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: Mo Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 bcc [3.140962809324265] 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 17:43:58 -1674.253906 3.3462 MDMin: 1 17:43:59 -1675.183964 0.9979 MDMin: 2 17:43:59 -1675.625804 0.4288 MDMin: 3 17:43:59 -1675.741025 0.3774 MDMin: 4 17:44:00 -1675.799767 0.4088 MDMin: 5 17:44:02 -1675.837137 0.2909 MDMin: 6 17:44:03 -1675.864698 0.3217 MDMin: 7 17:44:04 -1675.887293 0.1963 MDMin: 8 17:44:06 -1675.902150 0.2120 MDMin: 9 17:44:08 -1675.911441 0.1688 MDMin: 10 17:44:10 -1675.920094 0.1737 MDMin: 11 17:44:13 -1675.928101 0.1091 MDMin: 12 17:44:14 -1675.932336 0.1223 MDMin: 13 17:44:15 -1675.934549 0.1130 MDMin: 14 17:44:17 -1675.938207 0.1048 MDMin: 15 17:44:18 -1675.941565 0.0670 MDMin: 16 17:44:20 -1675.942639 0.0796 MDMin: 17 17:44:23 -1675.942895 0.0829 MDMin: 18 17:44:25 -1675.944960 0.0675 MDMin: 19 17:44:26 -1675.946560 0.0452 MDMin: 20 17:44:28 -1675.946766 0.0532 MDMin: 21 17:44:29 -1675.946692 0.0594 MDMin: 22 17:44:31 -1675.947941 0.0415 MDMin: 23 17:44:33 -1675.948690 0.0375 MDMin: 24 17:44:35 -1675.948860 0.0387 MDMin: 25 17:44:38 -1675.948983 0.0511 MDMin: 26 17:44:40 -1675.949343 0.0397 MDMin: 27 17:44:42 -1675.949528 0.0346 MDMin: 28 17:44:45 -1675.949630 0.0347 MDMin: 29 17:44:47 -1675.949720 0.0389 MDMin: 30 17:44:48 -1675.949786 0.0366 MDMin: 31 17:44:49 -1675.949832 0.0310 MDMin: 32 17:44:51 -1675.949877 0.0296 MDMin: 33 17:44:52 -1675.949930 0.0319 MDMin: 34 17:44:55 -1675.949967 0.0338 MDMin: 35 17:44:57 -1675.949990 0.0276 MDMin: 36 17:44:59 -1675.950011 0.0262 MDMin: 37 17:45:01 -1675.950041 0.0254 MDMin: 38 17:45:03 -1675.950067 0.0297 MDMin: 39 17:45:06 -1675.950082 0.0250 MDMin: 40 17:45:07 -1675.950093 0.0228 MDMin: 41 17:45:09 -1675.950108 0.0212 MDMin: 42 17:45:11 -1675.950126 0.0238 MDMin: 43 17:45:12 -1675.950137 0.0238 MDMin: 44 17:45:14 -1675.950144 0.0196 MDMin: 45 17:45:15 -1675.950151 0.0183 MDMin: 46 17:45:17 -1675.950163 0.0182 MDMin: 47 17:45:18 -1675.950172 0.0227 MDMin: 48 17:45:21 -1675.950177 0.0170 MDMin: 49 17:45:23 -1675.950181 0.0156 MDMin: 50 17:45:24 -1675.950187 0.0153 MDMin: 51 17:45:28 -1675.950194 0.0177 MDMin: 52 17:45:29 -1675.950199 0.0181 MDMin: 53 17:45:30 -1675.950201 0.0132 MDMin: 54 17:45:31 -1675.950205 0.0128 MDMin: 55 17:45:32 -1675.950210 0.0127 MDMin: 56 17:45:35 -1675.950214 0.0166 MDMin: 57 17:45:36 -1675.950216 0.0116 MDMin: 58 17:45:37 -1675.950218 0.0115 MDMin: 59 17:45:38 -1675.950222 0.0110 MDMin: 60 17:45:40 -1675.950227 0.0149 MDMin: 61 17:45:42 -1675.950229 0.0123 MDMin: 62 17:45:44 -1675.950230 0.0103 MDMin: 63 17:45:47 -1675.950233 0.0100 MDMin: 64 17:45:49 -1675.950236 0.0097 MDMin: 65 17:45:50 -1675.950239 0.0116 MDMin: 66 17:45:52 -1675.950240 0.0093 MDMin: 67 17:45:54 -1675.950242 0.0091 MDMin: 68 17:45:57 -1675.950245 0.0088 MDMin: 69 17:45:59 -1675.950248 0.0109 MDMin: 70 17:46:01 -1675.950250 0.0094 MDMin: 71 17:46:03 -1675.950251 0.0083 MDMin: 72 17:46:04 -1675.950253 0.0080 MDMin: 73 17:46:04 -1675.950256 0.0080 MDMin: 74 17:46:07 -1675.950258 0.0090 MDMin: 75 17:46:09 -1675.950259 0.0076 MDMin: 76 17:46:12 -1675.950260 0.0074 MDMin: 77 17:46:14 -1675.950263 0.0073 MDMin: 78 17:46:16 -1675.950266 0.0085 MDMin: 79 17:46:19 -1675.950268 0.0081 MDMin: 80 17:46:21 -1675.950269 0.0067 MDMin: 81 17:46:23 -1675.950271 0.0067 MDMin: 82 17:46:25 -1675.950273 0.0065 MDMin: 83 17:46:29 -1675.950275 0.0077 MDMin: 84 17:46:31 -1675.950277 0.0062 MDMin: 85 17:46:33 -1675.950278 0.0062 MDMin: 86 17:46:35 -1675.950280 0.0060 MDMin: 87 17:46:38 -1675.950283 0.0073 MDMin: 88 17:46:40 -1675.950285 0.0065 MDMin: 89 17:46:42 -1675.950286 0.0057 MDMin: 90 17:46:45 -1675.950287 0.0056 MDMin: 91 17:46:48 -1675.950290 0.0055 MDMin: 92 17:46:52 -1675.950292 0.0062 MDMin: 93 17:46:54 -1675.950293 0.0053 MDMin: 94 17:46:57 -1675.950294 0.0052 MDMin: 95 17:46:58 -1675.950297 0.0051 MDMin: 96 17:47:01 -1675.950300 0.0059 MDMin: 97 17:47:03 -1675.950301 0.0054 MDMin: 98 17:47:04 -1675.950302 0.0048 MDMin: 99 17:47:06 -1675.950304 0.0047 MDMin: 100 17:47:07 -1675.950306 0.0047 MDMin: 101 17:47:09 -1675.950308 0.0053 MDMin: 102 17:47:10 -1675.950309 0.0045 MDMin: 103 17:47:12 -1675.950311 0.0044 MDMin: 104 17:47:13 -1675.950313 0.0043 MDMin: 105 17:47:14 -1675.950315 0.0051 MDMin: 106 17:47:16 -1675.950317 0.0042 MDMin: 107 17:47:19 -1675.950318 0.0041 MDMin: 108 17:47:22 -1675.950320 0.0041 MDMin: 109 17:47:24 -1675.950322 0.0041 MDMin: 110 17:47:27 -1675.950324 0.0043 MDMin: 111 17:47:28 -1675.950325 0.0040 MDMin: 112 17:47:30 -1675.950326 0.0040 MDMin: 113 17:47:30 -1675.950329 0.0040 MDMin: 114 17:47:32 -1675.950330 0.0042 MDMin: 115 17:47:35 -1675.950332 0.0040 MDMin: 116 17:47:38 -1675.950333 0.0040 MDMin: 117 17:47:41 -1675.950335 0.0041 MDMin: 118 17:47:43 -1675.950337 0.0040 MDMin: 119 17:47:44 -1675.950339 0.0042 MDMin: 120 17:47:46 -1675.950340 0.0041 MDMin: 121 17:47:48 -1675.950341 0.0041 MDMin: 122 17:47:51 -1675.950344 0.0041 MDMin: 123 17:47:54 -1675.950345 0.0042 MDMin: 124 17:47:56 -1675.950347 0.0041 MDMin: 125 17:48:01 -1675.950348 0.0042 MDMin: 126 17:48:03 -1675.950350 0.0041 MDMin: 127 17:48:05 -1675.950352 0.0043 MDMin: 128 17:48:08 -1675.950353 0.0041 MDMin: 129 17:48:10 -1675.950354 0.0042 MDMin: 130 17:48:13 -1675.950356 0.0042 MDMin: 131 17:48:14 -1675.950359 0.0043 MDMin: 132 17:48:15 -1675.950360 0.0041 MDMin: 133 17:48:19 -1675.950361 0.0042 MDMin: 134 17:48:22 -1675.950363 0.0042 MDMin: 135 17:48:23 -1675.950365 0.0042 MDMin: 136 17:48:25 -1675.950367 0.0041 MDMin: 137 17:48:27 -1675.950368 0.0042 MDMin: 138 17:48:28 -1675.950369 0.0042 MDMin: 139 17:48:29 -1675.950371 0.0042 MDMin: 140 17:48:31 -1675.950373 0.0041 MDMin: 141 17:48:32 -1675.950374 0.0042 MDMin: 142 17:48:33 -1675.950375 0.0041 MDMin: 143 17:48:35 -1675.950377 0.0042 MDMin: 144 17:48:36 -1675.950379 0.0041 MDMin: 145 17:48:37 -1675.950381 0.0042 MDMin: 146 17:48:39 -1675.950382 0.0041 MDMin: 147 17:48:41 -1675.950383 0.0041 MDMin: 148 17:48:42 -1675.950385 0.0040 MDMin: 149 17:48:43 -1675.950387 0.0041 MDMin: 150 17:48:45 -1675.950388 0.0040 MDMin: 151 17:48:47 -1675.950389 0.0041 MDMin: 152 17:48:50 -1675.950391 0.0040 MDMin: 153 17:48:51 -1675.950393 0.0041 MDMin: 154 17:48:53 -1675.950394 0.0040 MDMin: 155 17:48:55 -1675.950395 0.0040 MDMin: 156 17:48:57 -1675.950397 0.0040 MDMin: 157 17:48:58 -1675.950399 0.0040 MDMin: 158 17:49:00 -1675.950401 0.0039 MDMin: 159 17:49:02 -1675.950402 0.0040 MDMin: 160 17:49:04 -1675.950403 0.0039 MDMin: 161 17:49:06 -1675.950405 0.0039 MDMin: 162 17:49:08 -1675.950407 0.0038 MDMin: 163 17:49:11 -1675.950408 0.0039 MDMin: 164 17:49:14 -1675.950409 0.0038 MDMin: 165 17:49:16 -1675.950410 0.0039 MDMin: 166 17:49:18 -1675.950412 0.0037 MDMin: 167 17:49:20 -1675.950414 0.0038 MDMin: 168 17:49:21 -1675.950415 0.0038 MDMin: 169 17:49:23 -1675.950416 0.0038 MDMin: 170 17:49:24 -1675.950418 0.0037 MDMin: 171 17:49:26 -1675.950420 0.0038 MDMin: 172 17:49:28 -1675.950421 0.0037 MDMin: 173 17:49:31 -1675.950422 0.0037 MDMin: 174 17:49:33 -1675.950424 0.0036 MDMin: 175 17:49:34 -1675.950425 0.0036 MDMin: 176 17:49:37 -1675.950426 0.0036 MDMin: 177 17:49:40 -1675.950427 0.0036 MDMin: 178 17:49:42 -1675.950429 0.0036 MDMin: 179 17:49:45 -1675.950431 0.0036 MDMin: 180 17:49:48 -1675.950432 0.0035 MDMin: 181 17:49:49 -1675.950433 0.0035 MDMin: 182 17:49:51 -1675.950435 0.0035 MDMin: 183 17:49:54 -1675.950437 0.0035 MDMin: 184 17:49:57 -1675.950438 0.0034 MDMin: 185 17:49:58 -1675.950439 0.0035 MDMin: 186 17:49:59 -1675.950440 0.0034 MDMin: 187 17:50:01 -1675.950442 0.0034 MDMin: 188 17:50:03 -1675.950443 0.0033 MDMin: 189 17:50:04 -1675.950444 0.0034 MDMin: 190 17:50:05 -1675.950445 0.0033 MDMin: 191 17:50:06 -1675.950447 0.0034 MDMin: 192 17:50:07 -1675.950449 0.0033 MDMin: 193 17:50:09 -1675.950450 0.0033 MDMin: 194 17:50:11 -1675.950451 0.0033 MDMin: 195 17:50:12 -1675.950452 0.0033 MDMin: 196 17:50:13 -1675.950454 0.0032 MDMin: 197 17:50:14 -1675.950456 0.0033 MDMin: 198 17:50:16 -1675.950456 0.0032 MDMin: 199 17:50:19 -1675.950457 0.0032 MDMin: 200 17:50:22 -1675.950459 0.0031 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1675.946433 Iterations: 15 Function evaluations: 30 Formation Energy: 4.901263430032486 Migration Energy: 0.8491042506125268 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:50:33 -2903.526264 3.3772 MDMin: 1 17:50:36 -2904.468557 0.9995 MDMin: 2 17:50:37 -2904.909141 0.4422 MDMin: 3 17:50:41 -2905.026290 0.3845 MDMin: 4 17:50:42 -2905.084313 0.4054 MDMin: 5 17:50:43 -2905.122020 0.2808 MDMin: 6 17:50:45 -2905.149147 0.3217 MDMin: 7 17:50:47 -2905.172320 0.2006 MDMin: 8 17:50:50 -2905.189023 0.2066 MDMin: 9 17:50:53 -2905.199546 0.1594 MDMin: 10 17:50:55 -2905.208279 0.1749 MDMin: 11 17:50:56 -2905.217482 0.1098 MDMin: 12 17:50:58 -2905.223394 0.1133 MDMin: 13 17:50:59 -2905.226412 0.0996 MDMin: 14 17:51:01 -2905.229817 0.1053 MDMin: 15 17:51:03 -2905.234278 0.0729 MDMin: 16 17:51:05 -2905.236492 0.0687 MDMin: 17 17:51:06 -2905.237080 0.0723 MDMin: 18 17:51:08 -2905.238672 0.0705 MDMin: 19 17:51:09 -2905.241157 0.0489 MDMin: 20 17:51:10 -2905.241986 0.0473 MDMin: 21 17:51:12 -2905.241929 0.0526 MDMin: 22 17:51:13 -2905.242877 0.0497 MDMin: 23 17:51:14 -2905.244233 0.0337 MDMin: 24 17:51:15 -2905.244616 0.0320 MDMin: 25 17:51:17 -2905.244721 0.0389 MDMin: 26 17:51:19 -2905.245160 0.0339 MDMin: 27 17:51:23 -2905.245571 0.0264 MDMin: 28 17:51:24 -2905.245730 0.0255 MDMin: 29 17:51:27 -2905.245852 0.0271 MDMin: 30 17:51:29 -2905.245952 0.0297 MDMin: 31 17:51:30 -2905.246028 0.0217 MDMin: 32 17:51:32 -2905.246081 0.0200 MDMin: 33 17:51:33 -2905.246142 0.0198 MDMin: 34 17:51:35 -2905.246193 0.0274 MDMin: 35 17:51:36 -2905.246225 0.0219 MDMin: 36 17:51:38 -2905.246247 0.0172 MDMin: 37 17:51:40 -2905.246275 0.0163 MDMin: 38 17:51:43 -2905.246304 0.0226 MDMin: 39 17:51:47 -2905.246322 0.0228 MDMin: 40 17:51:49 -2905.246334 0.0158 MDMin: 41 17:51:52 -2905.246345 0.0147 MDMin: 42 17:51:54 -2905.246361 0.0150 MDMin: 43 17:51:57 -2905.246373 0.0207 MDMin: 44 17:52:00 -2905.246380 0.0156 MDMin: 45 17:52:02 -2905.246385 0.0132 MDMin: 46 17:52:03 -2905.246393 0.0134 MDMin: 47 17:52:06 -2905.246401 0.0173 MDMin: 48 17:52:07 -2905.246406 0.0176 MDMin: 49 17:52:10 -2905.246409 0.0118 MDMin: 50 17:52:12 -2905.246412 0.0117 MDMin: 51 17:52:13 -2905.246418 0.0116 MDMin: 52 17:52:14 -2905.246422 0.0172 MDMin: 53 17:52:16 -2905.246424 0.0112 MDMin: 54 17:52:18 -2905.246426 0.0110 MDMin: 55 17:52:20 -2905.246429 0.0107 MDMin: 56 17:52:23 -2905.246433 0.0142 MDMin: 57 17:52:25 -2905.246435 0.0135 MDMin: 58 17:52:27 -2905.246437 0.0102 MDMin: 59 17:52:30 -2905.246439 0.0100 MDMin: 60 17:52:32 -2905.246442 0.0098 MDMin: 61 17:52:34 -2905.246444 0.0127 MDMin: 62 17:52:36 -2905.246446 0.0095 MDMin: 63 17:52:38 -2905.246447 0.0093 MDMin: 64 17:52:40 -2905.246449 0.0091 MDMin: 65 17:52:41 -2905.246452 0.0111 MDMin: 66 17:52:44 -2905.246454 0.0102 MDMin: 67 17:52:45 -2905.246455 0.0086 MDMin: 68 17:52:49 -2905.246457 0.0084 MDMin: 69 17:52:51 -2905.246459 0.0083 MDMin: 70 17:52:54 -2905.246461 0.0096 MDMin: 71 17:52:55 -2905.246463 0.0080 MDMin: 72 17:52:57 -2905.246464 0.0078 MDMin: 73 17:52:58 -2905.246466 0.0076 MDMin: 74 17:53:00 -2905.246469 0.0083 MDMin: 75 17:53:01 -2905.246470 0.0078 MDMin: 76 17:53:02 -2905.246472 0.0071 MDMin: 77 17:53:04 -2905.246473 0.0070 MDMin: 78 17:53:06 -2905.246476 0.0067 MDMin: 79 17:53:07 -2905.246478 0.0076 MDMin: 80 17:53:09 -2905.246479 0.0065 MDMin: 81 17:53:10 -2905.246480 0.0065 MDMin: 82 17:53:13 -2905.246482 0.0062 MDMin: 83 17:53:14 -2905.246485 0.0071 MDMin: 84 17:53:16 -2905.246486 0.0064 MDMin: 85 17:53:17 -2905.246487 0.0059 MDMin: 86 17:53:18 -2905.246489 0.0057 MDMin: 87 17:53:19 -2905.246491 0.0056 MDMin: 88 17:53:20 -2905.246493 0.0062 MDMin: 89 17:53:23 -2905.246495 0.0054 MDMin: 90 17:53:25 -2905.246496 0.0052 MDMin: 91 17:53:26 -2905.246498 0.0051 MDMin: 92 17:53:28 -2905.246500 0.0058 MDMin: 93 17:53:29 -2905.246502 0.0055 MDMin: 94 17:53:30 -2905.246503 0.0047 MDMin: 95 17:53:31 -2905.246504 0.0047 MDMin: 96 17:53:32 -2905.246507 0.0045 MDMin: 97 17:53:33 -2905.246509 0.0053 MDMin: 98 17:53:34 -2905.246510 0.0043 MDMin: 99 17:53:34 -2905.246511 0.0043 MDMin: 100 17:53:35 -2905.246513 0.0041 MDMin: 101 17:53:35 -2905.246516 0.0049 MDMin: 102 17:53:36 -2905.246517 0.0045 MDMin: 103 17:53:37 -2905.246518 0.0039 MDMin: 104 17:53:39 -2905.246520 0.0038 MDMin: 105 17:53:40 -2905.246522 0.0037 MDMin: 106 17:53:41 -2905.246524 0.0043 MDMin: 107 17:53:42 -2905.246525 0.0035 MDMin: 108 17:53:43 -2905.246526 0.0034 MDMin: 109 17:53:45 -2905.246528 0.0034 MDMin: 110 17:53:47 -2905.246531 0.0040 MDMin: 111 17:53:49 -2905.246532 0.0038 MDMin: 112 17:53:49 -2905.246533 0.0034 MDMin: 113 17:53:50 -2905.246535 0.0033 MDMin: 114 17:53:52 -2905.246537 0.0034 MDMin: 115 17:53:53 -2905.246539 0.0036 MDMin: 116 17:53:54 -2905.246540 0.0033 MDMin: 117 17:53:55 -2905.246541 0.0034 MDMin: 118 17:53:56 -2905.246543 0.0033 MDMin: 119 17:53:57 -2905.246546 0.0034 MDMin: 120 17:53:58 -2905.246547 0.0033 MDMin: 121 17:53:59 -2905.246548 0.0034 MDMin: 122 17:53:59 -2905.246549 0.0034 MDMin: 123 17:54:00 -2905.246552 0.0034 MDMin: 124 17:54:02 -2905.246553 0.0033 MDMin: 125 17:54:03 -2905.246554 0.0034 MDMin: 126 17:54:04 -2905.246555 0.0034 MDMin: 127 17:54:05 -2905.246558 0.0034 MDMin: 128 17:54:06 -2905.246560 0.0033 MDMin: 129 17:54:07 -2905.246561 0.0034 MDMin: 130 17:54:09 -2905.246562 0.0034 MDMin: 131 17:54:10 -2905.246564 0.0034 MDMin: 132 17:54:11 -2905.246566 0.0033 MDMin: 133 17:54:12 -2905.246568 0.0034 MDMin: 134 17:54:13 -2905.246569 0.0033 MDMin: 135 17:54:14 -2905.246570 0.0034 MDMin: 136 17:54:15 -2905.246572 0.0033 MDMin: 137 17:54:17 -2905.246574 0.0034 MDMin: 138 17:54:18 -2905.246575 0.0033 MDMin: 139 17:54:19 -2905.246576 0.0033 MDMin: 140 17:54:20 -2905.246578 0.0033 MDMin: 141 17:54:22 -2905.246580 0.0033 MDMin: 142 17:54:24 -2905.246581 0.0032 MDMin: 143 17:54:24 -2905.246583 0.0033 MDMin: 144 17:54:25 -2905.246583 0.0033 MDMin: 145 17:54:27 -2905.246586 0.0033 MDMin: 146 17:54:29 -2905.246588 0.0032 MDMin: 147 17:54:30 -2905.246589 0.0033 MDMin: 148 17:54:31 -2905.246590 0.0032 MDMin: 149 17:54:32 -2905.246591 0.0032 MDMin: 150 17:54:33 -2905.246593 0.0031 MDMin: 151 17:54:34 -2905.246595 0.0032 MDMin: 152 17:54:36 -2905.246596 0.0031 MDMin: 153 17:54:37 -2905.246597 0.0031 MDMin: 154 17:54:38 -2905.246599 0.0031 MDMin: 155 17:54:40 -2905.246601 0.0031 MDMin: 156 17:54:41 -2905.246603 0.0030 MDMin: 157 17:54:43 -2905.246603 0.0031 MDMin: 158 17:54:45 -2905.246605 0.0030 MDMin: 159 17:54:46 -2905.246607 0.0030 MDMin: 160 17:54:47 -2905.246608 0.0030 MDMin: 161 17:54:48 -2905.246609 0.0030 MDMin: 162 17:54:49 -2905.246610 0.0030 MDMin: 163 17:54:51 -2905.246612 0.0030 MDMin: 164 17:54:52 -2905.246614 0.0029 MDMin: 165 17:54:53 -2905.246616 0.0029 MDMin: 166 17:54:55 -2905.246616 0.0029 MDMin: 167 17:54:56 -2905.246618 0.0029 MDMin: 168 17:54:57 -2905.246620 0.0028 MDMin: 169 17:54:58 -2905.246621 0.0029 MDMin: 170 17:54:59 -2905.246622 0.0028 MDMin: 171 17:54:59 -2905.246623 0.0028 MDMin: 172 17:55:00 -2905.246625 0.0028 MDMin: 173 17:55:01 -2905.246627 0.0028 MDMin: 174 17:55:02 -2905.246628 0.0027 MDMin: 175 17:55:03 -2905.246629 0.0027 MDMin: 176 17:55:04 -2905.246630 0.0027 MDMin: 177 17:55:06 -2905.246632 0.0027 MDMin: 178 17:55:07 -2905.246634 0.0026 MDMin: 179 17:55:09 -2905.246635 0.0027 MDMin: 180 17:55:10 -2905.246635 0.0026 MDMin: 181 17:55:12 -2905.246637 0.0026 MDMin: 182 17:55:13 -2905.246639 0.0026 MDMin: 183 17:55:13 -2905.246640 0.0026 MDMin: 184 17:55:14 -2905.246641 0.0026 MDMin: 185 17:55:16 -2905.246642 0.0026 MDMin: 186 17:55:16 -2905.246644 0.0025 MDMin: 187 17:55:17 -2905.246646 0.0026 MDMin: 188 17:55:19 -2905.246646 0.0025 MDMin: 189 17:55:20 -2905.246648 0.0025 MDMin: 190 17:55:21 -2905.246649 0.0025 MDMin: 191 17:55:23 -2905.246651 0.0025 MDMin: 192 17:55:24 -2905.246652 0.0024 MDMin: 193 17:55:25 -2905.246653 0.0024 MDMin: 194 17:55:26 -2905.246654 0.0024 MDMin: 195 17:55:27 -2905.246656 0.0024 MDMin: 196 17:55:29 -2905.246657 0.0024 MDMin: 197 17:55:30 -2905.246658 0.0024 MDMin: 198 17:55:33 -2905.246659 0.0023 MDMin: 199 17:55:34 -2905.246661 0.0024 MDMin: 200 17:55:35 -2905.246662 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2905.242662 Iterations: 15 Function evaluations: 30 Formation Energy: 4.818801220018031 Migration Energy: 0.8273770176333528 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:55:42 -4619.040603 3.3965 MDMin: 1 17:55:43 -4619.991115 1.0011 MDMin: 2 17:55:44 -4620.431194 0.4506 MDMin: 3 17:55:46 -4620.549727 0.3915 MDMin: 4 17:55:47 -4620.608601 0.4013 MDMin: 5 17:55:49 -4620.645561 0.2820 MDMin: 6 17:55:51 -4620.672247 0.3292 MDMin: 7 17:55:53 -4620.696201 0.2022 MDMin: 8 17:55:54 -4620.713130 0.2111 MDMin: 9 17:55:55 -4620.723413 0.1744 MDMin: 10 17:55:57 -4620.732447 0.1949 MDMin: 11 17:55:59 -4620.742807 0.1222 MDMin: 12 17:56:01 -4620.749156 0.1282 MDMin: 13 17:56:03 -4620.752104 0.1234 MDMin: 14 17:56:06 -4620.756048 0.1304 MDMin: 15 17:56:08 -4620.761602 0.0795 MDMin: 16 17:56:10 -4620.764146 0.0856 MDMin: 17 17:56:11 -4620.764599 0.0930 MDMin: 18 17:56:13 -4620.766757 0.0918 MDMin: 19 17:56:15 -4620.770085 0.0525 MDMin: 20 17:56:16 -4620.771101 0.0584 MDMin: 21 17:56:17 -4620.770874 0.0688 MDMin: 22 17:56:18 -4620.772298 0.0622 MDMin: 23 17:56:20 -4620.774203 0.0370 MDMin: 24 17:56:22 -4620.774700 0.0361 MDMin: 25 17:56:23 -4620.774784 0.0583 MDMin: 26 17:56:24 -4620.775516 0.0464 MDMin: 27 17:56:25 -4620.776186 0.0298 MDMin: 28 17:56:27 -4620.776454 0.0314 MDMin: 29 17:56:28 -4620.776680 0.0425 MDMin: 30 17:56:29 -4620.776878 0.0452 MDMin: 31 17:56:31 -4620.777023 0.0252 MDMin: 32 17:56:32 -4620.777138 0.0234 MDMin: 33 17:56:33 -4620.777279 0.0307 MDMin: 34 17:56:34 -4620.777385 0.0364 MDMin: 35 17:56:35 -4620.777453 0.0257 MDMin: 36 17:56:36 -4620.777505 0.0184 MDMin: 37 17:56:36 -4620.777585 0.0190 MDMin: 38 17:56:37 -4620.777661 0.0312 MDMin: 39 17:56:39 -4620.777704 0.0270 MDMin: 40 17:56:40 -4620.777733 0.0152 MDMin: 41 17:56:41 -4620.777770 0.0145 MDMin: 42 17:56:42 -4620.777819 0.0211 MDMin: 43 17:56:44 -4620.777850 0.0250 MDMin: 44 17:56:46 -4620.777869 0.0135 MDMin: 45 17:56:47 -4620.777885 0.0113 MDMin: 46 17:56:48 -4620.777916 0.0117 MDMin: 47 17:56:50 -4620.777943 0.0215 MDMin: 48 17:56:51 -4620.777957 0.0178 MDMin: 49 17:56:52 -4620.777966 0.0098 MDMin: 50 17:56:53 -4620.777979 0.0094 MDMin: 51 17:56:55 -4620.777996 0.0129 MDMin: 52 17:56:57 -4620.778008 0.0173 MDMin: 53 17:56:58 -4620.778015 0.0097 MDMin: 54 17:57:00 -4620.778021 0.0081 MDMin: 55 17:57:01 -4620.778033 0.0079 MDMin: 56 17:57:02 -4620.778045 0.0161 MDMin: 57 17:57:03 -4620.778051 0.0142 MDMin: 58 17:57:04 -4620.778055 0.0072 MDMin: 59 17:57:05 -4620.778060 0.0071 MDMin: 60 17:57:05 -4620.778068 0.0088 MDMin: 61 17:57:07 -4620.778074 0.0131 MDMin: 62 17:57:08 -4620.778077 0.0078 MDMin: 63 17:57:10 -4620.778080 0.0068 MDMin: 64 17:57:11 -4620.778086 0.0067 MDMin: 65 17:57:12 -4620.778092 0.0111 MDMin: 66 17:57:14 -4620.778095 0.0102 MDMin: 67 17:57:14 -4620.778097 0.0064 MDMin: 68 17:57:16 -4620.778100 0.0063 MDMin: 69 17:57:17 -4620.778105 0.0067 MDMin: 70 17:57:19 -4620.778109 0.0095 MDMin: 71 17:57:20 -4620.778111 0.0060 MDMin: 72 17:57:21 -4620.778113 0.0059 MDMin: 73 17:57:22 -4620.778116 0.0058 MDMin: 74 17:57:23 -4620.778121 0.0087 MDMin: 75 17:57:24 -4620.778123 0.0076 MDMin: 76 17:57:25 -4620.778124 0.0055 MDMin: 77 17:57:26 -4620.778127 0.0054 MDMin: 78 17:57:27 -4620.778130 0.0053 MDMin: 79 17:57:28 -4620.778133 0.0070 MDMin: 80 17:57:29 -4620.778134 0.0051 MDMin: 81 17:57:30 -4620.778136 0.0050 MDMin: 82 17:57:30 -4620.778139 0.0048 MDMin: 83 17:57:31 -4620.778142 0.0065 MDMin: 84 17:57:32 -4620.778144 0.0058 MDMin: 85 17:57:33 -4620.778145 0.0045 MDMin: 86 17:57:34 -4620.778147 0.0045 MDMin: 87 17:57:35 -4620.778150 0.0043 MDMin: 88 17:57:35 -4620.778153 0.0055 MDMin: 89 17:57:36 -4620.778154 0.0042 MDMin: 90 17:57:37 -4620.778155 0.0041 MDMin: 91 17:57:38 -4620.778158 0.0040 MDMin: 92 17:57:39 -4620.778161 0.0052 MDMin: 93 17:57:41 -4620.778163 0.0048 MDMin: 94 17:57:42 -4620.778164 0.0037 MDMin: 95 17:57:43 -4620.778166 0.0036 MDMin: 96 17:57:44 -4620.778168 0.0036 MDMin: 97 17:57:45 -4620.778170 0.0046 MDMin: 98 17:57:46 -4620.778172 0.0034 MDMin: 99 17:57:47 -4620.778173 0.0033 MDMin: 100 17:57:48 -4620.778175 0.0032 MDMin: 101 17:57:49 -4620.778178 0.0044 MDMin: 102 17:57:50 -4620.778180 0.0037 MDMin: 103 17:57:51 -4620.778181 0.0030 MDMin: 104 17:57:53 -4620.778183 0.0030 MDMin: 105 17:57:54 -4620.778185 0.0029 MDMin: 106 17:57:54 -4620.778187 0.0036 MDMin: 107 17:57:56 -4620.778188 0.0028 MDMin: 108 17:57:58 -4620.778190 0.0028 MDMin: 109 17:57:59 -4620.778192 0.0029 MDMin: 110 17:57:59 -4620.778195 0.0034 MDMin: 111 17:58:00 -4620.778196 0.0028 MDMin: 112 17:58:02 -4620.778197 0.0027 MDMin: 113 17:58:02 -4620.778199 0.0027 MDMin: 114 17:58:04 -4620.778202 0.0027 MDMin: 115 17:58:05 -4620.778203 0.0029 MDMin: 116 17:58:06 -4620.778204 0.0027 MDMin: 117 17:58:07 -4620.778206 0.0027 MDMin: 118 17:58:08 -4620.778208 0.0026 MDMin: 119 17:58:08 -4620.778210 0.0028 MDMin: 120 17:58:09 -4620.778211 0.0026 MDMin: 121 17:58:10 -4620.778212 0.0027 MDMin: 122 17:58:11 -4620.778215 0.0026 MDMin: 123 17:58:12 -4620.778217 0.0027 MDMin: 124 17:58:13 -4620.778219 0.0026 MDMin: 125 17:58:14 -4620.778220 0.0027 MDMin: 126 17:58:16 -4620.778221 0.0026 MDMin: 127 17:58:17 -4620.778224 0.0027 MDMin: 128 17:58:18 -4620.778226 0.0026 MDMin: 129 17:58:19 -4620.778227 0.0026 MDMin: 130 17:58:21 -4620.778228 0.0026 MDMin: 131 17:58:22 -4620.778230 0.0026 MDMin: 132 17:58:23 -4620.778232 0.0025 MDMin: 133 17:58:24 -4620.778234 0.0026 MDMin: 134 17:58:25 -4620.778235 0.0026 MDMin: 135 17:58:27 -4620.778237 0.0026 MDMin: 136 17:58:28 -4620.778239 0.0025 MDMin: 137 17:58:29 -4620.778241 0.0026 MDMin: 138 17:58:29 -4620.778242 0.0025 MDMin: 139 17:58:30 -4620.778243 0.0026 MDMin: 140 17:58:32 -4620.778246 0.0025 MDMin: 141 17:58:33 -4620.778247 0.0026 MDMin: 142 17:58:33 -4620.778249 0.0025 MDMin: 143 17:58:34 -4620.778250 0.0025 MDMin: 144 17:58:35 -4620.778252 0.0025 MDMin: 145 17:58:36 -4620.778254 0.0025 MDMin: 146 17:58:37 -4620.778256 0.0024 MDMin: 147 17:58:38 -4620.778256 0.0025 MDMin: 148 17:58:40 -4620.778258 0.0024 MDMin: 149 17:58:41 -4620.778260 0.0024 MDMin: 150 17:58:42 -4620.778262 0.0024 MDMin: 151 17:58:43 -4620.778263 0.0024 MDMin: 152 17:58:44 -4620.778264 0.0024 MDMin: 153 17:58:45 -4620.778266 0.0024 MDMin: 154 17:58:46 -4620.778268 0.0023 MDMin: 155 17:58:47 -4620.778270 0.0024 MDMin: 156 17:58:47 -4620.778270 0.0023 MDMin: 157 17:58:48 -4620.778273 0.0023 MDMin: 158 17:58:50 -4620.778275 0.0022 MDMin: 159 17:58:52 -4620.778276 0.0023 MDMin: 160 17:58:53 -4620.778277 0.0022 MDMin: 161 17:58:54 -4620.778279 0.0023 MDMin: 162 17:58:55 -4620.778281 0.0022 MDMin: 163 17:58:57 -4620.778283 0.0022 MDMin: 164 17:58:58 -4620.778284 0.0022 MDMin: 165 17:58:59 -4620.778285 0.0022 MDMin: 166 17:59:00 -4620.778287 0.0022 MDMin: 167 17:59:01 -4620.778289 0.0022 MDMin: 168 17:59:02 -4620.778290 0.0021 MDMin: 169 17:59:02 -4620.778291 0.0021 MDMin: 170 17:59:03 -4620.778293 0.0021 MDMin: 171 17:59:04 -4620.778295 0.0021 MDMin: 172 17:59:06 -4620.778296 0.0020 MDMin: 173 17:59:07 -4620.778297 0.0021 MDMin: 174 17:59:08 -4620.778299 0.0020 MDMin: 175 17:59:09 -4620.778301 0.0021 MDMin: 176 17:59:10 -4620.778302 0.0020 MDMin: 177 17:59:11 -4620.778303 0.0020 MDMin: 178 17:59:12 -4620.778304 0.0020 MDMin: 179 17:59:13 -4620.778306 0.0020 MDMin: 180 17:59:14 -4620.778308 0.0019 MDMin: 181 17:59:15 -4620.778310 0.0020 MDMin: 182 17:59:16 -4620.778311 0.0019 MDMin: 183 17:59:17 -4620.778312 0.0019 MDMin: 184 17:59:18 -4620.778314 0.0019 MDMin: 185 17:59:19 -4620.778316 0.0019 MDMin: 186 17:59:20 -4620.778317 0.0019 MDMin: 187 17:59:22 -4620.778318 0.0019 MDMin: 188 17:59:23 -4620.778320 0.0019 MDMin: 189 17:59:23 -4620.778321 0.0019 MDMin: 190 17:59:24 -4620.778323 0.0018 MDMin: 191 17:59:25 -4620.778323 0.0018 MDMin: 192 17:59:26 -4620.778325 0.0018 MDMin: 193 17:59:27 -4620.778327 0.0018 MDMin: 194 17:59:28 -4620.778329 0.0018 MDMin: 195 17:59:29 -4620.778329 0.0018 MDMin: 196 17:59:29 -4620.778331 0.0018 MDMin: 197 17:59:30 -4620.778333 0.0018 MDMin: 198 17:59:31 -4620.778334 0.0017 MDMin: 199 17:59:32 -4620.778335 0.0018 MDMin: 200 17:59:34 -4620.778336 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4620.774294 Iterations: 15 Function evaluations: 30 Formation Energy: 4.767077650120882 Migration Energy: 0.8132818209141988 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8491042506125268, 4.901263430032486] [6, 0.8273770176333528, 4.818801220018031] [7, 0.8132818209141988, 4.767077650120882] [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: [0.8491042506125268, 0.8273770176333528] Fitting Results: (array([0.79753192, 6.44654165]), 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: [0.8273770176333528, 0.8132818209141988] Fitting Results: (array([0.78930889, 8.22271602]), 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: [0.8491042506125268, 0.8273770176333528, 0.8132818209141988] Fitting Results: (array([0.79384555, 6.96210112]), array([2.62269591e-06]), 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: [4.901263430032486, 4.818801220018031] Fitting Results: (array([ 4.70552895, 24.46680956]), 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: [4.818801220018031, 4.767077650120882] Fitting Results: (array([ 4.67910685, 30.17398304]), 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: [4.901263430032486, 4.818801220018031, 4.767077650120882] Fitting Results: (array([ 4.69368399, 26.12339653]), array([2.70781438e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.789308887911543, 0.004536665328959799] Vacancy Formation Energy: [4.679106854075339, 0.014577136419007708] 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" 0.789308887911543 "source-unit" "eV" "source-std-uncert-value" 0.004536665328959799 } "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" 3.140962809324265 "source-unit" "angstrom" } "host-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-c" { "source-value" 3.140962809324265 "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" [ "Mo" ] } } { "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" 4.679106854075339 "source-unit" "eV" "source-std-uncert-value" 0.014577136419007708 } "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" 3.140962809324265 "source-unit" "angstrom" } "host-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "host-c" { "source-value" 3.140962809324265 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.507604827887398 "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" 3.140962809324265 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.140962809324265 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.140962809324265 "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" [ "Mo" ] } } ]