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 Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Mo__MO_534363225491_001 bcc [3.14350028336] 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 22:50:55 -1659.336694 3.3183 MDMin: 1 22:50:55 -1660.255874 0.9904 MDMin: 2 22:50:55 -1660.698219 0.4105 MDMin: 3 22:50:55 -1660.812880 0.3577 MDMin: 4 22:50:56 -1660.867082 0.4172 MDMin: 5 22:50:56 -1660.904633 0.2954 MDMin: 6 22:50:56 -1660.935188 0.2923 MDMin: 7 22:50:56 -1660.955554 0.1884 MDMin: 8 22:50:57 -1660.968028 0.2309 MDMin: 9 22:50:57 -1660.978988 0.1668 MDMin: 10 22:50:57 -1660.989418 0.1478 MDMin: 11 22:50:58 -1660.995220 0.1111 MDMin: 12 22:50:58 -1660.998064 0.1413 MDMin: 13 22:50:58 -1661.002401 0.1054 MDMin: 14 22:50:58 -1661.006840 0.0828 MDMin: 15 22:50:59 -1661.008380 0.0744 MDMin: 16 22:50:59 -1661.008514 0.0970 MDMin: 17 22:50:59 -1661.010904 0.0703 MDMin: 18 22:50:59 -1661.013029 0.0481 MDMin: 19 22:51:00 -1661.013377 0.0510 MDMin: 20 22:51:00 -1661.013184 0.0671 MDMin: 21 22:51:00 -1661.014614 0.0446 MDMin: 22 22:51:00 -1661.015553 0.0428 MDMin: 23 22:51:00 -1661.015773 0.0425 MDMin: 24 22:51:01 -1661.015877 0.0469 MDMin: 25 22:51:01 -1661.016278 0.0422 MDMin: 26 22:51:01 -1661.016495 0.0385 MDMin: 27 22:51:02 -1661.016620 0.0362 MDMin: 28 22:51:02 -1661.016727 0.0416 MDMin: 29 22:51:02 -1661.016806 0.0356 MDMin: 30 22:51:02 -1661.016857 0.0328 MDMin: 31 22:51:02 -1661.016914 0.0309 MDMin: 32 22:51:03 -1661.016977 0.0366 MDMin: 33 22:51:03 -1661.017015 0.0394 MDMin: 34 22:51:03 -1661.017038 0.0266 MDMin: 35 22:51:03 -1661.017062 0.0267 MDMin: 36 22:51:03 -1661.017096 0.0249 MDMin: 37 22:51:04 -1661.017121 0.0362 MDMin: 38 22:51:04 -1661.017136 0.0239 MDMin: 39 22:51:04 -1661.017147 0.0225 MDMin: 40 22:51:05 -1661.017165 0.0211 MDMin: 41 22:51:05 -1661.017183 0.0288 MDMin: 42 22:51:05 -1661.017193 0.0254 MDMin: 43 22:51:05 -1661.017200 0.0186 MDMin: 44 22:51:05 -1661.017208 0.0183 MDMin: 45 22:51:06 -1661.017220 0.0171 MDMin: 46 22:51:06 -1661.017228 0.0233 MDMin: 47 22:51:06 -1661.017233 0.0160 MDMin: 48 22:51:07 -1661.017236 0.0155 MDMin: 49 22:51:07 -1661.017244 0.0147 MDMin: 50 22:51:07 -1661.017252 0.0209 MDMin: 51 22:51:07 -1661.017255 0.0175 MDMin: 52 22:51:08 -1661.017258 0.0129 MDMin: 53 22:51:08 -1661.017261 0.0125 MDMin: 54 22:51:08 -1661.017267 0.0121 MDMin: 55 22:51:08 -1661.017271 0.0160 MDMin: 56 22:51:08 -1661.017273 0.0115 MDMin: 57 22:51:09 -1661.017275 0.0112 MDMin: 58 22:51:09 -1661.017279 0.0109 MDMin: 59 22:51:09 -1661.017283 0.0139 MDMin: 60 22:51:10 -1661.017285 0.0128 MDMin: 61 22:51:10 -1661.017287 0.0100 MDMin: 62 22:51:10 -1661.017289 0.0098 MDMin: 63 22:51:10 -1661.017293 0.0095 MDMin: 64 22:51:11 -1661.017295 0.0114 MDMin: 65 22:51:11 -1661.017297 0.0091 MDMin: 66 22:51:11 -1661.017298 0.0089 MDMin: 67 22:51:11 -1661.017301 0.0086 MDMin: 68 22:51:12 -1661.017304 0.0101 MDMin: 69 22:51:12 -1661.017306 0.0094 MDMin: 70 22:51:12 -1661.017307 0.0080 MDMin: 71 22:51:12 -1661.017309 0.0079 MDMin: 72 22:51:13 -1661.017312 0.0076 MDMin: 73 22:51:13 -1661.017314 0.0088 MDMin: 74 22:51:13 -1661.017316 0.0072 MDMin: 75 22:51:13 -1661.017317 0.0072 MDMin: 76 22:51:13 -1661.017319 0.0069 MDMin: 77 22:51:14 -1661.017323 0.0083 MDMin: 78 22:51:14 -1661.017324 0.0074 MDMin: 79 22:51:14 -1661.017325 0.0065 MDMin: 80 22:51:15 -1661.017327 0.0063 MDMin: 81 22:51:15 -1661.017330 0.0063 MDMin: 82 22:51:15 -1661.017332 0.0070 MDMin: 83 22:51:15 -1661.017333 0.0060 MDMin: 84 22:51:16 -1661.017334 0.0058 MDMin: 85 22:51:16 -1661.017337 0.0058 MDMin: 86 22:51:16 -1661.017340 0.0066 MDMin: 87 22:51:16 -1661.017341 0.0062 MDMin: 88 22:51:16 -1661.017342 0.0053 MDMin: 89 22:51:17 -1661.017344 0.0053 MDMin: 90 22:51:17 -1661.017346 0.0052 MDMin: 91 22:51:17 -1661.017348 0.0059 MDMin: 92 22:51:18 -1661.017350 0.0050 MDMin: 93 22:51:18 -1661.017351 0.0049 MDMin: 94 22:51:18 -1661.017353 0.0048 MDMin: 95 22:51:19 -1661.017356 0.0056 MDMin: 96 22:51:19 -1661.017357 0.0047 MDMin: 97 22:51:19 -1661.017358 0.0045 MDMin: 98 22:51:20 -1661.017360 0.0044 MDMin: 99 22:51:20 -1661.017363 0.0044 MDMin: 100 22:51:20 -1661.017364 0.0047 MDMin: 101 22:51:20 -1661.017366 0.0042 MDMin: 102 22:51:21 -1661.017367 0.0041 MDMin: 103 22:51:21 -1661.017369 0.0040 MDMin: 104 22:51:21 -1661.017371 0.0045 MDMin: 105 22:51:21 -1661.017373 0.0039 MDMin: 106 22:51:22 -1661.017374 0.0038 MDMin: 107 22:51:22 -1661.017376 0.0038 MDMin: 108 22:51:22 -1661.017378 0.0040 MDMin: 109 22:51:23 -1661.017380 0.0040 MDMin: 110 22:51:23 -1661.017381 0.0038 MDMin: 111 22:51:23 -1661.017383 0.0037 MDMin: 112 22:51:23 -1661.017385 0.0038 MDMin: 113 22:51:23 -1661.017387 0.0038 MDMin: 114 22:51:24 -1661.017388 0.0038 MDMin: 115 22:51:24 -1661.017389 0.0038 MDMin: 116 22:51:24 -1661.017391 0.0038 MDMin: 117 22:51:24 -1661.017394 0.0039 MDMin: 118 22:51:25 -1661.017395 0.0038 MDMin: 119 22:51:25 -1661.017396 0.0039 MDMin: 120 22:51:25 -1661.017398 0.0038 MDMin: 121 22:51:26 -1661.017400 0.0039 MDMin: 122 22:51:26 -1661.017402 0.0038 MDMin: 123 22:51:26 -1661.017403 0.0039 MDMin: 124 22:51:26 -1661.017404 0.0039 MDMin: 125 22:51:26 -1661.017407 0.0040 MDMin: 126 22:51:27 -1661.017408 0.0038 MDMin: 127 22:51:27 -1661.017409 0.0039 MDMin: 128 22:51:27 -1661.017410 0.0039 MDMin: 129 22:51:28 -1661.017413 0.0039 MDMin: 130 22:51:28 -1661.017415 0.0039 MDMin: 131 22:51:28 -1661.017416 0.0040 MDMin: 132 22:51:28 -1661.017417 0.0039 MDMin: 133 22:51:29 -1661.017419 0.0039 MDMin: 134 22:51:29 -1661.017421 0.0038 MDMin: 135 22:51:29 -1661.017423 0.0040 MDMin: 136 22:51:29 -1661.017424 0.0039 MDMin: 137 22:51:29 -1661.017425 0.0039 MDMin: 138 22:51:30 -1661.017427 0.0038 MDMin: 139 22:51:30 -1661.017429 0.0039 MDMin: 140 22:51:30 -1661.017430 0.0038 MDMin: 141 22:51:30 -1661.017431 0.0039 MDMin: 142 22:51:31 -1661.017433 0.0038 MDMin: 143 22:51:31 -1661.017435 0.0039 MDMin: 144 22:51:31 -1661.017437 0.0038 MDMin: 145 22:51:31 -1661.017437 0.0038 MDMin: 146 22:51:32 -1661.017439 0.0038 MDMin: 147 22:51:32 -1661.017442 0.0038 MDMin: 148 22:51:32 -1661.017443 0.0037 MDMin: 149 22:51:32 -1661.017444 0.0038 MDMin: 150 22:51:33 -1661.017445 0.0037 MDMin: 151 22:51:33 -1661.017448 0.0038 MDMin: 152 22:51:33 -1661.017449 0.0037 MDMin: 153 22:51:33 -1661.017450 0.0037 MDMin: 154 22:51:33 -1661.017451 0.0037 MDMin: 155 22:51:34 -1661.017453 0.0037 MDMin: 156 22:51:34 -1661.017455 0.0036 MDMin: 157 22:51:34 -1661.017456 0.0037 MDMin: 158 22:51:34 -1661.017457 0.0036 MDMin: 159 22:51:35 -1661.017459 0.0036 MDMin: 160 22:51:35 -1661.017461 0.0035 MDMin: 161 22:51:35 -1661.017463 0.0036 MDMin: 162 22:51:35 -1661.017463 0.0036 MDMin: 163 22:51:36 -1661.017465 0.0036 MDMin: 164 22:51:36 -1661.017467 0.0035 MDMin: 165 22:51:36 -1661.017468 0.0036 MDMin: 166 22:51:36 -1661.017469 0.0035 MDMin: 167 22:51:36 -1661.017470 0.0035 MDMin: 168 22:51:37 -1661.017472 0.0034 MDMin: 169 22:51:37 -1661.017474 0.0035 MDMin: 170 22:51:37 -1661.017475 0.0034 MDMin: 171 22:51:37 -1661.017476 0.0034 MDMin: 172 22:51:37 -1661.017478 0.0034 MDMin: 173 22:51:38 -1661.017480 0.0034 MDMin: 174 22:51:38 -1661.017481 0.0033 MDMin: 175 22:51:38 -1661.017482 0.0034 MDMin: 176 22:51:38 -1661.017484 0.0033 MDMin: 177 22:51:38 -1661.017486 0.0033 MDMin: 178 22:51:38 -1661.017487 0.0032 MDMin: 179 22:51:39 -1661.017488 0.0033 MDMin: 180 22:51:39 -1661.017489 0.0032 MDMin: 181 22:51:39 -1661.017491 0.0033 MDMin: 182 22:51:39 -1661.017493 0.0032 MDMin: 183 22:51:40 -1661.017494 0.0032 MDMin: 184 22:51:40 -1661.017494 0.0032 MDMin: 185 22:51:40 -1661.017496 0.0032 MDMin: 186 22:51:40 -1661.017498 0.0031 MDMin: 187 22:51:40 -1661.017499 0.0032 MDMin: 188 22:51:41 -1661.017500 0.0031 MDMin: 189 22:51:41 -1661.017502 0.0031 MDMin: 190 22:51:41 -1661.017504 0.0030 MDMin: 191 22:51:41 -1661.017505 0.0031 MDMin: 192 22:51:42 -1661.017506 0.0030 MDMin: 193 22:51:42 -1661.017507 0.0030 MDMin: 194 22:51:42 -1661.017509 0.0030 MDMin: 195 22:51:42 -1661.017510 0.0030 MDMin: 196 22:51:42 -1661.017511 0.0029 MDMin: 197 22:51:43 -1661.017512 0.0030 MDMin: 198 22:51:43 -1661.017514 0.0029 MDMin: 199 22:51:43 -1661.017516 0.0029 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1661.013495 Iterations: 15 Function evaluations: 30 Formation Energy: 4.87149049384 Migration Energy: 0.849612764267 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:50 -2877.671090 3.3496 MDMin: 1 22:51:51 -2878.602081 0.9922 MDMin: 2 22:51:51 -2879.043636 0.4236 MDMin: 3 22:51:51 -2879.159579 0.3555 MDMin: 4 22:51:52 -2879.213076 0.4156 MDMin: 5 22:51:52 -2879.251279 0.2841 MDMin: 6 22:51:53 -2879.281249 0.2935 MDMin: 7 22:51:53 -2879.302277 0.1933 MDMin: 8 22:51:53 -2879.316598 0.2248 MDMin: 9 22:51:54 -2879.328722 0.1581 MDMin: 10 22:51:54 -2879.339367 0.1519 MDMin: 11 22:51:55 -2879.346356 0.1101 MDMin: 12 22:51:55 -2879.350782 0.1299 MDMin: 13 22:51:55 -2879.355649 0.0959 MDMin: 14 22:51:56 -2879.360275 0.0859 MDMin: 15 22:51:56 -2879.362681 0.0754 MDMin: 16 22:51:56 -2879.363930 0.0836 MDMin: 17 22:51:57 -2879.366364 0.0669 MDMin: 18 22:51:57 -2879.368691 0.0533 MDMin: 19 22:51:57 -2879.369480 0.0532 MDMin: 20 22:51:58 -2879.369716 0.0608 MDMin: 21 22:51:58 -2879.371138 0.0457 MDMin: 22 22:51:59 -2879.372345 0.0343 MDMin: 23 22:51:59 -2879.372687 0.0344 MDMin: 24 22:51:59 -2879.372881 0.0396 MDMin: 25 22:52:00 -2879.373543 0.0348 MDMin: 26 22:52:00 -2879.373984 0.0275 MDMin: 27 22:52:01 -2879.374173 0.0277 MDMin: 28 22:52:01 -2879.374315 0.0359 MDMin: 29 22:52:02 -2879.374456 0.0302 MDMin: 30 22:52:02 -2879.374551 0.0216 MDMin: 31 22:52:02 -2879.374625 0.0208 MDMin: 32 22:52:03 -2879.374698 0.0265 MDMin: 33 22:52:03 -2879.374750 0.0302 MDMin: 34 22:52:04 -2879.374785 0.0190 MDMin: 35 22:52:04 -2879.374816 0.0173 MDMin: 36 22:52:04 -2879.374853 0.0196 MDMin: 37 22:52:05 -2879.374882 0.0248 MDMin: 38 22:52:05 -2879.374901 0.0213 MDMin: 39 22:52:05 -2879.374915 0.0153 MDMin: 40 22:52:06 -2879.374932 0.0151 MDMin: 41 22:52:06 -2879.374950 0.0200 MDMin: 42 22:52:06 -2879.374961 0.0209 MDMin: 43 22:52:07 -2879.374968 0.0141 MDMin: 44 22:52:07 -2879.374976 0.0138 MDMin: 45 22:52:08 -2879.374986 0.0154 MDMin: 46 22:52:08 -2879.374994 0.0181 MDMin: 47 22:52:08 -2879.374998 0.0128 MDMin: 48 22:52:09 -2879.375002 0.0130 MDMin: 49 22:52:09 -2879.375008 0.0117 MDMin: 50 22:52:09 -2879.375014 0.0169 MDMin: 51 22:52:10 -2879.375017 0.0156 MDMin: 52 22:52:10 -2879.375019 0.0112 MDMin: 53 22:52:11 -2879.375022 0.0110 MDMin: 54 22:52:11 -2879.375027 0.0112 MDMin: 55 22:52:11 -2879.375030 0.0151 MDMin: 56 22:52:12 -2879.375032 0.0104 MDMin: 57 22:52:12 -2879.375033 0.0102 MDMin: 58 22:52:12 -2879.375036 0.0101 MDMin: 59 22:52:13 -2879.375040 0.0138 MDMin: 60 22:52:13 -2879.375042 0.0121 MDMin: 61 22:52:13 -2879.375043 0.0094 MDMin: 62 22:52:14 -2879.375045 0.0093 MDMin: 63 22:52:14 -2879.375048 0.0091 MDMin: 64 22:52:15 -2879.375050 0.0113 MDMin: 65 22:52:15 -2879.375051 0.0087 MDMin: 66 22:52:15 -2879.375053 0.0103 MDMin: 67 22:52:16 -2879.375055 0.0091 MDMin: 68 22:52:16 -2879.375058 0.0100 MDMin: 69 22:52:17 -2879.375060 0.0090 MDMin: 70 22:52:17 -2879.375061 0.0082 MDMin: 71 22:52:17 -2879.375062 0.0080 MDMin: 72 22:52:18 -2879.375065 0.0078 MDMin: 73 22:52:18 -2879.375067 0.0083 MDMin: 74 22:52:18 -2879.375068 0.0074 MDMin: 75 22:52:19 -2879.375070 0.0073 MDMin: 76 22:52:19 -2879.375072 0.0070 MDMin: 77 22:52:20 -2879.375075 0.0076 MDMin: 78 22:52:20 -2879.375076 0.0068 MDMin: 79 22:52:20 -2879.375077 0.0066 MDMin: 80 22:52:21 -2879.375079 0.0064 MDMin: 81 22:52:21 -2879.375081 0.0063 MDMin: 82 22:52:22 -2879.375083 0.0066 MDMin: 83 22:52:22 -2879.375085 0.0060 MDMin: 84 22:52:22 -2879.375086 0.0058 MDMin: 85 22:52:23 -2879.375088 0.0057 MDMin: 86 22:52:23 -2879.375091 0.0062 MDMin: 87 22:52:23 -2879.375092 0.0058 MDMin: 88 22:52:24 -2879.375093 0.0052 MDMin: 89 22:52:24 -2879.375095 0.0052 MDMin: 90 22:52:25 -2879.375097 0.0050 MDMin: 91 22:52:25 -2879.375099 0.0056 MDMin: 92 22:52:25 -2879.375101 0.0048 MDMin: 93 22:52:26 -2879.375102 0.0047 MDMin: 94 22:52:26 -2879.375104 0.0045 MDMin: 95 22:52:27 -2879.375107 0.0052 MDMin: 96 22:52:27 -2879.375108 0.0047 MDMin: 97 22:52:27 -2879.375109 0.0043 MDMin: 98 22:52:28 -2879.375111 0.0041 MDMin: 99 22:52:28 -2879.375113 0.0040 MDMin: 100 22:52:29 -2879.375115 0.0045 MDMin: 101 22:52:29 -2879.375116 0.0039 MDMin: 102 22:52:29 -2879.375117 0.0037 MDMin: 103 22:52:30 -2879.375120 0.0037 MDMin: 104 22:52:30 -2879.375122 0.0042 MDMin: 105 22:52:30 -2879.375124 0.0040 MDMin: 106 22:52:31 -2879.375125 0.0034 MDMin: 107 22:52:31 -2879.375126 0.0033 MDMin: 108 22:52:31 -2879.375129 0.0033 MDMin: 109 22:52:32 -2879.375130 0.0038 MDMin: 110 22:52:32 -2879.375132 0.0032 MDMin: 111 22:52:32 -2879.375133 0.0032 MDMin: 112 22:52:33 -2879.375135 0.0032 MDMin: 113 22:52:33 -2879.375138 0.0035 MDMin: 114 22:52:34 -2879.375139 0.0032 MDMin: 115 22:52:34 -2879.375140 0.0032 MDMin: 116 22:52:34 -2879.375141 0.0031 MDMin: 117 22:52:35 -2879.375144 0.0032 MDMin: 118 22:52:35 -2879.375146 0.0031 MDMin: 119 22:52:35 -2879.375147 0.0032 MDMin: 120 22:52:36 -2879.375148 0.0032 MDMin: 121 22:52:36 -2879.375150 0.0032 MDMin: 122 22:52:36 -2879.375152 0.0031 MDMin: 123 22:52:37 -2879.375154 0.0033 MDMin: 124 22:52:37 -2879.375155 0.0032 MDMin: 125 22:52:37 -2879.375156 0.0032 MDMin: 126 22:52:37 -2879.375159 0.0032 MDMin: 127 22:52:38 -2879.375160 0.0033 MDMin: 128 22:52:38 -2879.375161 0.0032 MDMin: 129 22:52:39 -2879.375162 0.0032 MDMin: 130 22:52:39 -2879.375165 0.0032 MDMin: 131 22:52:39 -2879.375167 0.0032 MDMin: 132 22:52:40 -2879.375168 0.0031 MDMin: 133 22:52:40 -2879.375169 0.0032 MDMin: 134 22:52:40 -2879.375171 0.0031 MDMin: 135 22:52:41 -2879.375173 0.0032 MDMin: 136 22:52:41 -2879.375175 0.0031 MDMin: 137 22:52:41 -2879.375176 0.0032 MDMin: 138 22:52:42 -2879.375177 0.0031 MDMin: 139 22:52:42 -2879.375179 0.0031 MDMin: 140 22:52:42 -2879.375181 0.0031 MDMin: 141 22:52:43 -2879.375183 0.0031 MDMin: 142 22:52:43 -2879.375183 0.0031 MDMin: 143 22:52:44 -2879.375185 0.0031 MDMin: 144 22:52:44 -2879.375187 0.0030 MDMin: 145 22:52:44 -2879.375189 0.0031 MDMin: 146 22:52:45 -2879.375190 0.0030 MDMin: 147 22:52:45 -2879.375191 0.0030 MDMin: 148 22:52:45 -2879.375193 0.0030 MDMin: 149 22:52:46 -2879.375195 0.0030 MDMin: 150 22:52:46 -2879.375196 0.0029 MDMin: 151 22:52:46 -2879.375197 0.0030 MDMin: 152 22:52:47 -2879.375198 0.0029 MDMin: 153 22:52:47 -2879.375201 0.0030 MDMin: 154 22:52:47 -2879.375202 0.0029 MDMin: 155 22:52:48 -2879.375203 0.0029 MDMin: 156 22:52:48 -2879.375204 0.0029 MDMin: 157 22:52:48 -2879.375206 0.0029 MDMin: 158 22:52:49 -2879.375208 0.0028 MDMin: 159 22:52:49 -2879.375209 0.0029 MDMin: 160 22:52:49 -2879.375210 0.0028 MDMin: 161 22:52:50 -2879.375212 0.0028 MDMin: 162 22:52:50 -2879.375214 0.0027 MDMin: 163 22:52:50 -2879.375215 0.0028 MDMin: 164 22:52:51 -2879.375216 0.0027 MDMin: 165 22:52:51 -2879.375217 0.0028 MDMin: 166 22:52:51 -2879.375219 0.0027 MDMin: 167 22:52:52 -2879.375221 0.0027 MDMin: 168 22:52:52 -2879.375222 0.0027 MDMin: 169 22:52:52 -2879.375223 0.0027 MDMin: 170 22:52:53 -2879.375225 0.0026 MDMin: 171 22:52:53 -2879.375227 0.0027 MDMin: 172 22:52:53 -2879.375228 0.0026 MDMin: 173 22:52:54 -2879.375229 0.0026 MDMin: 174 22:52:54 -2879.375230 0.0026 MDMin: 175 22:52:54 -2879.375232 0.0026 MDMin: 176 22:52:55 -2879.375234 0.0025 MDMin: 177 22:52:55 -2879.375234 0.0026 MDMin: 178 22:52:55 -2879.375236 0.0025 MDMin: 179 22:52:56 -2879.375237 0.0025 MDMin: 180 22:52:56 -2879.375239 0.0025 MDMin: 181 22:52:57 -2879.375240 0.0025 MDMin: 182 22:52:57 -2879.375241 0.0025 MDMin: 183 22:52:57 -2879.375243 0.0025 MDMin: 184 22:52:58 -2879.375245 0.0024 MDMin: 185 22:52:58 -2879.375246 0.0054 MDMin: 186 22:52:59 -2879.375247 0.0037 MDMin: 187 22:52:59 -2879.375248 0.0053 MDMin: 188 22:53:00 -2879.375250 0.0031 MDMin: 189 22:53:00 -2879.375251 0.0026 MDMin: 190 22:53:01 -2879.375252 0.0026 MDMin: 191 22:53:01 -2879.375253 0.0026 MDMin: 192 22:53:01 -2879.375255 0.0025 MDMin: 193 22:53:02 -2879.375256 0.0025 MDMin: 194 22:53:02 -2879.375257 0.0024 MDMin: 195 22:53:02 -2879.375258 0.0024 MDMin: 196 22:53:03 -2879.375260 0.0024 MDMin: 197 22:53:03 -2879.375261 0.0024 MDMin: 198 22:53:04 -2879.375262 0.0023 MDMin: 199 22:53:04 -2879.375263 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2879.371234 Iterations: 15 Function evaluations: 30 Formation Energy: 4.79096279011 Migration Energy: 0.828212138997 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:53:15 -4577.921563 3.3672 MDMin: 1 22:53:15 -4578.860386 0.9936 MDMin: 2 22:53:15 -4579.301545 0.4317 MDMin: 3 22:53:16 -4579.418609 0.3619 MDMin: 4 22:53:17 -4579.472789 0.4143 MDMin: 5 22:53:18 -4579.510477 0.2861 MDMin: 6 22:53:18 -4579.540341 0.2984 MDMin: 7 22:53:19 -4579.561832 0.1959 MDMin: 8 22:53:19 -4579.576327 0.2325 MDMin: 9 22:53:20 -4579.588343 0.1734 MDMin: 10 22:53:20 -4579.599632 0.1674 MDMin: 11 22:53:21 -4579.607406 0.1235 MDMin: 12 22:53:21 -4579.612176 0.1503 MDMin: 13 22:53:22 -4579.617117 0.1189 MDMin: 14 22:53:22 -4579.622610 0.1048 MDMin: 15 22:53:23 -4579.625706 0.0860 MDMin: 16 22:53:23 -4579.627224 0.1056 MDMin: 17 22:53:24 -4579.629827 0.0846 MDMin: 18 22:53:24 -4579.632834 0.0685 MDMin: 19 22:53:25 -4579.634119 0.0606 MDMin: 20 22:53:25 -4579.634602 0.0758 MDMin: 21 22:53:26 -4579.636154 0.0572 MDMin: 22 22:53:27 -4579.637807 0.0410 MDMin: 23 22:53:27 -4579.638470 0.0405 MDMin: 24 22:53:28 -4579.638883 0.0443 MDMin: 25 22:53:28 -4579.639647 0.0426 MDMin: 26 22:53:28 -4579.640232 0.0337 MDMin: 27 22:53:29 -4579.640557 0.0324 MDMin: 28 22:53:29 -4579.640830 0.0364 MDMin: 29 22:53:30 -4579.641057 0.0306 MDMin: 30 22:53:30 -4579.641223 0.0273 MDMin: 31 22:53:31 -4579.641371 0.0257 MDMin: 32 22:53:31 -4579.641529 0.0260 MDMin: 33 22:53:32 -4579.641648 0.0303 MDMin: 34 22:53:32 -4579.641730 0.0223 MDMin: 35 22:53:33 -4579.641803 0.0206 MDMin: 36 22:53:33 -4579.641895 0.0204 MDMin: 37 22:53:34 -4579.641972 0.0263 MDMin: 38 22:53:35 -4579.642023 0.0219 MDMin: 39 22:53:35 -4579.642061 0.0163 MDMin: 40 22:53:36 -4579.642113 0.0161 MDMin: 41 22:53:36 -4579.642166 0.0223 MDMin: 42 22:53:37 -4579.642200 0.0219 MDMin: 43 22:53:38 -4579.642222 0.0131 MDMin: 44 22:53:39 -4579.642250 0.0128 MDMin: 45 22:53:39 -4579.642286 0.0164 MDMin: 46 22:53:40 -4579.642310 0.0196 MDMin: 47 22:53:40 -4579.642324 0.0112 MDMin: 48 22:53:41 -4579.642338 0.0102 MDMin: 49 22:53:41 -4579.642361 0.0107 MDMin: 50 22:53:42 -4579.642380 0.0184 MDMin: 51 22:53:43 -4579.642391 0.0140 MDMin: 52 22:53:43 -4579.642398 0.0088 MDMin: 53 22:53:44 -4579.642411 0.0085 MDMin: 54 22:53:44 -4579.642425 0.0139 MDMin: 55 22:53:45 -4579.642434 0.0145 MDMin: 56 22:53:45 -4579.642439 0.0076 MDMin: 57 22:53:45 -4579.642446 0.0073 MDMin: 58 22:53:46 -4579.642456 0.0097 MDMin: 59 22:53:47 -4579.642463 0.0134 MDMin: 60 22:53:47 -4579.642467 0.0072 MDMin: 61 22:53:48 -4579.642471 0.0068 MDMin: 62 22:53:48 -4579.642478 0.0067 MDMin: 63 22:53:49 -4579.642486 0.0123 MDMin: 64 22:53:50 -4579.642489 0.0106 MDMin: 65 22:53:50 -4579.642492 0.0064 MDMin: 66 22:53:51 -4579.642496 0.0063 MDMin: 67 22:53:51 -4579.642501 0.0071 MDMin: 68 22:53:51 -4579.642505 0.0098 MDMin: 69 22:53:52 -4579.642507 0.0060 MDMin: 70 22:53:52 -4579.642509 0.0061 MDMin: 71 22:53:53 -4579.642514 0.0058 MDMin: 72 22:53:53 -4579.642519 0.0090 MDMin: 73 22:53:54 -4579.642521 0.0076 MDMin: 74 22:53:54 -4579.642523 0.0055 MDMin: 75 22:53:55 -4579.642525 0.0054 MDMin: 76 22:53:55 -4579.642529 0.0054 MDMin: 77 22:53:56 -4579.642532 0.0071 MDMin: 78 22:53:56 -4579.642534 0.0051 MDMin: 79 22:53:57 -4579.642535 0.0050 MDMin: 80 22:53:57 -4579.642539 0.0049 MDMin: 81 22:53:58 -4579.642542 0.0066 MDMin: 82 22:53:58 -4579.642544 0.0053 MDMin: 83 22:53:59 -4579.642545 0.0046 MDMin: 84 22:53:59 -4579.642548 0.0045 MDMin: 85 22:54:00 -4579.642551 0.0047 MDMin: 86 22:54:00 -4579.642553 0.0052 MDMin: 87 22:54:01 -4579.642554 0.0042 MDMin: 88 22:54:01 -4579.642556 0.0041 MDMin: 89 22:54:02 -4579.642559 0.0040 MDMin: 90 22:54:03 -4579.642561 0.0050 MDMin: 91 22:54:03 -4579.642563 0.0039 MDMin: 92 22:54:03 -4579.642564 0.0038 MDMin: 93 22:54:04 -4579.642567 0.0037 MDMin: 94 22:54:05 -4579.642570 0.0047 MDMin: 95 22:54:05 -4579.642572 0.0045 MDMin: 96 22:54:06 -4579.642573 0.0034 MDMin: 97 22:54:06 -4579.642575 0.0033 MDMin: 98 22:54:07 -4579.642577 0.0033 MDMin: 99 22:54:07 -4579.642580 0.0042 MDMin: 100 22:54:08 -4579.642581 0.0031 MDMin: 101 22:54:08 -4579.642582 0.0030 MDMin: 102 22:54:09 -4579.642585 0.0030 MDMin: 103 22:54:10 -4579.642588 0.0040 MDMin: 104 22:54:10 -4579.642589 0.0032 MDMin: 105 22:54:10 -4579.642590 0.0028 MDMin: 106 22:54:11 -4579.642592 0.0028 MDMin: 107 22:54:12 -4579.642595 0.0028 MDMin: 108 22:54:12 -4579.642597 0.0032 MDMin: 109 22:54:13 -4579.642598 0.0027 MDMin: 110 22:54:13 -4579.642599 0.0026 MDMin: 111 22:54:14 -4579.642602 0.0026 MDMin: 112 22:54:14 -4579.642604 0.0031 MDMin: 113 22:54:15 -4579.642605 0.0026 MDMin: 114 22:54:16 -4579.642607 0.0026 MDMin: 115 22:54:16 -4579.642609 0.0025 MDMin: 116 22:54:17 -4579.642612 0.0028 MDMin: 117 22:54:17 -4579.642613 0.0027 MDMin: 118 22:54:18 -4579.642614 0.0025 MDMin: 119 22:54:18 -4579.642616 0.0025 MDMin: 120 22:54:19 -4579.642619 0.0025 MDMin: 121 22:54:19 -4579.642621 0.0026 MDMin: 122 22:54:20 -4579.642622 0.0025 MDMin: 123 22:54:20 -4579.642623 0.0025 MDMin: 124 22:54:21 -4579.642625 0.0025 MDMin: 125 22:54:21 -4579.642628 0.0026 MDMin: 126 22:54:22 -4579.642629 0.0025 MDMin: 127 22:54:22 -4579.642630 0.0025 MDMin: 128 22:54:23 -4579.642632 0.0025 MDMin: 129 22:54:24 -4579.642635 0.0025 MDMin: 130 22:54:24 -4579.642636 0.0024 MDMin: 131 22:54:25 -4579.642638 0.0025 MDMin: 132 22:54:25 -4579.642639 0.0025 MDMin: 133 22:54:26 -4579.642641 0.0025 MDMin: 134 22:54:27 -4579.642643 0.0024 MDMin: 135 22:54:27 -4579.642645 0.0025 MDMin: 136 22:54:28 -4579.642646 0.0024 MDMin: 137 22:54:28 -4579.642648 0.0024 MDMin: 138 22:54:29 -4579.642650 0.0024 MDMin: 139 22:54:29 -4579.642652 0.0024 MDMin: 140 22:54:30 -4579.642653 0.0024 MDMin: 141 22:54:30 -4579.642655 0.0024 MDMin: 142 22:54:31 -4579.642657 0.0023 MDMin: 143 22:54:31 -4579.642659 0.0024 MDMin: 144 22:54:32 -4579.642660 0.0023 MDMin: 145 22:54:33 -4579.642661 0.0023 MDMin: 146 22:54:33 -4579.642663 0.0023 MDMin: 147 22:54:34 -4579.642665 0.0023 MDMin: 148 22:54:34 -4579.642666 0.0023 MDMin: 149 22:54:35 -4579.642667 0.0023 MDMin: 150 22:54:36 -4579.642670 0.0022 MDMin: 151 22:54:36 -4579.642672 0.0023 MDMin: 152 22:54:37 -4579.642674 0.0022 MDMin: 153 22:54:37 -4579.642675 0.0022 MDMin: 154 22:54:38 -4579.642676 0.0022 MDMin: 155 22:54:38 -4579.642679 0.0022 MDMin: 156 22:54:39 -4579.642680 0.0021 MDMin: 157 22:54:40 -4579.642681 0.0022 MDMin: 158 22:54:40 -4579.642682 0.0021 MDMin: 159 22:54:41 -4579.642685 0.0022 MDMin: 160 22:54:41 -4579.642687 0.0021 MDMin: 161 22:54:42 -4579.642688 0.0021 MDMin: 162 22:54:42 -4579.642689 0.0021 MDMin: 163 22:54:43 -4579.642691 0.0021 MDMin: 164 22:54:43 -4579.642693 0.0020 MDMin: 165 22:54:44 -4579.642695 0.0021 MDMin: 166 22:54:44 -4579.642696 0.0020 MDMin: 167 22:54:45 -4579.642697 0.0020 MDMin: 168 22:54:45 -4579.642699 0.0020 MDMin: 169 22:54:46 -4579.642701 0.0020 MDMin: 170 22:54:46 -4579.642702 0.0020 MDMin: 171 22:54:47 -4579.642703 0.0020 MDMin: 172 22:54:47 -4579.642705 0.0019 MDMin: 173 22:54:48 -4579.642707 0.0020 MDMin: 174 22:54:48 -4579.642708 0.0019 MDMin: 175 22:54:49 -4579.642709 0.0019 MDMin: 176 22:54:49 -4579.642711 0.0019 MDMin: 177 22:54:50 -4579.642713 0.0019 MDMin: 178 22:54:51 -4579.642715 0.0018 MDMin: 179 22:54:51 -4579.642716 0.0019 MDMin: 180 22:54:52 -4579.642717 0.0018 MDMin: 181 22:54:52 -4579.642719 0.0019 MDMin: 182 22:54:53 -4579.642721 0.0018 MDMin: 183 22:54:53 -4579.642722 0.0018 MDMin: 184 22:54:54 -4579.642723 0.0018 MDMin: 185 22:54:54 -4579.642725 0.0018 MDMin: 186 22:54:55 -4579.642727 0.0018 MDMin: 187 22:54:55 -4579.642728 0.0018 MDMin: 188 22:54:56 -4579.642729 0.0018 MDMin: 189 22:54:56 -4579.642731 0.0018 MDMin: 190 22:54:57 -4579.642733 0.0017 MDMin: 191 22:54:57 -4579.642734 0.0017 MDMin: 192 22:54:58 -4579.642735 0.0017 MDMin: 193 22:54:58 -4579.642736 0.0017 MDMin: 194 22:54:59 -4579.642738 0.0017 MDMin: 195 22:55:00 -4579.642740 0.0017 MDMin: 196 22:55:00 -4579.642741 0.0017 MDMin: 197 22:55:01 -4579.642742 0.0017 MDMin: 198 22:55:01 -4579.642744 0.0016 MDMin: 199 22:55:02 -4579.642746 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4579.638732 Iterations: 15 Function evaluations: 30 Formation Energy: 4.74069477085 Migration Energy: 0.814146563365 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8496127642667943, 4.871490493841748] [6, 0.8282121389966051, 4.790962790111735] [7, 0.8141465633652842, 4.740694770850496] [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: [0.8496127642667943, 0.8282121389966051] Fitting Results: (array([0.79881568, 6.34963607]), 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: [0.8282121389966051, 0.8141465633652842] Fitting Results: (array([0.79022401, 8.20543596]), 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: [0.8496127642667943, 0.8282121389966051, 0.8141465633652842] Fitting Results: (array([0.79496405, 6.88830796]), array([2.86311659e-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: [4.871490493841748, 4.790962790111735] Fitting Results: (array([ 4.68034781, 23.89283517]), 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: [4.790962790111735, 4.740694770850496] Fitting Results: (array([ 4.65519956, 29.32485835]), 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: [4.871490493841748, 4.790962790111735, 4.740694770850496] Fitting Results: (array([ 4.66907391, 25.46955591]), array([2.45301369e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7902240095356363, 0.004740057984445243] Vacancy Formation Energy: [4.655199556988861, 0.013874356153547766] FIRE Uncertainty: 8.40293932924e-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" 0.7902240095356363 "source-unit" "eV" "source-std-uncert-value" 0.004740057984445243 } "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" 3.14350028336 "source-unit" "angstrom" } "host-b" { "source-value" 3.14350028336 "source-unit" "angstrom" } "host-c" { "source-value" 3.14350028336 "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" 4.655199556988861 "source-unit" "eV" "source-std-uncert-value" 0.013874356153547766 } "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" 3.14350028336 "source-unit" "angstrom" } "host-b" { "source-value" 3.14350028336 "source-unit" "angstrom" } "host-c" { "source-value" 3.14350028336 "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" -13.387426491189544 "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" 3.14350028336 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14350028336 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14350028336 "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" ] } } ]