769026 0.0220 MDMin: 13 12:07:23 -2175.769175 0.0228 MDMin: 14 12:07:24 -2175.769257 0.0116 MDMin: 15 12:07:25 -2175.769348 0.0151 MDMin: 16 12:07:25 -2175.769397 0.0129 MDMin: 17 12:07:26 -2175.769436 0.0137 MDMin: 18 12:07:27 -2175.769468 0.0147 MDMin: 19 12:07:28 -2175.769484 0.0155 MDMin: 20 12:07:29 -2175.769493 0.0160 MDMin: 21 12:07:29 -2175.769501 0.0167 MDMin: 22 12:07:30 -2175.769509 0.0177 MDMin: 23 12:07:31 -2175.769515 0.0187 MDMin: 24 12:07:31 -2175.769518 0.0195 MDMin: 25 12:07:32 -2175.769521 0.0204 MDMin: 26 12:07:33 -2175.769524 0.0240 MDMin: 27 12:07:33 -2175.769525 0.0296 MDMin: 28 12:07:34 -2175.769526 0.0349 MDMin: 29 12:07:35 -2175.769526 0.0414 MDMin: 30 12:07:35 -2175.769525 0.0511 MDMin: 31 12:07:36 -2175.769525 0.0628 MDMin: 32 12:07:36 -2175.769524 0.0744 MDMin: 33 12:07:37 -2175.769523 0.0871 MDMin: 34 12:07:38 -2175.769521 0.1040 MDMin: 35 12:07:39 -2175.769519 0.1242 MDMin: 36 12:07:39 -2175.769517 0.1445 MDMin: 37 12:07:40 -2175.769515 0.1644 MDMin: 38 12:07:41 -2175.769513 0.1871 MDMin: 39 12:07:41 -2175.769511 0.2117 MDMin: 40 12:07:42 -2175.769508 0.2340 MDMin: 41 12:07:42 -2175.769506 0.2527 MDMin: 42 12:07:43 -2175.769504 0.2691 MDMin: 43 12:07:44 -2175.769501 0.2806 MDMin: 44 12:07:44 -2175.769499 0.2864 MDMin: 45 12:07:45 -2175.769496 0.2863 MDMin: 46 12:07:46 -2175.769494 0.2811 MDMin: 47 12:07:46 -2175.769491 0.2701 MDMin: 48 12:07:47 -2175.769489 0.2548 MDMin: 49 12:07:48 -2175.769486 0.2389 MDMin: 50 12:07:49 -2175.769484 0.2212 MDMin: 51 12:07:49 -2175.769481 0.2002 MDMin: 52 12:07:50 -2175.769478 0.1808 MDMin: 53 12:07:51 -2175.769476 0.1639 MDMin: 54 12:07:51 -2175.769473 0.1475 MDMin: 55 12:07:52 -2175.769470 0.1300 MDMin: 56 12:07:53 -2175.769468 0.1151 MDMin: 57 12:07:53 -2175.769465 0.1035 MDMin: 58 12:07:54 -2175.769463 0.0918 MDMin: 59 12:07:54 -2175.769460 0.0800 MDMin: 60 12:07:55 -2175.769457 0.0705 MDMin: 61 12:07:56 -2175.769455 0.0633 MDMin: 62 12:07:56 -2175.769452 0.0564 MDMin: 63 12:07:57 -2175.769449 0.0492 MDMin: 64 12:07:57 -2175.769447 0.0433 MDMin: 65 12:07:58 -2175.769444 0.0387 MDMin: 66 12:07:59 -2175.769442 0.0342 MDMin: 67 12:07:59 -2175.769439 0.0298 MDMin: 68 12:08:00 -2175.769436 0.0263 MDMin: 69 12:08:01 -2175.769434 0.0237 MDMin: 70 12:08:01 -2175.769431 0.0210 MDMin: 71 12:08:01 -2175.769428 0.0193 MDMin: 72 12:08:02 -2175.769364 0.1509 MDMin: 73 12:08:03 -2175.769250 0.1520 MDMin: 74 12:08:04 -2175.769074 0.1502 MDMin: 75 12:08:04 -2175.768949 0.1457 MDMin: 76 12:08:05 -2175.768880 0.1423 MDMin: 77 12:08:06 -2175.768784 0.1363 MDMin: 78 12:08:07 -2175.768640 0.1243 MDMin: 79 12:08:07 -2175.768535 0.1137 MDMin: 80 12:08:08 -2175.768476 0.1074 MDMin: 81 12:08:08 -2175.768401 0.0995 MDMin: 82 12:08:09 -2175.768289 0.0863 MDMin: 83 12:08:09 -2175.768200 0.0758 MDMin: 84 12:08:10 -2175.768149 0.0701 MDMin: 85 12:08:11 -2175.768095 0.0712 MDMin: 86 12:08:11 -2175.768013 0.0825 MDMin: 87 12:08:11 -2175.767938 0.0950 MDMin: 88 12:08:11 -2175.767892 0.1043 MDMin: 89 12:08:11 -2175.767853 0.1131 MDMin: 90 12:08:11 -2175.767798 0.1279 MDMin: 91 12:08:12 -2175.767741 0.1457 MDMin: 92 12:08:12 -2175.767704 0.1597 MDMin: 93 12:08:12 -2175.767676 0.1713 MDMin: 94 12:08:12 -2175.767640 0.1877 MDMin: 95 12:08:13 -2175.767602 0.2065 MDMin: 96 12:08:14 -2175.767575 0.2207 MDMin: 97 12:08:14 -2175.767555 0.2310 MDMin: 98 12:08:15 -2175.767533 0.2407 MDMin: 99 12:08:16 -2175.767510 0.2492 MDMin: 100 12:08:16 -2175.767493 0.2524 MDMin: 101 12:08:17 -2175.767481 0.2520 MDMin: 102 12:08:18 -2175.767469 0.2481 MDMin: 103 12:08:19 -2175.767458 0.2385 MDMin: 104 12:08:20 -2175.767450 0.2271 MDMin: 105 12:08:20 -2175.767445 0.2166 MDMin: 106 12:08:21 -2175.767441 0.2025 MDMin: 107 12:08:22 -2175.767438 0.1829 MDMin: 108 12:08:23 -2175.767438 0.1668 MDMin: 109 12:08:24 -2175.767439 0.1543 MDMin: 110 12:08:25 -2175.767441 0.1399 MDMin: 111 12:08:26 -2175.767446 0.1218 MDMin: 112 12:08:27 -2175.767452 0.1088 MDMin: 113 12:08:28 -2175.767457 0.0994 MDMin: 114 12:08:28 -2175.767465 0.0883 MDMin: 115 12:08:29 -2175.767477 0.0758 MDMin: 116 12:08:31 -2175.767488 0.0670 MDMin: 117 12:08:31 -2175.767497 0.0612 MDMin: 118 12:08:32 -2175.767510 0.0544 MDMin: 119 12:08:33 -2175.767527 0.0464 MDMin: 120 12:08:35 -2175.767542 0.0408 MDMin: 121 12:08:36 -2175.767555 0.0370 MDMin: 122 12:08:37 -2175.767571 0.0326 MDMin: 123 12:08:38 -2175.767594 0.0277 MDMin: 124 12:08:39 -2175.767612 0.0245 MDMin: 125 12:08:40 -2175.767627 0.0224 MDMin: 126 12:08:41 -2175.767647 0.0209 MDMin: 127 12:08:41 -2175.767674 0.0226 MDMin: 128 12:08:42 -2175.767696 0.0209 MDMin: 129 12:08:43 -2175.767711 0.0203 MDMin: 130 12:08:45 -2175.767736 0.0201 MDMin: 131 12:08:45 -2175.767768 0.0204 MDMin: 132 12:08:46 -2175.767790 0.0205 MDMin: 133 12:08:47 -2175.767807 0.0206 MDMin: 134 12:08:48 -2175.767835 0.0207 MDMin: 135 12:08:49 -2175.767873 0.0208 MDMin: 136 12:08:50 -2175.767897 0.0208 MDMin: 137 12:08:50 -2175.767912 0.0208 MDMin: 138 12:08:51 -2175.767947 0.0208 MDMin: 139 12:08:52 -2175.767996 0.0207 MDMin: 140 12:08:53 -2175.768022 0.0207 MDMin: 141 12:08:54 -2175.768037 0.0207 MDMin: 142 12:08:55 -2175.768075 0.0206 MDMin: 143 12:08:55 -2175.768136 0.0204 MDMin: 144 12:08:56 -2175.768170 0.0203 MDMin: 145 12:08:57 -2175.768186 0.0202 MDMin: 146 12:08:58 -2175.768218 0.0201 MDMin: 147 12:08:59 -2175.768250 0.1631 MDMin: 148 12:09:00 -2175.768173 0.1622 MDMin: 149 12:09:01 -2175.768044 0.1545 MDMin: 150 12:09:01 -2175.767956 0.1453 MDMin: 151 12:09:01 -2175.767918 0.1400 MDMin: 152 12:09:02 -2175.767875 0.1329 MDMin: 153 12:09:03 -2175.767790 0.1156 MDMin: 154 12:09:04 -2175.767716 0.0986 MDMin: 155 12:09:05 -2175.767687 0.0916 MDMin: 156 12:09:06 -2175.767665 0.0863 MDMin: 157 12:09:07 -2175.767611 0.0716 MDMin: 158 12:09:08 -2175.767538 0.0515 MDMin: 159 12:09:09 -2175.767508 0.0433 MDMin: 160 12:09:09 -2175.767498 0.0404 MDMin: 161 12:09:10 -2175.767482 0.0358 MDMin: 162 12:09:11 -2175.767458 0.0294 MDMin: 163 12:09:12 -2175.767444 0.0289 MDMin: 164 12:09:12 -2175.767440 0.0287 MDMin: 165 12:09:13 -2175.767438 0.0285 MDMin: 166 12:09:14 -2175.767435 0.0281 MDMin: 167 12:09:15 -2175.767441 0.0276 MDMin: 168 12:09:15 -2175.767452 0.0271 MDMin: 169 12:09:16 -2175.767457 0.0270 MDMin: 170 12:09:16 -2175.767462 0.0268 MDMin: 171 12:09:17 -2175.767480 0.0264 MDMin: 172 12:09:17 -2175.767516 0.0257 MDMin: 173 12:09:18 -2175.767551 0.0253 MDMin: 174 12:09:19 -2175.767565 0.0251 MDMin: 175 12:09:19 -2175.767576 0.0250 MDMin: 176 12:09:20 -2175.767608 0.0246 MDMin: 177 12:09:21 -2175.767664 0.0241 MDMin: 178 12:09:21 -2175.767708 0.0237 MDMin: 179 12:09:22 -2175.767726 0.0236 MDMin: 180 12:09:23 -2175.767741 0.0235 MDMin: 181 12:09:24 -2175.767784 0.0231 MDMin: 182 12:09:24 -2175.767856 0.0226 MDMin: 183 12:09:25 -2175.767917 0.0260 MDMin: 184 12:09:26 -2175.767940 0.0221 MDMin: 185 12:09:26 -2175.767957 0.0220 MDMin: 186 12:09:27 -2175.768006 0.0224 MDMin: 187 12:09:27 -2175.768084 0.0243 MDMin: 188 12:09:28 -2175.768144 0.0325 MDMin: 189 12:09:28 -2175.768168 0.0269 MDMin: 190 12:09:28 -2175.768186 0.0276 MDMin: 191 12:09:30 -2175.768239 0.0297 MDMin: 192 12:09:30 -2175.768324 0.0338 MDMin: 193 12:09:31 -2175.768393 0.0439 MDMin: 194 12:09:32 -2175.768419 0.0399 MDMin: 195 12:09:32 -2175.768439 0.0415 MDMin: 196 12:09:33 -2175.768492 0.0461 MDMin: 197 12:09:33 -2175.768576 0.0550 MDMin: 198 12:09:34 -2175.768642 0.0640 MDMin: 199 12:09:34 -2175.768668 0.0684 MDMin: 200 12:09:35 -2175.768688 0.0720 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2175.870332 Iterations: 15 Function evaluations: 30 Formation Energy: 3.576123220527279 Migration Energy: 1.7919950792288546 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:09:36 -3769.258897 1.5632 MDMin: 1 12:09:37 -3769.645179 1.1100 MDMin: 2 12:09:38 -3770.037536 0.3807 MDMin: 3 12:09:38 -3770.053496 0.4165 MDMin: 4 12:09:39 -3770.079947 0.1978 MDMin: 5 12:09:40 -3770.079494 0.2137 MDMin: 6 12:09:40 -3770.087498 0.1002 MDMin: 7 12:09:41 -3770.087532 0.1183 MDMin: 8 12:09:42 -3770.090043 0.0561 MDMin: 9 12:09:42 -3770.090347 0.0693 MDMin: 10 12:09:43 -3770.091146 0.0361 MDMin: 11 12:09:44 -3770.091444 0.0389 MDMin: 12 12:09:45 -3770.091697 0.0210 MDMin: 13 12:09:46 -3770.091913 0.0205 MDMin: 14 12:09:47 -3770.092036 0.0120 MDMin: 15 12:09:48 -3770.092160 0.0135 MDMin: 16 12:09:48 -3770.092245 0.0255 MDMin: 17 12:09:49 -3770.092279 0.0136 MDMin: 18 12:09:50 -3770.092302 0.0122 MDMin: 19 12:09:51 -3770.092357 0.0128 MDMin: 20 12:09:52 -3770.092420 0.0181 MDMin: 21 12:09:53 -3770.092443 0.0195 MDMin: 22 12:09:53 -3770.092453 0.0148 MDMin: 23 12:09:54 -3770.092473 0.0155 MDMin: 24 12:09:55 -3770.092499 0.0167 MDMin: 25 12:09:56 -3770.092512 0.0197 MDMin: 26 12:09:57 -3770.092518 0.0221 MDMin: 27 12:09:58 -3770.092525 0.0260 MDMin: 28 12:09:58 -3770.092535 0.0340 MDMin: 29 12:09:59 -3770.092541 0.0432 MDMin: 30 12:10:00 -3770.092545 0.0501 MDMin: 31 12:10:00 -3770.092547 0.0570 MDMin: 32 12:10:01 -3770.092550 0.0703 MDMin: 33 12:10:01 -3770.092553 0.0880 MDMin: 34 12:10:02 -3770.092554 0.1029 MDMin: 35 12:10:03 -3770.092555 0.1161 MDMin: 36 12:10:03 -3770.092555 0.1353 MDMin: 37 12:10:04 -3770.092556 0.1611 MDMin: 38 12:10:05 -3770.092555 0.1844 MDMin: 39 12:10:06 -3770.092555 0.2035 MDMin: 40 12:10:06 -3770.092554 0.2241 MDMin: 41 12:10:07 -3770.092553 0.2480 MDMin: 42 12:10:08 -3770.092552 0.2674 MDMin: 43 12:10:09 -3770.092551 0.2784 MDMin: 44 12:10:10 -3770.092550 0.2860 MDMin: 45 12:10:11 -3770.092548 0.2885 MDMin: 46 12:10:11 -3770.092546 0.2837 MDMin: 47 12:10:11 -3770.092544 0.2753 MDMin: 48 12:10:12 -3770.092543 0.2638 MDMin: 49 12:10:13 -3770.092541 0.2456 MDMin: 50 12:10:14 -3770.092538 0.2248 MDMin: 51 12:10:15 -3770.092537 0.2072 MDMin: 52 12:10:15 -3770.092535 0.1908 MDMin: 53 12:10:16 -3770.092532 0.1696 MDMin: 54 12:10:17 -3770.092530 0.1490 MDMin: 55 12:10:17 -3770.092528 0.1346 MDMin: 56 12:10:18 -3770.092526 0.1223 MDMin: 57 12:10:19 -3770.092523 0.1065 MDMin: 58 12:10:20 -3770.092520 0.0913 MDMin: 59 12:10:21 -3770.092518 0.0820 MDMin: 60 12:10:22 -3770.092516 0.0747 MDMin: 61 12:10:22 -3770.092513 0.0644 MDMin: 62 12:10:23 -3770.092510 0.0548 MDMin: 63 12:10:24 -3770.092508 0.0493 MDMin: 64 12:10:25 -3770.092506 0.0453 MDMin: 65 12:10:25 -3770.092503 0.0385 MDMin: 66 12:10:26 -3770.092499 0.0317 MDMin: 67 12:10:26 -3770.092497 0.0285 MDMin: 68 12:10:26 -3770.092496 0.0265 MDMin: 69 12:10:27 -3770.092492 0.0223 MDMin: 70 12:10:27 -3770.092487 0.0191 MDMin: 71 12:10:27 -3770.092411 0.1460 MDMin: 72 12:10:27 -3770.092329 0.1471 MDMin: 73 12:10:27 -3770.092172 0.1468 MDMin: 74 12:10:27 -3770.092013 0.1426 MDMin: 75 12:10:27 -3770.091932 0.1391 MDMin: 76 12:10:27 -3770.091877 0.1362 MDMin: 77 12:10:28 -3770.091736 0.1258 MDMin: 78 12:10:28 -3770.091542 0.1062 MDMin: 79 12:10:28 -3770.091451 0.0966 MDMin: 80 12:10:28 -3770.091409 0.0920 MDMin: 81 12:10:28 -3770.091328 0.0827 MDMin: 82 12:10:28 -3770.091207 0.0680 MDMin: 83 12:10:28 -3770.091127 0.0764 MDMin: 84 12:10:29 -3770.091087 0.0829 MDMin: 85 12:10:29 -3770.091047 0.0901 MDMin: 86 12:10:29 -3770.090974 0.1053 MDMin: 87 12:10:29 -3770.090902 0.1241 MDMin: 88 12:10:29 -3770.090863 0.1368 MDMin: 89 12:10:30 -3770.090838 0.1461 MDMin: 90 12:10:31 -3770.090794 0.1637 MDMin: 91 12:10:31 -3770.090745 0.1872 MDMin: 92 12:10:32 -3770.090715 0.2030 MDMin: 93 12:10:33 -3770.090696 0.2136 MDMin: 94 12:10:33 -3770.090672 0.2271 MDMin: 95 12:10:34 -3770.090643 0.2418 MDMin: 96 12:10:36 -3770.090623 0.2503 MDMin: 97 12:10:37 -3770.090611 0.2533 MDMin: 98 12:10:38 -3770.090598 0.2541 MDMin: 99 12:10:39 -3770.090584 0.2500 MDMin: 100 12:10:39 -3770.090573 0.2415 MDMin: 101 12:10:40 -3770.090568 0.2331 MDMin: 102 12:10:40 -3770.090563 0.2229 MDMin: 103 12:10:41 -3770.090558 0.2050 MDMin: 104 12:10:42 -3770.090556 0.1859 MDMin: 105 12:10:42 -3770.090557 0.1737 MDMin: 106 12:10:43 -3770.090558 0.1614 MDMin: 107 12:10:44 -3770.090561 0.1424 MDMin: 108 12:10:45 -3770.090567 0.1237 MDMin: 109 12:10:45 -3770.090572 0.1132 MDMin: 110 12:10:46 -3770.090577 0.1047 MDMin: 111 12:10:46 -3770.090588 0.0901 MDMin: 112 12:10:47 -3770.090602 0.0757 MDMin: 113 12:10:47 -3770.090612 0.0685 MDMin: 114 12:10:47 -3770.090619 0.0637 MDMin: 115 12:10:48 -3770.090637 0.0545 MDMin: 116 12:10:49 -3770.090662 0.0439 MDMin: 117 12:10:49 -3770.090677 0.0391 MDMin: 118 12:10:50 -3770.090687 0.0366 MDMin: 119 12:10:50 -3770.090711 0.0307 MDMin: 120 12:10:51 -3770.090751 0.0235 MDMin: 121 12:10:52 -3770.090774 0.0240 MDMin: 122 12:10:52 -3770.090786 0.0208 MDMin: 123 12:10:53 -3770.090810 0.0206 MDMin: 124 12:10:54 -3770.090852 0.0202 MDMin: 125 12:10:55 -3770.090880 0.0200 MDMin: 126 12:10:56 -3770.090894 0.0199 MDMin: 127 12:10:57 -3770.090917 0.0199 MDMin: 128 12:10:58 -3770.090958 0.0201 MDMin: 129 12:10:59 -3770.090990 0.0202 MDMin: 130 12:11:00 -3770.091007 0.0203 MDMin: 131 12:11:01 -3770.091026 0.0203 MDMin: 132 12:11:02 -3770.091066 0.0203 MDMin: 133 12:11:03 -3770.091108 0.0204 MDMin: 134 12:11:04 -3770.091129 0.0204 MDMin: 135 12:11:05 -3770.091144 0.0203 MDMin: 136 12:11:06 -3770.091185 0.0203 MDMin: 137 12:11:06 -3770.091249 0.0202 MDMin: 138 12:11:07 -3770.091281 0.0201 MDMin: 139 12:11:08 -3770.091297 0.0201 MDMin: 140 12:11:08 -3770.091326 0.0200 MDMin: 141 12:11:09 -3770.091377 0.0199 MDMin: 142 12:11:10 -3770.091340 0.1646 MDMin: 143 12:11:11 -3770.091276 0.1636 MDMin: 144 12:11:12 -3770.091170 0.1573 MDMin: 145 12:11:13 -3770.091088 0.1491 MDMin: 146 12:11:14 -3770.091046 0.1437 MDMin: 147 12:11:14 -3770.091006 0.1374 MDMin: 148 12:11:16 -3770.090926 0.1223 MDMin: 149 12:11:17 -3770.090850 0.1047 MDMin: 150 12:11:18 -3770.090818 0.0974 MDMin: 151 12:11:19 -3770.090796 0.0920 MDMin: 152 12:11:19 -3770.090742 0.0776 MDMin: 153 12:11:20 -3770.090674 0.0588 MDMin: 154 12:11:21 -3770.090649 0.0522 MDMin: 155 12:11:21 -3770.090637 0.0489 MDMin: 156 12:11:22 -3770.090615 0.0428 MDMin: 157 12:11:23 -3770.090587 0.0336 MDMin: 158 12:11:23 -3770.090572 0.0294 MDMin: 159 12:11:24 -3770.090567 0.0293 MDMin: 160 12:11:25 -3770.090561 0.0290 MDMin: 161 12:11:25 -3770.090554 0.0286 MDMin: 162 12:11:26 -3770.090553 0.0282 MDMin: 163 12:11:27 -3770.090553 0.0280 MDMin: 164 12:11:28 -3770.090555 0.0278 MDMin: 165 12:11:29 -3770.090562 0.0275 MDMin: 166 12:11:29 -3770.090575 0.0270 MDMin: 167 12:11:30 -3770.090585 0.0268 MDMin: 168 12:11:32 -3770.090591 0.0266 MDMin: 169 12:11:33 -3770.090608 0.0263 MDMin: 170 12:11:34 -3770.090636 0.0258 MDMin: 171 12:11:35 -3770.090657 0.0255 MDMin: 172 12:11:36 -3770.090668 0.0254 MDMin: 173 12:11:37 -3770.090686 0.0252 MDMin: 174 12:11:38 -3770.090717 0.0248 MDMin: 175 12:11:39 -3770.090747 0.0245 MDMin: 176 12:11:40 -3770.090764 0.0244 MDMin: 177 12:11:41 -3770.090782 0.0242 MDMin: 178 12:11:41 -3770.090816 0.0239 MDMin: 179 12:11:42 -3770.090855 0.0236 MDMin: 180 12:11:42 -3770.090880 0.0234 MDMin: 181 12:11:43 -3770.090898 0.0233 MDMin: 182 12:11:43 -3770.090934 0.0230 MDMin: 183 12:11:44 -3770.090981 0.0227 MDMin: 184 12:11:44 -3770.091012 0.0225 MDMin: 185 12:11:45 -3770.091032 0.0224 MDMin: 186 12:11:46 -3770.091066 0.0221 MDMin: 187 12:11:46 -3770.091113 0.0225 MDMin: 188 12:11:47 -3770.091149 0.0233 MDMin: 189 12:11:48 -3770.091173 0.0239 MDMin: 190 12:11:48 -3770.091204 0.0247 MDMin: 191 12:11:49 -3770.091249 0.0260 MDMin: 192 12:11:50 -3770.091288 0.0272 MDMin: 193 12:11:51 -3770.091315 0.0282 MDMin: 194 12:11:52 -3770.091345 0.0293 MDMin: 195 12:11:52 -3770.091387 0.0311 MDMin: 196 12:11:52 -3770.091429 0.0331 MDMin: 197 12:11:53 -3770.091460 0.0348 MDMin: 198 12:11:54 -3770.091489 0.0365 MDMin: 199 12:11:55 -3770.091529 0.0390 MDMin: 200 12:11:56 -3770.091573 0.0422 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3770.193532 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5752405029224974 Migration Energy: 1.7885453346675604 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:12:01 -5994.298190 1.5632 MDMin: 1 12:12:03 -5994.684460 1.1099 MDMin: 2 12:12:04 -5995.076586 0.3809 MDMin: 3 12:12:04 -5995.092912 0.4164 MDMin: 4 12:12:05 -5995.119214 0.1976 MDMin: 5 12:12:06 -5995.118775 0.2135 MDMin: 6 12:12:07 -5995.126716 0.0998 MDMin: 7 12:12:08 -5995.126722 0.1184 MDMin: 8 12:12:08 -5995.129215 0.0557 MDMin: 9 12:12:09 -5995.129501 0.0686 MDMin: 10 12:12:10 -5995.130299 0.0354 MDMin: 11 12:12:11 -5995.130598 0.0384 MDMin: 12 12:12:12 -5995.130854 0.0205 MDMin: 13 12:12:13 -5995.131083 0.0202 MDMin: 14 12:12:14 -5995.131217 0.0118 MDMin: 15 12:12:14 -5995.131355 0.0136 MDMin: 16 12:12:15 -5995.131467 0.0259 MDMin: 17 12:12:15 -5995.131512 0.0169 MDMin: 18 12:12:16 -5995.131540 0.0090 MDMin: 19 12:12:16 -5995.131605 0.0094 MDMin: 20 12:12:17 -5995.131683 0.0192 MDMin: 21 12:12:18 -5995.131715 0.0203 MDMin: 22 12:12:18 -5995.131730 0.0106 MDMin: 23 12:12:19 -5995.131758 0.0110 MDMin: 24 12:12:20 -5995.131796 0.0123 MDMin: 25 12:12:21 -5995.131817 0.0154 MDMin: 26 12:12:22 -5995.131827 0.0125 MDMin: 27 12:12:22 -5995.131840 0.0137 MDMin: 28 12:12:23 -5995.131861 0.0165 MDMin: 29 12:12:23 -5995.131874 0.0195 MDMin: 30 12:12:24 -5995.131881 0.0216 MDMin: 31 12:12:24 -5995.131888 0.0241 MDMin: 32 12:12:25 -5995.131899 0.0295 MDMin: 33 12:12:25 -5995.131909 0.0367 MDMin: 34 12:12:26 -5995.131914 0.0423 MDMin: 35 12:12:26 -5995.131917 0.0471 MDMin: 36 12:12:27 -5995.131923 0.0570 MDMin: 37 12:12:27 -5995.131929 0.0719 MDMin: 38 12:12:28 -5995.131932 0.0845 MDMin: 39 12:12:28 -5995.131934 0.0947 MDMin: 40 12:12:29 -5995.131936 0.1098 MDMin: 41 12:12:29 -5995.131938 0.1323 MDMin: 42 12:12:30 -5995.131940 0.1533 MDMin: 43 12:12:31 -5995.131941 0.1701 MDMin: 44 12:12:31 -5995.131942 0.1886 MDMin: 45 12:12:32 -5995.131942 0.2125 MDMin: 46 12:12:32 -5995.131942 0.2341 MDMin: 47 12:12:33 -5995.131942 0.2481 MDMin: 48 12:12:33 -5995.131942 0.2587 MDMin: 49 12:12:33 -5995.131942 0.2670 MDMin: 50 12:12:34 -5995.131941 0.2690 MDMin: 51 12:12:35 -5995.131941 0.2656 MDMin: 52 12:12:36 -5995.131940 0.2590 MDMin: 53 12:12:37 -5995.131939 0.2454 MDMin: 54 12:12:38 -5995.131938 0.2279 MDMin: 55 12:12:38 -5995.131937 0.2127 MDMin: 56 12:12:39 -5995.131936 0.1978 MDMin: 57 12:12:40 -5995.131935 0.1774 MDMin: 58 12:12:41 -5995.131933 0.1561 MDMin: 59 12:12:42 -5995.131932 0.1422 MDMin: 60 12:12:43 -5995.131931 0.1300 MDMin: 61 12:12:43 -5995.131929 0.1131 MDMin: 62 12:12:44 -5995.131927 0.0969 MDMin: 63 12:12:45 -5995.131926 0.0872 MDMin: 64 12:12:46 -5995.131924 0.0798 MDMin: 65 12:12:47 -5995.131922 0.0683 MDMin: 66 12:12:48 -5995.131920 0.0576 MDMin: 67 12:12:49 -5995.131918 0.0518 MDMin: 68 12:12:51 -5995.131917 0.0479 MDMin: 69 12:12:51 -5995.131915 0.0404 MDMin: 70 12:12:52 -5995.131912 0.0324 MDMin: 71 12:12:53 -5995.131910 0.0290 MDMin: 72 12:12:54 -5995.131909 0.0271 MDMin: 73 12:12:55 -5995.131906 0.0228 MDMin: 74 12:12:56 -5995.131783 0.1372 MDMin: 75 12:12:56 -5995.131660 0.1400 MDMin: 76 12:12:57 -5995.131547 0.1419 MDMin: 77 12:12:58 -5995.131460 0.1422 MDMin: 78 12:12:59 -5995.131369 0.1408 MDMin: 79 12:13:00 -5995.131260 0.1368 MDMin: 80 12:13:01 -5995.131163 0.1318 MDMin: 81 12:13:02 -5995.131090 0.1266 MDMin: 82 12:13:03 -5995.131014 0.1206 MDMin: 83 12:13:03 -5995.130922 0.1115 MDMin: 84 12:13:04 -5995.130840 0.1025 MDMin: 85 12:13:05 -5995.130778 0.0958 MDMin: 86 12:13:06 -5995.130717 0.0886 MDMin: 87 12:13:06 -5995.130642 0.0793 MDMin: 88 12:13:07 -5995.130574 0.0847 MDMin: 89 12:13:08 -5995.130523 0.0944 MDMin: 90 12:13:09 -5995.130474 0.1049 MDMin: 91 12:13:10 -5995.130417 0.1190 MDMin: 92 12:13:10 -5995.130363 0.1347 MDMin: 93 12:13:11 -5995.130321 0.1491 MDMin: 94 12:13:12 -5995.130284 0.1632 MDMin: 95 12:13:13 -5995.130244 0.1804 MDMin: 96 12:13:14 -5995.130205 0.1990 MDMin: 97 12:13:15 -5995.130173 0.2144 MDMin: 98 12:13:16 -5995.130147 0.2281 MDMin: 99 12:13:17 -5995.130119 0.2418 MDMin: 100 12:13:18 -5995.130093 0.2523 MDMin: 101 12:13:19 -5995.130071 0.2588 MDMin: 102 12:13:20 -5995.130054 0.2612 MDMin: 103 12:13:21 -5995.130037 0.2597 MDMin: 104 12:13:22 -5995.130021 0.2537 MDMin: 105 12:13:23 -5995.130008 0.2441 MDMin: 106 12:13:23 -5995.129999 0.2333 MDMin: 107 12:13:24 -5995.129990 0.2193 MDMin: 108 12:13:25 -5995.129983 0.2017 MDMin: 109 12:13:27 -5995.129978 0.1851 MDMin: 110 12:13:27 -5995.129975 0.1709 MDMin: 111 12:13:28 -5995.129974 0.1545 MDMin: 112 12:13:29 -5995.129974 0.1376 MDMin: 113 12:13:30 -5995.129976 0.1231 MDMin: 114 12:13:31 -5995.129978 0.1118 MDMin: 115 12:13:32 -5995.129983 0.0994 MDMin: 116 12:13:32 -5995.129989 0.0867 MDMin: 117 12:13:33 -5995.129996 0.0770 MDMin: 118 12:13:33 -5995.130003 0.0695 MDMin: 119 12:13:34 -5995.130013 0.0616 MDMin: 120 12:13:35 -5995.130025 0.0538 MDMin: 121 12:13:36 -5995.130036 0.0478 MDMin: 122 12:13:37 -5995.130047 0.0430 MDMin: 123 12:13:38 -5995.130061 0.0377 MDMin: 124 12:13:39 -5995.130079 0.0327 MDMin: 125 12:13:40 -5995.130094 0.0291 MDMin: 126 12:13:41 -5995.130107 0.0263 MDMin: 127 12:13:42 -5995.130125 0.0232 MDMin: 128 12:13:43 -5995.130147 0.0211 MDMin: 129 12:13:44 -5995.130165 0.0209 MDMin: 130 12:13:45 -5995.130181 0.0208 MDMin: 131 12:13:46 -5995.130202 0.0206 MDMin: 132 12:13:46 -5995.130228 0.0203 MDMin: 133 12:13:47 -5995.130248 0.0202 MDMin: 134 12:13:48 -5995.130265 0.0200 MDMin: 135 12:13:49 -5995.130291 0.0198 MDMin: 136 12:13:50 -5995.130320 0.0199 MDMin: 137 12:13:51 -5995.130342 0.0199 MDMin: 138 12:13:52 -5995.130360 0.0200 MDMin: 139 12:13:54 -5995.130389 0.0200 MDMin: 140 12:13:55 -5995.130423 0.0201 MDMin: 141 12:13:55 -5995.130446 0.0201 MDMin: 142 12:13:56 -5995.130463 0.0201 MDMin: 143 12:13:57 -5995.130497 0.0201 MDMin: 144 12:13:57 -5995.130540 0.0200 MDMin: 145 12:13:58 -5995.130564 0.0200 MDMin: 146 12:13:59 -5995.130579 0.0199 MDMin: 147 12:13:59 -5995.130619 0.0199 MDMin: 148 12:14:00 -5995.130682 0.0197 MDMin: 149 12:14:01 -5995.130715 0.0196 MDMin: 150 12:14:01 -5995.130675 0.1577 MDMin: 151 12:14:02 -5995.130600 0.1568 MDMin: 152 12:14:03 -5995.130458 0.1462 MDMin: 153 12:14:03 -5995.130302 0.1213 MDMin: 154 12:14:03 -5995.130261 0.1123 MDMin: 155 12:14:04 -5995.130238 0.1070 MDMin: 156 12:14:05 -5995.130194 0.0963 MDMin: 157 12:14:05 -5995.130129 0.0778 MDMin: 158 12:14:06 -5995.130094 0.0680 MDMin: 159 12:14:07 -5995.130080 0.0640 MDMin: 160 12:14:07 -5995.130053 0.0563 MDMin: 161 12:14:07 -5995.130017 0.0442 MDMin: 162 12:14:08 -5995.130000 0.0380 MDMin: 163 12:14:09 -5995.129994 0.0354 MDMin: 164 12:14:09 -5995.129984 0.0312 MDMin: 165 12:14:10 -5995.129974 0.0290 MDMin: 166 12:14:11 -5995.129971 0.0286 MDMin: 167 12:14:11 -5995.129970 0.0285 MDMin: 168 12:14:12 -5995.129972 0.0282 MDMin: 169 12:14:13 -5995.129977 0.0279 MDMin: 170 12:14:13 -5995.129986 0.0275 MDMin: 171 12:14:14 -5995.129992 0.0273 MDMin: 172 12:14:14 -5995.129999 0.0272 MDMin: 173 12:14:15 -5995.130014 0.0268 MDMin: 174 12:14:15 -5995.130036 0.0264 MDMin: 175 12:14:16 -5995.130050 0.0262 MDMin: 176 12:14:17 -5995.130061 0.0260 MDMin: 177 12:14:18 -5995.130084 0.0257 MDMin: 178 12:14:19 -5995.130118 0.0253 MDMin: 179 12:14:19 -5995.130142 0.0250 MDMin: 180 12:14:20 -5995.130156 0.0249 MDMin: 181 12:14:20 -5995.130182 0.0246 MDMin: 182 12:14:21 -5995.130221 0.0243 MDMin: 183 12:14:22 -5995.130252 0.0240 MDMin: 184 12:14:22 -5995.130271 0.0239 MDMin: 185 12:14:23 -5995.130296 0.0237 MDMin: 186 12:14:24 -5995.130337 0.0234 MDMin: 187 12:14:24 -5995.130373 0.0231 MDMin: 188 12:14:25 -5995.130398 0.0230 MDMin: 189 12:14:25 -5995.130423 0.0228 MDMin: 190 12:14:26 -5995.130463 0.0225 MDMin: 191 12:14:26 -5995.130505 0.0228 MDMin: 192 12:14:27 -5995.130534 0.0233 MDMin: 193 12:14:27 -5995.130560 0.0239 MDMin: 194 12:14:28 -5995.130600 0.0249 MDMin: 195 12:14:28 -5995.130646 0.0262 MDMin: 196 12:14:29 -5995.130679 0.0271 MDMin: 197 12:14:30 -5995.130706 0.0280 MDMin: 198 12:14:30 -5995.130744 0.0293 MDMin: 199 12:14:30 -5995.130791 0.0312 MDMin: 200 12:14:31 -5995.130827 0.0327 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5995.232803 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5750371366948457 Migration Energy: 1.7878971921445554 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7919950792288546, 3.576123220527279] [6, 1.7885453346675604, 3.5752405029224974] [7, 1.7878971921445554, 3.5750371366948457] [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: [1.7919950792288546, 1.7885453346675604] Fitting Results: (array([1.78380667, 1.02355058]), 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: [1.7885453346675604, 1.7878971921445554] Fitting Results: (array([1.78679484, 0.37810695]), 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: [1.7919950792288546, 1.7885453346675604, 1.7878971921445554] Fitting Results: (array([1.78514626, 0.83620154]), array([3.46332605e-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: [3.576123220527279, 3.5752405029224974] Fitting Results: (array([3.57402798, 0.26190522]), 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: [3.5752405029224974, 3.5750371366948457] Fitting Results: (array([3.57469125, 0.11863777]), 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: [3.576123220527279, 3.5752405029224974, 3.5750371366948457] Fitting Results: (array([3.57432532, 0.22031984]), array([1.70636452e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7867948395070044, 0.0016485778594124145] Vacancy Formation Energy: [3.5746912539769498, 0.00036593055873579416] 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" 1.7867948395070044 "source-unit" "eV" "source-std-uncert-value" 0.0016485778594124145 } "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" 3.164849244058132 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849244058132 "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" 3.5746912539769498 "source-unit" "eV" "source-std-uncert-value" 0.00036593055873579416 } "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" 3.164849244058132 "source-unit" "angstrom" } "host-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "host-c" { "source-value" 3.164849244058132 "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" -17.519987552894555 "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" 3.164849244058132 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.164849244058132 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.164849244058132 "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" ] } } ]