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: Fe Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 bcc [2.859877958893776] 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 17:06:34 -1079.971135 0.9262 MDMin: 1 17:06:34 -1080.059421 0.7380 MDMin: 2 17:06:35 -1080.227645 0.5204 MDMin: 3 17:06:37 -1080.348708 0.3707 MDMin: 4 17:06:39 -1080.390263 0.7218 MDMin: 5 17:06:41 -1080.393891 0.2554 MDMin: 6 17:06:42 -1080.397535 0.2415 MDMin: 7 17:06:43 -1080.398639 0.1498 MDMin: 8 17:06:45 -1080.399773 0.1184 MDMin: 9 17:06:46 -1080.400547 0.0837 MDMin: 10 17:06:48 -1080.400925 0.0675 MDMin: 11 17:06:49 -1080.401302 0.0707 MDMin: 12 17:06:50 -1080.401692 0.0762 MDMin: 13 17:06:51 -1080.401957 0.0825 MDMin: 14 17:06:53 -1080.402079 0.0869 MDMin: 15 17:06:54 -1080.402194 0.0912 MDMin: 16 17:06:55 -1080.402315 0.0942 MDMin: 17 17:06:57 -1080.402410 0.1085 MDMin: 18 17:06:59 -1080.402459 0.1158 MDMin: 19 17:07:01 -1080.402488 0.1157 MDMin: 20 17:07:02 -1080.402518 0.1074 MDMin: 21 17:07:04 -1080.402547 0.0871 MDMin: 22 17:07:06 -1080.402561 0.0723 MDMin: 23 17:07:08 -1080.402566 0.0662 MDMin: 24 17:07:09 -1080.402571 0.0555 MDMin: 25 17:07:10 -1080.402573 0.0430 MDMin: 26 17:07:11 -1080.402566 0.0377 MDMin: 27 17:07:12 -1080.402563 0.0367 MDMin: 28 17:07:13 -1080.402553 0.0346 MDMin: 29 17:07:15 -1080.402534 0.0324 MDMin: 30 17:07:17 -1080.402503 0.0311 MDMin: 31 17:07:18 -1080.402463 0.0306 MDMin: 32 17:07:20 -1080.402443 0.0305 MDMin: 33 17:07:21 -1080.402436 0.0304 MDMin: 34 17:07:23 -1080.402415 0.0302 MDMin: 35 17:07:24 -1080.402387 0.0296 MDMin: 36 17:07:25 -1080.402362 0.0291 MDMin: 37 17:07:27 -1080.402343 0.0304 MDMin: 38 17:07:28 -1080.402322 0.0319 MDMin: 39 17:07:30 -1080.402294 0.0340 MDMin: 40 17:07:33 -1080.402262 0.0361 MDMin: 41 17:07:35 -1080.402238 0.0377 MDMin: 42 17:07:36 -1080.402218 0.0389 MDMin: 43 17:07:39 -1080.402190 0.0405 MDMin: 44 17:07:41 -1080.402155 0.0424 MDMin: 45 17:07:42 -1080.402124 0.0439 MDMin: 46 17:07:43 -1080.402103 0.0447 MDMin: 47 17:07:45 -1080.402076 0.0457 MDMin: 48 17:07:47 -1080.402039 0.0468 MDMin: 49 17:07:48 -1080.402001 0.0476 MDMin: 50 17:07:50 -1080.401978 0.0479 MDMin: 51 17:07:51 -1080.401954 0.0482 MDMin: 52 17:07:52 -1080.401917 0.0483 MDMin: 53 17:07:54 -1080.401875 0.0481 MDMin: 54 17:07:55 -1080.401846 0.0478 MDMin: 55 17:07:56 -1080.401825 0.0474 MDMin: 56 17:07:57 -1080.401791 0.0468 MDMin: 57 17:07:58 -1080.401742 0.0456 MDMin: 58 17:07:59 -1080.401698 0.0443 MDMin: 59 17:08:01 -1080.401678 0.0436 MDMin: 60 17:08:02 -1080.401645 0.0425 MDMin: 61 17:08:02 -1080.401595 0.0407 MDMin: 62 17:08:04 -1080.401540 0.0385 MDMin: 63 17:08:06 -1080.401512 0.0375 MDMin: 64 17:08:07 -1080.401492 0.0367 MDMin: 65 17:08:08 -1080.401453 0.0352 MDMin: 66 17:08:09 -1080.401393 0.0328 MDMin: 67 17:08:09 -1080.401323 0.0302 MDMin: 68 17:08:10 -1080.401290 0.0291 MDMin: 69 17:08:11 -1080.401275 0.0285 MDMin: 70 17:08:11 -1080.401235 0.0272 MDMin: 71 17:08:12 -1080.401175 0.0252 MDMin: 72 17:08:14 -1080.401109 0.0232 MDMin: 73 17:08:15 -1080.401078 0.0223 MDMin: 74 17:08:16 -1080.401058 0.0218 MDMin: 75 17:08:17 -1080.401016 0.0207 MDMin: 76 17:08:19 -1080.400951 0.0191 MDMin: 77 17:08:22 -1080.400865 0.0171 MDMin: 78 17:08:23 -1080.400785 0.0155 MDMin: 79 17:08:25 -1080.400765 0.0151 MDMin: 80 17:08:27 -1080.400726 0.0144 MDMin: 81 17:08:29 -1080.400663 0.0133 MDMin: 82 17:08:31 -1080.400582 0.0121 MDMin: 83 17:08:32 -1080.400518 0.0120 MDMin: 84 17:08:34 -1080.400501 0.0110 MDMin: 85 17:08:35 -1080.400454 0.0104 MDMin: 86 17:08:37 -1080.400391 0.0104 MDMin: 87 17:08:38 -1080.400337 0.0104 MDMin: 88 17:08:40 -1080.400313 0.0105 MDMin: 89 17:08:42 -1080.400276 0.0105 MDMin: 90 17:08:43 -1080.400221 0.0105 MDMin: 91 17:08:45 -1080.400159 0.0106 MDMin: 92 17:08:45 -1080.400123 0.0106 MDMin: 93 17:08:48 -1080.400100 0.0106 MDMin: 94 17:08:50 -1080.400058 0.0106 MDMin: 95 17:08:51 -1080.399994 0.0106 MDMin: 96 17:08:53 -1080.399921 0.0106 MDMin: 97 17:08:55 -1080.399884 0.0106 MDMin: 98 17:08:57 -1080.399867 0.0106 MDMin: 99 17:08:59 -1080.399824 0.0106 MDMin: 100 17:09:01 -1080.399758 0.0106 MDMin: 101 17:09:03 -1080.399678 0.0106 MDMin: 102 17:09:05 -1080.399506 0.1627 MDMin: 103 17:09:07 -1080.399487 0.1499 MDMin: 104 17:09:10 -1080.399399 0.1095 MDMin: 105 17:09:11 -1080.399168 0.0475 MDMin: 106 17:09:12 -1080.398828 0.0536 MDMin: 107 17:09:14 -1080.398690 0.0628 MDMin: 108 17:09:15 -1080.398648 0.0662 MDMin: 109 17:09:16 -1080.398519 0.0771 MDMin: 110 17:09:16 -1080.398376 0.0905 MDMin: 111 17:09:18 -1080.398246 0.1028 MDMin: 112 17:09:20 -1080.398144 0.1107 MDMin: 113 17:09:21 -1080.398051 0.1145 MDMin: 114 17:09:22 -1080.397950 0.1119 MDMin: 115 17:09:23 -1080.397846 0.0999 MDMin: 116 17:09:25 -1080.397760 0.0836 MDMin: 117 17:09:27 -1080.397692 0.0687 MDMin: 118 17:09:28 -1080.397617 0.0519 MDMin: 119 17:09:29 -1080.397533 0.0447 MDMin: 120 17:09:30 -1080.397457 0.0499 MDMin: 121 17:09:32 -1080.397398 0.0546 MDMin: 122 17:09:34 -1080.397339 0.0592 MDMin: 123 17:09:35 -1080.397274 0.0637 MDMin: 124 17:09:37 -1080.397209 0.0668 MDMin: 125 17:09:38 -1080.397155 0.0727 MDMin: 126 17:09:39 -1080.397110 0.0770 MDMin: 127 17:09:41 -1080.397064 0.0785 MDMin: 128 17:09:42 -1080.397016 0.0758 MDMin: 129 17:09:44 -1080.396973 0.0696 MDMin: 130 17:09:45 -1080.396938 0.0629 MDMin: 131 17:09:47 -1080.396905 0.0558 MDMin: 132 17:09:48 -1080.396869 0.0510 MDMin: 133 17:09:50 -1080.396835 0.0477 MDMin: 134 17:09:51 -1080.396808 0.0445 MDMin: 135 17:09:53 -1080.396784 0.0415 MDMin: 136 17:09:54 -1080.396757 0.0379 MDMin: 137 17:09:55 -1080.396729 0.0344 MDMin: 138 17:09:57 -1080.396709 0.0318 MDMin: 139 17:09:58 -1080.396692 0.0297 MDMin: 140 17:10:00 -1080.396672 0.0274 MDMin: 141 17:10:01 -1080.396651 0.0250 MDMin: 142 17:10:02 -1080.396635 0.0248 MDMin: 143 17:10:02 -1080.396624 0.0247 MDMin: 144 17:10:03 -1080.396611 0.0245 MDMin: 145 17:10:05 -1080.396597 0.0242 MDMin: 146 17:10:06 -1080.396585 0.0240 MDMin: 147 17:10:08 -1080.396579 0.0238 MDMin: 148 17:10:09 -1080.396572 0.0236 MDMin: 149 17:10:10 -1080.396564 0.0234 MDMin: 150 17:10:11 -1080.396558 0.0231 MDMin: 151 17:10:12 -1080.396555 0.0229 MDMin: 152 17:10:13 -1080.396553 0.0227 MDMin: 153 17:10:15 -1080.396551 0.0225 MDMin: 154 17:10:16 -1080.396550 0.0222 MDMin: 155 17:10:17 -1080.396551 0.0219 MDMin: 156 17:10:19 -1080.396552 0.0218 MDMin: 157 17:10:22 -1080.396555 0.0215 MDMin: 158 17:10:22 -1080.396560 0.0212 MDMin: 159 17:10:23 -1080.396566 0.0210 MDMin: 160 17:10:23 -1080.396571 0.0208 MDMin: 161 17:10:24 -1080.396576 0.0206 MDMin: 162 17:10:24 -1080.396585 0.0203 MDMin: 163 17:10:25 -1080.396596 0.0200 MDMin: 164 17:10:26 -1080.396607 0.0197 MDMin: 165 17:10:26 -1080.396614 0.0196 MDMin: 166 17:10:27 -1080.396626 0.0193 MDMin: 167 17:10:29 -1080.396641 0.0190 MDMin: 168 17:10:30 -1080.396658 0.0187 MDMin: 169 17:10:32 -1080.396670 0.0185 MDMin: 170 17:10:32 -1080.396682 0.0183 MDMin: 171 17:10:33 -1080.396699 0.0181 MDMin: 172 17:10:35 -1080.396721 0.0177 MDMin: 173 17:10:35 -1080.396740 0.0175 MDMin: 174 17:10:36 -1080.396754 0.0173 MDMin: 175 17:10:37 -1080.396771 0.0171 MDMin: 176 17:10:38 -1080.396794 0.0168 MDMin: 177 17:10:39 -1080.396820 0.0165 MDMin: 178 17:10:41 -1080.396840 0.0163 MDMin: 179 17:10:42 -1080.396857 0.0161 MDMin: 180 17:10:44 -1080.396879 0.0159 MDMin: 181 17:10:44 -1080.396907 0.0156 MDMin: 182 17:10:45 -1080.396935 0.0153 MDMin: 183 17:10:46 -1080.396956 0.0152 MDMin: 184 17:10:48 -1080.396977 0.0150 MDMin: 185 17:10:49 -1080.397005 0.0147 MDMin: 186 17:10:50 -1080.397036 0.0145 MDMin: 187 17:10:51 -1080.397065 0.0143 MDMin: 188 17:10:52 -1080.397087 0.0141 MDMin: 189 17:10:53 -1080.397113 0.0139 MDMin: 190 17:10:55 -1080.397144 0.0137 MDMin: 191 17:10:56 -1080.397178 0.0134 MDMin: 192 17:10:57 -1080.397206 0.0133 MDMin: 193 17:10:58 -1080.397231 0.0131 MDMin: 194 17:10:59 -1080.397261 0.0129 MDMin: 195 17:11:00 -1080.397297 0.0127 MDMin: 196 17:11:01 -1080.397331 0.0125 MDMin: 197 17:11:02 -1080.397359 0.0123 MDMin: 198 17:11:02 -1080.397387 0.0122 MDMin: 199 17:11:02 -1080.397422 0.0122 MDMin: 200 17:11:03 -1080.397460 0.0126 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1080.429884 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7000746986093418 Migration Energy: 0.6892454357957831 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:11:14 -1871.431862 0.9256 MDMin: 1 17:11:16 -1871.520530 0.7376 MDMin: 2 17:11:18 -1871.689211 0.5218 MDMin: 3 17:11:21 -1871.810468 0.3681 MDMin: 4 17:11:23 -1871.851507 0.7094 MDMin: 5 17:11:25 -1871.855158 0.2599 MDMin: 6 17:11:27 -1871.858988 0.2473 MDMin: 7 17:11:29 -1871.860233 0.1496 MDMin: 8 17:11:29 -1871.861525 0.1175 MDMin: 9 17:11:30 -1871.862446 0.0848 MDMin: 10 17:11:31 -1871.862910 0.0698 MDMin: 11 17:11:31 -1871.863346 0.0732 MDMin: 12 17:11:33 -1871.863805 0.0790 MDMin: 13 17:11:35 -1871.864145 0.0859 MDMin: 14 17:11:36 -1871.864311 0.0907 MDMin: 15 17:11:38 -1871.864449 0.0946 MDMin: 16 17:11:40 -1871.864597 0.0965 MDMin: 17 17:11:42 -1871.864723 0.1124 MDMin: 18 17:11:44 -1871.864796 0.1183 MDMin: 19 17:11:46 -1871.864836 0.1164 MDMin: 20 17:11:49 -1871.864879 0.1062 MDMin: 21 17:11:49 -1871.864920 0.0852 MDMin: 22 17:11:51 -1871.864945 0.0698 MDMin: 23 17:11:53 -1871.864955 0.0635 MDMin: 24 17:11:54 -1871.864967 0.0538 MDMin: 25 17:11:57 -1871.864977 0.0428 MDMin: 26 17:11:59 -1871.864978 0.0376 MDMin: 27 17:12:01 -1871.864977 0.0363 MDMin: 28 17:12:03 -1871.864972 0.0334 MDMin: 29 17:12:05 -1871.864958 0.0300 MDMin: 30 17:12:07 -1871.864931 0.0271 MDMin: 31 17:12:10 -1871.864895 0.0301 MDMin: 32 17:12:13 -1871.864884 0.0253 MDMin: 33 17:12:15 -1871.864871 0.0251 MDMin: 34 17:12:18 -1871.864849 0.0246 MDMin: 35 17:12:20 -1871.864814 0.0239 MDMin: 36 17:12:22 -1871.864776 0.0234 MDMin: 37 17:12:24 -1871.864756 0.0234 MDMin: 38 17:12:26 -1871.864743 0.0236 MDMin: 39 17:12:27 -1871.864717 0.0254 MDMin: 40 17:12:29 -1871.864675 0.0281 MDMin: 41 17:12:30 -1871.864621 0.0317 MDMin: 42 17:12:32 -1871.864582 0.0343 MDMin: 43 17:12:34 -1871.864571 0.0349 MDMin: 44 17:12:36 -1871.864538 0.0370 MDMin: 45 17:12:38 -1871.864503 0.0390 MDMin: 46 17:12:41 -1871.864478 0.0404 MDMin: 47 17:12:43 -1871.864455 0.0416 MDMin: 48 17:12:43 -1871.864424 0.0431 MDMin: 49 17:12:44 -1871.864385 0.0447 MDMin: 50 17:12:45 -1871.864352 0.0459 MDMin: 51 17:12:46 -1871.864330 0.0465 MDMin: 52 17:12:47 -1871.864300 0.0473 MDMin: 53 17:12:49 -1871.864260 0.0480 MDMin: 54 17:12:50 -1871.864220 0.0484 MDMin: 55 17:12:53 -1871.864196 0.0484 MDMin: 56 17:12:55 -1871.864169 0.0484 MDMin: 57 17:12:56 -1871.864130 0.0481 MDMin: 58 17:12:58 -1871.864086 0.0475 MDMin: 59 17:13:01 -1871.864055 0.0469 MDMin: 60 17:13:02 -1871.864032 0.0463 MDMin: 61 17:13:04 -1871.863996 0.0454 MDMin: 62 17:13:06 -1871.863947 0.0439 MDMin: 63 17:13:08 -1871.863902 0.0424 MDMin: 64 17:13:11 -1871.863880 0.0416 MDMin: 65 17:13:12 -1871.863847 0.0404 MDMin: 66 17:13:14 -1871.863798 0.0385 MDMin: 67 17:13:15 -1871.863746 0.0365 MDMin: 68 17:13:17 -1871.863718 0.0354 MDMin: 69 17:13:19 -1871.863692 0.0345 MDMin: 70 17:13:21 -1871.863651 0.0329 MDMin: 71 17:13:22 -1871.863595 0.0308 MDMin: 72 17:13:23 -1871.863548 0.0291 MDMin: 73 17:13:24 -1871.863525 0.0284 MDMin: 74 17:13:25 -1871.863489 0.0272 MDMin: 75 17:13:26 -1871.863434 0.0254 MDMin: 76 17:13:27 -1871.863375 0.0236 MDMin: 77 17:13:29 -1871.863343 0.0227 MDMin: 78 17:13:31 -1871.863319 0.0220 MDMin: 79 17:13:32 -1871.863277 0.0209 MDMin: 80 17:13:33 -1871.863215 0.0194 MDMin: 81 17:13:34 -1871.863152 0.0179 MDMin: 82 17:13:35 -1871.863122 0.0173 MDMin: 83 17:13:36 -1871.863097 0.0167 MDMin: 84 17:13:37 -1871.863052 0.0159 MDMin: 85 17:13:38 -1871.862990 0.0147 MDMin: 86 17:13:40 -1871.862930 0.0137 MDMin: 87 17:13:42 -1871.862903 0.0132 MDMin: 88 17:13:44 -1871.862872 0.0128 MDMin: 89 17:13:46 -1871.862824 0.0121 MDMin: 90 17:13:48 -1871.862764 0.0113 MDMin: 91 17:13:49 -1871.862719 0.0107 MDMin: 92 17:13:49 -1871.862696 0.0104 MDMin: 93 17:13:51 -1871.862655 0.0099 MDMin: 94 17:13:53 -1871.862596 0.0098 MDMin: 95 17:13:55 -1871.862532 0.0099 MDMin: 96 17:13:56 -1871.862499 0.0099 MDMin: 97 17:13:57 -1871.862475 0.0099 MDMin: 98 17:13:59 -1871.862431 0.0099 MDMin: 99 17:13:59 -1871.862367 0.0100 MDMin: 100 17:14:00 -1871.862299 0.0100 MDMin: 101 17:14:01 -1871.862267 0.0100 MDMin: 102 17:14:03 -1871.862175 0.1632 MDMin: 103 17:14:05 -1871.862139 0.1468 MDMin: 104 17:14:06 -1871.862016 0.1008 MDMin: 105 17:14:07 -1871.861735 0.0643 MDMin: 106 17:14:09 -1871.861346 0.0855 MDMin: 107 17:14:11 -1871.861038 0.1063 MDMin: 108 17:14:13 -1871.860949 0.1120 MDMin: 109 17:14:14 -1871.860875 0.1146 MDMin: 110 17:14:14 -1871.860743 0.1129 MDMin: 111 17:14:15 -1871.860564 0.0941 MDMin: 112 17:14:16 -1871.860400 0.0641 MDMin: 113 17:14:17 -1871.860343 0.0550 MDMin: 114 17:14:18 -1871.860257 0.0414 MDMin: 115 17:14:20 -1871.860130 0.0448 MDMin: 116 17:14:22 -1871.859997 0.0526 MDMin: 117 17:14:23 -1871.859918 0.0578 MDMin: 118 17:14:25 -1871.859870 0.0608 MDMin: 119 17:14:27 -1871.859797 0.0661 MDMin: 120 17:14:29 -1871.859701 0.0760 MDMin: 121 17:14:31 -1871.859608 0.0815 MDMin: 122 17:14:33 -1871.859554 0.0813 MDMin: 123 17:14:35 -1871.859519 0.0794 MDMin: 124 17:14:36 -1871.859463 0.0725 MDMin: 125 17:14:37 -1871.859389 0.0583 MDMin: 126 17:14:39 -1871.859327 0.0519 MDMin: 127 17:14:40 -1871.859302 0.0500 MDMin: 128 17:14:41 -1871.859264 0.0467 MDMin: 129 17:14:42 -1871.859209 0.0415 MDMin: 130 17:14:43 -1871.859155 0.0360 MDMin: 131 17:14:44 -1871.859134 0.0341 MDMin: 132 17:14:45 -1871.859113 0.0324 MDMin: 133 17:14:45 -1871.859080 0.0296 MDMin: 134 17:14:46 -1871.859039 0.0262 MDMin: 135 17:14:47 -1871.859010 0.0244 MDMin: 136 17:14:48 -1871.859000 0.0243 MDMin: 137 17:14:49 -1871.858978 0.0241 MDMin: 138 17:14:51 -1871.858947 0.0237 MDMin: 139 17:14:52 -1871.858910 0.0232 MDMin: 140 17:14:53 -1871.858874 0.0225 MDMin: 141 17:14:54 -1871.858850 0.0409 MDMin: 142 17:14:55 -1871.858848 0.0215 MDMin: 143 17:14:57 -1871.858848 0.0214 MDMin: 144 17:14:58 -1871.858847 0.0212 MDMin: 145 17:14:59 -1871.858848 0.0209 MDMin: 146 17:15:01 -1871.858850 0.0206 MDMin: 147 17:15:02 -1871.858853 0.0204 MDMin: 148 17:15:04 -1871.858857 0.0202 MDMin: 149 17:15:05 -1871.858862 0.0199 MDMin: 150 17:15:06 -1871.858870 0.0196 MDMin: 151 17:15:07 -1871.858878 0.0194 MDMin: 152 17:15:09 -1871.858885 0.0192 MDMin: 153 17:15:10 -1871.858894 0.0190 MDMin: 154 17:15:11 -1871.858907 0.0187 MDMin: 155 17:15:13 -1871.858921 0.0184 MDMin: 156 17:15:15 -1871.858931 0.0182 MDMin: 157 17:15:16 -1871.858942 0.0180 MDMin: 158 17:15:17 -1871.858957 0.0178 MDMin: 159 17:15:18 -1871.858977 0.0175 MDMin: 160 17:15:19 -1871.858994 0.0172 MDMin: 161 17:15:20 -1871.859006 0.0170 MDMin: 162 17:15:21 -1871.859022 0.0168 MDMin: 163 17:15:22 -1871.859045 0.0165 MDMin: 164 17:15:23 -1871.859070 0.0162 MDMin: 165 17:15:25 -1871.859087 0.0161 MDMin: 166 17:15:25 -1871.859102 0.0159 MDMin: 167 17:15:26 -1871.859125 0.0157 MDMin: 168 17:15:26 -1871.859154 0.0154 MDMin: 169 17:15:27 -1871.859181 0.0151 MDMin: 170 17:15:28 -1871.859198 0.0150 MDMin: 171 17:15:30 -1871.859219 0.0148 MDMin: 172 17:15:31 -1871.859249 0.0145 MDMin: 173 17:15:32 -1871.859283 0.0142 MDMin: 174 17:15:34 -1871.859307 0.0141 MDMin: 175 17:15:35 -1871.859326 0.0139 MDMin: 176 17:15:36 -1871.859353 0.0137 MDMin: 177 17:15:38 -1871.859390 0.0135 MDMin: 178 17:15:39 -1871.859427 0.0132 MDMin: 179 17:15:40 -1871.859449 0.0131 MDMin: 180 17:15:41 -1871.859473 0.0129 MDMin: 181 17:15:41 -1871.859506 0.0127 MDMin: 182 17:15:43 -1871.859547 0.0125 MDMin: 183 17:15:43 -1871.859582 0.0124 MDMin: 184 17:15:44 -1871.859604 0.0127 MDMin: 185 17:15:45 -1871.859633 0.0129 MDMin: 186 17:15:47 -1871.859674 0.0133 MDMin: 187 17:15:48 -1871.859717 0.0137 MDMin: 188 17:15:49 -1871.859748 0.0139 MDMin: 189 17:15:50 -1871.859772 0.0141 MDMin: 190 17:15:51 -1871.859807 0.0143 MDMin: 191 17:15:52 -1871.859853 0.0146 MDMin: 192 17:15:53 -1871.859898 0.0148 MDMin: 193 17:15:54 -1871.859926 0.0150 MDMin: 194 17:15:55 -1871.859954 0.0151 MDMin: 195 17:15:56 -1871.859994 0.0153 MDMin: 196 17:15:57 -1871.859991 0.1992 MDMin: 197 17:15:59 -1871.859998 0.1894 MDMin: 198 17:15:59 -1871.859992 0.1618 MDMin: 199 17:16:01 -1871.859952 0.0975 MDMin: 200 17:16:02 -1871.859852 0.0573 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1871.891195 Iterations: 16 Function evaluations: 32 Formation Energy: 1.698888825701033 Migration Energy: 0.6873334705512661 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:16:10 -2975.995523 0.9256 MDMin: 1 17:16:11 -2976.084270 0.7376 MDMin: 2 17:16:13 -2976.253092 0.5224 MDMin: 3 17:16:14 -2976.374454 0.3672 MDMin: 4 17:16:16 -2976.415331 0.7044 MDMin: 5 17:16:18 -2976.418982 0.2618 MDMin: 6 17:16:19 -2976.422825 0.2496 MDMin: 7 17:16:21 -2976.424078 0.1496 MDMin: 8 17:16:22 -2976.425417 0.1170 MDMin: 9 17:16:23 -2976.426393 0.0868 MDMin: 10 17:16:25 -2976.426886 0.0706 MDMin: 11 17:16:27 -2976.427348 0.0742 MDMin: 12 17:16:28 -2976.427846 0.0801 MDMin: 13 17:16:29 -2976.428229 0.0871 MDMin: 14 17:16:30 -2976.428420 0.0919 MDMin: 15 17:16:31 -2976.428573 0.0956 MDMin: 16 17:16:32 -2976.428742 0.0970 MDMin: 17 17:16:33 -2976.428891 0.1129 MDMin: 18 17:16:34 -2976.428982 0.1179 MDMin: 19 17:16:35 -2976.429031 0.1152 MDMin: 20 17:16:36 -2976.429083 0.1047 MDMin: 21 17:16:38 -2976.429137 0.0839 MDMin: 22 17:16:39 -2976.429172 0.0682 MDMin: 23 17:16:41 -2976.429186 0.0621 MDMin: 24 17:16:42 -2976.429204 0.0534 MDMin: 25 17:16:43 -2976.429221 0.0434 MDMin: 26 17:16:44 -2976.429228 0.0381 MDMin: 27 17:16:46 -2976.429228 0.0366 MDMin: 28 17:16:48 -2976.429227 0.0339 MDMin: 29 17:16:49 -2976.429220 0.0304 MDMin: 30 17:16:51 -2976.429203 0.0275 MDMin: 31 17:16:53 -2976.429192 0.0266 MDMin: 32 17:16:55 -2976.429187 0.0263 MDMin: 33 17:16:57 -2976.429172 0.0254 MDMin: 34 17:16:59 -2976.429148 0.0242 MDMin: 35 17:17:00 -2976.429121 0.0241 MDMin: 36 17:17:02 -2976.429107 0.0227 MDMin: 37 17:17:04 -2976.429093 0.0222 MDMin: 38 17:17:05 -2976.429069 0.0222 MDMin: 39 17:17:07 -2976.429036 0.0221 MDMin: 40 17:17:08 -2976.429008 0.0221 MDMin: 41 17:17:10 -2976.428993 0.0220 MDMin: 42 17:17:11 -2976.428970 0.0219 MDMin: 43 17:17:13 -2976.428935 0.0225 MDMin: 44 17:17:15 -2976.428895 0.0248 MDMin: 45 17:17:16 -2976.428873 0.0261 MDMin: 46 17:17:17 -2976.428856 0.0271 MDMin: 47 17:17:19 -2976.428827 0.0289 MDMin: 48 17:17:20 -2976.428783 0.0315 MDMin: 49 17:17:21 -2976.428738 0.0342 MDMin: 50 17:17:22 -2976.428717 0.0354 MDMin: 51 17:17:23 -2976.428697 0.0365 MDMin: 52 17:17:24 -2976.428663 0.0384 MDMin: 53 17:17:25 -2976.428616 0.0408 MDMin: 54 17:17:26 -2976.428576 0.0426 MDMin: 55 17:17:27 -2976.428558 0.0433 MDMin: 56 17:17:28 -2976.428527 0.0445 MDMin: 57 17:17:30 -2976.428479 0.0459 MDMin: 58 17:17:31 -2976.428424 0.0471 MDMin: 59 17:17:33 -2976.428397 0.0474 MDMin: 60 17:17:34 -2976.428380 0.0476 MDMin: 61 17:17:35 -2976.428344 0.0477 MDMin: 62 17:17:36 -2976.428286 0.0475 MDMin: 63 17:17:38 -2976.428207 0.0464 MDMin: 64 17:17:39 -2976.428133 0.0446 MDMin: 65 17:17:41 -2976.428118 0.0442 MDMin: 66 17:17:42 -2976.428073 0.0428 MDMin: 67 17:17:44 -2976.428023 0.0410 MDMin: 68 17:17:46 -2976.427993 0.0400 MDMin: 69 17:17:47 -2976.427969 0.0391 MDMin: 70 17:17:49 -2976.427929 0.0376 MDMin: 71 17:17:50 -2976.427874 0.0356 MDMin: 72 17:17:52 -2976.427826 0.0337 MDMin: 73 17:17:54 -2976.427803 0.0329 MDMin: 74 17:17:56 -2976.427768 0.0316 MDMin: 75 17:17:58 -2976.427715 0.0297 MDMin: 76 17:18:00 -2976.427658 0.0277 MDMin: 77 17:18:02 -2976.427626 0.0267 MDMin: 78 17:18:03 -2976.427603 0.0260 MDMin: 79 17:18:05 -2976.427560 0.0247 MDMin: 80 17:18:05 -2976.427500 0.0229 MDMin: 81 17:18:06 -2976.427439 0.0212 MDMin: 82 17:18:08 -2976.427412 0.0205 MDMin: 83 17:18:09 -2976.427384 0.0198 MDMin: 84 17:18:11 -2976.427338 0.0187 MDMin: 85 17:18:13 -2976.427278 0.0174 MDMin: 86 17:18:15 -2976.427229 0.0164 MDMin: 87 17:18:17 -2976.427205 0.0159 MDMin: 88 17:18:18 -2976.427167 0.0152 MDMin: 89 17:18:19 -2976.427109 0.0142 MDMin: 90 17:18:20 -2976.427047 0.0132 MDMin: 91 17:18:21 -2976.427013 0.0126 MDMin: 92 17:18:23 -2976.426990 0.0123 MDMin: 93 17:18:25 -2976.426946 0.0117 MDMin: 94 17:18:27 -2976.426883 0.0109 MDMin: 95 17:18:29 -2976.426813 0.0100 MDMin: 96 17:18:31 -2976.426779 0.0099 MDMin: 97 17:18:32 -2976.426759 0.0098 MDMin: 98 17:18:34 -2976.426715 0.0097 MDMin: 99 17:18:35 -2976.426648 0.0095 MDMin: 100 17:18:37 -2976.426350 0.1635 MDMin: 101 17:18:38 -2976.426314 0.1473 MDMin: 102 17:18:40 -2976.426191 0.1018 MDMin: 103 17:18:42 -2976.425915 0.0670 MDMin: 104 17:18:43 -2976.425545 0.0897 MDMin: 105 17:18:45 -2976.425329 0.1047 MDMin: 106 17:18:47 -2976.425274 0.1084 MDMin: 107 17:18:48 -2976.425123 0.1140 MDMin: 108 17:18:50 -2976.424939 0.1077 MDMin: 109 17:18:52 -2976.424794 0.0903 MDMin: 110 17:18:54 -2976.424731 0.0807 MDMin: 111 17:18:56 -2976.424631 0.0635 MDMin: 112 17:18:57 -2976.424488 0.0389 MDMin: 113 17:18:59 -2976.424349 0.0458 MDMin: 114 17:19:01 -2976.424281 0.0500 MDMin: 115 17:19:03 -2976.424222 0.0539 MDMin: 116 17:19:04 -2976.424134 0.0606 MDMin: 117 17:19:06 -2976.424026 0.0721 MDMin: 118 17:19:06 -2976.423933 0.0817 MDMin: 119 17:19:08 -2976.423879 0.0857 MDMin: 120 17:19:09 -2976.423831 0.0871 MDMin: 121 17:19:09 -2976.423766 0.0842 MDMin: 122 17:19:10 -2976.423692 0.0743 MDMin: 123 17:19:11 -2976.423638 0.0649 MDMin: 124 17:19:12 -2976.423606 0.0594 MDMin: 125 17:19:12 -2976.423560 0.0532 MDMin: 126 17:19:14 -2976.423499 0.0485 MDMin: 127 17:19:14 -2976.423448 0.0435 MDMin: 128 17:19:15 -2976.423424 0.0412 MDMin: 129 17:19:16 -2976.423392 0.0382 MDMin: 130 17:19:17 -2976.423347 0.0340 MDMin: 131 17:19:18 -2976.423303 0.0303 MDMin: 132 17:19:18 -2976.423282 0.0287 MDMin: 133 17:19:19 -2976.423264 0.0274 MDMin: 134 17:19:21 -2976.423235 0.0253 MDMin: 135 17:19:22 -2976.423201 0.0238 MDMin: 136 17:19:23 -2976.423178 0.0235 MDMin: 137 17:19:24 -2976.423167 0.0234 MDMin: 138 17:19:25 -2976.423150 0.0232 MDMin: 139 17:19:25 -2976.423125 0.0229 MDMin: 140 17:19:26 -2976.423101 0.0225 MDMin: 141 17:19:28 -2976.423093 0.0223 MDMin: 142 17:19:30 -2976.423088 0.0222 MDMin: 143 17:19:31 -2976.423079 0.0220 MDMin: 144 17:19:32 -2976.423067 0.0217 MDMin: 145 17:19:34 -2976.423056 0.0211 MDMin: 146 17:19:36 -2976.423052 0.0242 MDMin: 147 17:19:37 -2976.423053 0.0205 MDMin: 148 17:19:38 -2976.423054 0.0203 MDMin: 149 17:19:40 -2976.423058 0.0200 MDMin: 150 17:19:41 -2976.423065 0.0196 MDMin: 151 17:19:43 -2976.423074 0.0193 MDMin: 152 17:19:45 -2976.423077 0.0192 MDMin: 153 17:19:47 -2976.423086 0.0190 MDMin: 154 17:19:49 -2976.423101 0.0186 MDMin: 155 17:19:52 -2976.423121 0.0182 MDMin: 156 17:19:53 -2976.423131 0.0180 MDMin: 157 17:19:55 -2976.423137 0.0179 MDMin: 158 17:19:57 -2976.423151 0.0177 MDMin: 159 17:19:58 -2976.423175 0.0173 MDMin: 160 17:20:00 -2976.423207 0.0168 MDMin: 161 17:20:02 -2976.423233 0.0175 MDMin: 162 17:20:04 -2976.423239 0.0165 MDMin: 163 17:20:06 -2976.423260 0.0162 MDMin: 164 17:20:08 -2976.423281 0.0160 MDMin: 165 17:20:10 -2976.423299 0.0158 MDMin: 166 17:20:12 -2976.423317 0.0156 MDMin: 167 17:20:13 -2976.423339 0.0154 MDMin: 168 17:20:15 -2976.423365 0.0152 MDMin: 169 17:20:16 -2976.423387 0.0150 MDMin: 170 17:20:18 -2976.423407 0.0148 MDMin: 171 17:20:20 -2976.423430 0.0146 MDMin: 172 17:20:21 -2976.423459 0.0144 MDMin: 173 17:20:23 -2976.423487 0.0142 MDMin: 174 17:20:25 -2976.423509 0.0140 MDMin: 175 17:20:26 -2976.423532 0.0139 MDMin: 176 17:20:28 -2976.423561 0.0137 MDMin: 177 17:20:29 -2976.423594 0.0134 MDMin: 178 17:20:30 -2976.423622 0.0133 MDMin: 179 17:20:32 -2976.423645 0.0131 MDMin: 180 17:20:34 -2976.423674 0.0129 MDMin: 181 17:20:35 -2976.423708 0.0128 MDMin: 182 17:20:36 -2976.423742 0.0126 MDMin: 183 17:20:37 -2976.423769 0.0127 MDMin: 184 17:20:39 -2976.423796 0.0130 MDMin: 185 17:20:40 -2976.423830 0.0133 MDMin: 186 17:20:42 -2976.423868 0.0137 MDMin: 187 17:20:44 -2976.423902 0.0139 MDMin: 188 17:20:45 -2976.423929 0.0141 MDMin: 189 17:20:46 -2976.423960 0.0143 MDMin: 190 17:20:47 -2976.424000 0.0146 MDMin: 191 17:20:48 -2976.424039 0.0148 MDMin: 192 17:20:49 -2976.424071 0.0149 MDMin: 193 17:20:50 -2976.424100 0.0151 MDMin: 194 17:20:52 -2976.424137 0.0153 MDMin: 195 17:20:54 -2976.424180 0.0155 MDMin: 196 17:20:56 -2976.424219 0.0157 MDMin: 197 17:20:57 -2976.424249 0.0159 MDMin: 198 17:20:58 -2976.424240 0.1951 MDMin: 199 17:21:00 -2976.424235 0.1854 MDMin: 200 17:21:01 -2976.424197 0.1590 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2976.453901 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6983584324107142 Migration Energy: 0.6877192063625444 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6892454357957831, 1.7000746986093418] [6, 0.6873334705512661, 1.698888825701033] [7, 0.6877192063625444, 1.6983584324107142] [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: [0.6892454357957831, 0.6873334705512661] Fitting Results: (array([0.68470714, 0.56728639]), 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: [0.6873334705512661, 0.6877192063625444] Fitting Results: (array([ 0.68837526, -0.22502673]), 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: [0.6892454357957831, 0.6873334705512661, 0.6877192063625444] Fitting Results: (array([0.68635155, 0.33730642]), array([5.21879742e-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: [1.7000746986093418, 1.698888825701033] Fitting Results: (array([1.69725988, 0.3518524 ]), 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: [1.698888825701033, 1.6983584324107142] Fitting Results: (array([1.69745635, 0.30941558]), 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: [1.7000746986093418, 1.698888825701033, 1.6983584324107142] Fitting Results: (array([1.69734795, 0.33953452]), array([1.49714039e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6883752609707026, 0.0020237086722838526] Vacancy Formation Energy: [1.6974563461846601, 0.00010839120303574035] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.6883752609707026 "source-unit" "eV" "source-std-uncert-value" 0.0020237086722838526 } "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" 2.859877958893776 "source-unit" "angstrom" } "host-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "host-c" { "source-value" 2.859877958893776 "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" [ "Fe" ] } } { "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" 1.6974563461846601 "source-unit" "eV" "source-std-uncert-value" 0.00010839120303574035 } "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" 2.859877958893776 "source-unit" "angstrom" } "host-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "host-c" { "source-value" 2.859877958893776 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.697343003884887 "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" 2.859877958893776 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.859877958893776 "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" [ "Fe" ] } } ]