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: Ni EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 fcc [3.5181211531199996] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 01:57:05 -1114.944716 1.4927 MDMin: 1 01:57:05 -1115.124549 1.1035 MDMin: 2 01:57:06 -1115.374470 0.3177 MDMin: 3 01:57:06 -1115.470327 0.1156 MDMin: 4 01:57:06 -1115.489109 0.1606 MDMin: 5 01:57:06 -1115.496072 0.0550 MDMin: 6 01:57:06 -1115.500950 0.0477 MDMin: 7 01:57:06 -1115.505068 0.0727 MDMin: 8 01:57:06 -1115.506918 0.0870 MDMin: 9 01:57:06 -1115.507582 0.0351 MDMin: 10 01:57:07 -1115.508745 0.0336 MDMin: 11 01:57:07 -1115.509908 0.0432 MDMin: 12 01:57:07 -1115.510662 0.0574 MDMin: 13 01:57:07 -1115.511015 0.0242 MDMin: 14 01:57:07 -1115.511484 0.0288 MDMin: 15 01:57:07 -1115.511990 0.0402 MDMin: 16 01:57:07 -1115.512330 0.0458 MDMin: 17 01:57:08 -1115.512495 0.0123 MDMin: 18 01:57:08 -1115.512737 0.0107 MDMin: 19 01:57:08 -1115.513037 0.0157 MDMin: 20 01:57:08 -1115.513272 0.0282 MDMin: 21 01:57:08 -1115.513354 0.0077 MDMin: 22 01:57:08 -1115.513484 0.0066 MDMin: 23 01:57:08 -1115.513677 0.0074 MDMin: 24 01:57:09 -1115.513847 0.0157 MDMin: 25 01:57:09 -1115.513905 0.0080 MDMin: 26 01:57:09 -1115.513933 0.0048 MDMin: 27 01:57:09 -1115.513996 0.0043 MDMin: 28 01:57:09 -1115.514077 0.0045 MDMin: 29 01:57:10 -1115.514165 0.0082 MDMin: 30 01:57:10 -1115.514190 0.0067 MDMin: 31 01:57:10 -1115.514199 0.0036 MDMin: 32 01:57:10 -1115.514222 0.0032 MDMin: 33 01:57:10 -1115.514249 0.0039 MDMin: 34 01:57:10 -1115.514268 0.0039 MDMin: 35 01:57:10 -1115.514281 0.0027 MDMin: 36 01:57:11 -1115.514295 0.0028 MDMin: 37 01:57:11 -1115.514310 0.0027 MDMin: 38 01:57:11 -1115.514325 0.0031 MDMin: 39 01:57:11 -1115.514332 0.0027 MDMin: 40 01:57:11 -1115.514339 0.0021 MDMin: 41 01:57:11 -1115.514349 0.0025 MDMin: 42 01:57:12 -1115.514357 0.0023 MDMin: 43 01:57:12 -1115.514363 0.0017 MDMin: 44 01:57:12 -1115.514368 0.0023 MDMin: 45 01:57:12 -1115.514373 0.0020 MDMin: 46 01:57:12 -1115.514380 0.0023 MDMin: 47 01:57:12 -1115.514383 0.0019 MDMin: 48 01:57:13 -1115.514386 0.0015 MDMin: 49 01:57:13 -1115.514390 0.0022 MDMin: 50 01:57:13 -1115.514394 0.0021 MDMin: 51 01:57:13 -1115.514399 0.0012 MDMin: 52 01:57:13 -1115.514400 0.0021 MDMin: 53 01:57:13 -1115.514403 0.0015 MDMin: 54 01:57:13 -1115.514405 0.0020 MDMin: 55 01:57:14 -1115.514409 0.0019 MDMin: 56 01:57:14 -1115.514411 0.0017 MDMin: 57 01:57:14 -1115.514412 0.0016 MDMin: 58 01:57:14 -1115.514414 0.0018 MDMin: 59 01:57:14 -1115.514416 0.0018 MDMin: 60 01:57:14 -1115.514418 0.0018 MDMin: 61 01:57:14 -1115.514420 0.0016 MDMin: 62 01:57:15 -1115.514421 0.0016 MDMin: 63 01:57:15 -1115.514422 0.0016 MDMin: 64 01:57:15 -1115.514424 0.0017 MDMin: 65 01:57:15 -1115.514425 0.0016 MDMin: 66 01:57:15 -1115.514427 0.0016 MDMin: 67 01:57:15 -1115.514428 0.0016 MDMin: 68 01:57:15 -1115.514429 0.0016 MDMin: 69 01:57:16 -1115.514430 0.0015 MDMin: 70 01:57:16 -1115.514431 0.0015 MDMin: 71 01:57:16 -1115.514432 0.0015 MDMin: 72 01:57:16 -1115.514433 0.0015 MDMin: 73 01:57:16 -1115.514434 0.0015 MDMin: 74 01:57:16 -1115.514434 0.0015 MDMin: 75 01:57:17 -1115.514435 0.0014 MDMin: 76 01:57:17 -1115.514436 0.0014 MDMin: 77 01:57:17 -1115.514437 0.0014 MDMin: 78 01:57:17 -1115.514437 0.0014 MDMin: 79 01:57:17 -1115.514438 0.0014 MDMin: 80 01:57:17 -1115.514438 0.0014 MDMin: 81 01:57:17 -1115.514439 0.0014 MDMin: 82 01:57:18 -1115.514439 0.0014 MDMin: 83 01:57:18 -1115.514440 0.0014 MDMin: 84 01:57:18 -1115.514440 0.0014 MDMin: 85 01:57:18 -1115.514441 0.0014 MDMin: 86 01:57:18 -1115.514441 0.0014 MDMin: 87 01:57:18 -1115.514442 0.0014 MDMin: 88 01:57:18 -1115.514442 0.0014 MDMin: 89 01:57:19 -1115.514443 0.0013 MDMin: 90 01:57:19 -1115.514443 0.0013 MDMin: 91 01:57:19 -1115.514444 0.0013 MDMin: 92 01:57:19 -1115.514444 0.0013 MDMin: 93 01:57:19 -1115.514444 0.0013 MDMin: 94 01:57:19 -1115.514445 0.0013 MDMin: 95 01:57:19 -1115.514445 0.0011 MDMin: 96 01:57:20 -1115.514446 0.0018 MDMin: 97 01:57:20 -1115.514446 0.0015 MDMin: 98 01:57:20 -1115.514447 0.0015 MDMin: 99 01:57:20 -1115.514447 0.0011 MDMin: 100 01:57:20 -1115.514448 0.0015 MDMin: 101 01:57:20 -1115.514448 0.0012 MDMin: 102 01:57:20 -1115.514448 0.0014 MDMin: 103 01:57:21 -1115.514449 0.0013 MDMin: 104 01:57:21 -1115.514449 0.0013 MDMin: 105 01:57:21 -1115.514449 0.0013 MDMin: 106 01:57:21 -1115.514449 0.0013 MDMin: 107 01:57:21 -1115.514450 0.0013 MDMin: 108 01:57:21 -1115.514450 0.0013 MDMin: 109 01:57:22 -1115.514450 0.0013 MDMin: 110 01:57:22 -1115.514451 0.0013 MDMin: 111 01:57:22 -1115.514451 0.0013 MDMin: 112 01:57:22 -1115.514451 0.0013 MDMin: 113 01:57:22 -1115.514451 0.0013 MDMin: 114 01:57:23 -1115.514452 0.0013 MDMin: 115 01:57:23 -1115.514452 0.0013 MDMin: 116 01:57:23 -1115.514452 0.0013 MDMin: 117 01:57:23 -1115.514452 0.0013 MDMin: 118 01:57:23 -1115.514453 0.0013 MDMin: 119 01:57:24 -1115.514453 0.0013 MDMin: 120 01:57:24 -1115.514453 0.0013 MDMin: 121 01:57:24 -1115.514453 0.0013 MDMin: 122 01:57:24 -1115.514454 0.0013 MDMin: 123 01:57:24 -1115.514454 0.0013 MDMin: 124 01:57:25 -1115.514454 0.0013 MDMin: 125 01:57:25 -1115.514454 0.0011 MDMin: 126 01:57:25 -1115.514455 0.0017 MDMin: 127 01:57:25 -1115.514455 0.0015 MDMin: 128 01:57:25 -1115.514456 0.0015 MDMin: 129 01:57:25 -1115.514456 0.0011 MDMin: 130 01:57:25 -1115.514456 0.0014 MDMin: 131 01:57:26 -1115.514456 0.0012 MDMin: 132 01:57:26 -1115.514457 0.0013 MDMin: 133 01:57:26 -1115.514457 0.0013 MDMin: 134 01:57:26 -1115.514457 0.0013 MDMin: 135 01:57:26 -1115.514457 0.0013 MDMin: 136 01:57:26 -1115.514458 0.0012 MDMin: 137 01:57:26 -1115.514458 0.0013 MDMin: 138 01:57:27 -1115.514458 0.0013 MDMin: 139 01:57:27 -1115.514458 0.0013 MDMin: 140 01:57:27 -1115.514458 0.0013 MDMin: 141 01:57:27 -1115.514459 0.0013 MDMin: 142 01:57:27 -1115.514459 0.0013 MDMin: 143 01:57:27 -1115.514459 0.0013 MDMin: 144 01:57:27 -1115.514459 0.0013 MDMin: 145 01:57:28 -1115.514459 0.0013 MDMin: 146 01:57:28 -1115.514459 0.0013 MDMin: 147 01:57:28 -1115.514460 0.0013 MDMin: 148 01:57:28 -1115.514460 0.0013 MDMin: 149 01:57:28 -1115.514460 0.0013 MDMin: 150 01:57:28 -1115.514460 0.0013 MDMin: 151 01:57:28 -1115.514460 0.0013 MDMin: 152 01:57:29 -1115.514461 0.0013 MDMin: 153 01:57:29 -1115.514461 0.0013 MDMin: 154 01:57:29 -1115.514461 0.0013 MDMin: 155 01:57:29 -1115.514461 0.0013 MDMin: 156 01:57:29 -1115.514461 0.0013 MDMin: 157 01:57:29 -1115.514461 0.0011 MDMin: 158 01:57:29 -1115.514462 0.0017 MDMin: 159 01:57:30 -1115.514462 0.0015 MDMin: 160 01:57:30 -1115.514463 0.0015 MDMin: 161 01:57:30 -1115.514463 0.0011 MDMin: 162 01:57:30 -1115.514463 0.0014 MDMin: 163 01:57:30 -1115.514463 0.0012 MDMin: 164 01:57:30 -1115.514463 0.0013 MDMin: 165 01:57:30 -1115.514463 0.0013 MDMin: 166 01:57:31 -1115.514464 0.0012 MDMin: 167 01:57:31 -1115.514464 0.0013 MDMin: 168 01:57:31 -1115.514464 0.0012 MDMin: 169 01:57:31 -1115.514464 0.0013 MDMin: 170 01:57:31 -1115.514464 0.0013 MDMin: 171 01:57:31 -1115.514464 0.0013 MDMin: 172 01:57:31 -1115.514465 0.0013 MDMin: 173 01:57:32 -1115.514465 0.0013 MDMin: 174 01:57:32 -1115.514465 0.0013 MDMin: 175 01:57:32 -1115.514465 0.0013 MDMin: 176 01:57:32 -1115.514465 0.0013 MDMin: 177 01:57:32 -1115.514465 0.0013 MDMin: 178 01:57:32 -1115.514465 0.0013 MDMin: 179 01:57:32 -1115.514466 0.0013 MDMin: 180 01:57:33 -1115.514466 0.0013 MDMin: 181 01:57:33 -1115.514466 0.0013 MDMin: 182 01:57:33 -1115.514466 0.0013 MDMin: 183 01:57:33 -1115.514466 0.0013 MDMin: 184 01:57:33 -1115.514466 0.0013 MDMin: 185 01:57:34 -1115.514466 0.0011 MDMin: 186 01:57:34 -1115.514467 0.0017 MDMin: 187 01:57:34 -1115.514467 0.0015 MDMin: 188 01:57:34 -1115.514467 0.0015 MDMin: 189 01:57:34 -1115.514468 0.0011 MDMin: 190 01:57:34 -1115.514468 0.0014 MDMin: 191 01:57:35 -1115.514468 0.0012 MDMin: 192 01:57:35 -1115.514468 0.0013 MDMin: 193 01:57:35 -1115.514468 0.0013 MDMin: 194 01:57:35 -1115.514468 0.0013 MDMin: 195 01:57:35 -1115.514468 0.0013 MDMin: 196 01:57:35 -1115.514468 0.0012 MDMin: 197 01:57:36 -1115.514469 0.0013 MDMin: 198 01:57:36 -1115.514469 0.0013 MDMin: 199 01:57:36 -1115.514469 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1115.510439 Iterations: 15 Function evaluations: 30 Formation Energy: 1.75789718036 Migration Energy: 1.03640014267 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 01:57:40 -2185.008891 1.4930 MDMin: 1 01:57:40 -2185.188779 1.1036 MDMin: 2 01:57:40 -2185.438751 0.3178 MDMin: 3 01:57:41 -2185.534608 0.1157 MDMin: 4 01:57:41 -2185.553533 0.1602 MDMin: 5 01:57:41 -2185.560635 0.0537 MDMin: 6 01:57:41 -2185.565465 0.0495 MDMin: 7 01:57:42 -2185.569466 0.0723 MDMin: 8 01:57:42 -2185.571216 0.0803 MDMin: 9 01:57:42 -2185.571899 0.0317 MDMin: 10 01:57:43 -2185.573062 0.0332 MDMin: 11 01:57:43 -2185.574250 0.0464 MDMin: 12 01:57:43 -2185.575048 0.0578 MDMin: 13 01:57:43 -2185.575413 0.0226 MDMin: 14 01:57:44 -2185.575930 0.0277 MDMin: 15 01:57:44 -2185.576503 0.0406 MDMin: 16 01:57:44 -2185.576929 0.0538 MDMin: 17 01:57:44 -2185.577133 0.0156 MDMin: 18 01:57:45 -2185.577426 0.0118 MDMin: 19 01:57:45 -2185.577787 0.0202 MDMin: 20 01:57:45 -2185.578100 0.0330 MDMin: 21 01:57:46 -2185.578232 0.0098 MDMin: 22 01:57:46 -2185.578400 0.0077 MDMin: 23 01:57:46 -2185.578620 0.0095 MDMin: 24 01:57:47 -2185.578842 0.0190 MDMin: 25 01:57:47 -2185.578946 0.0092 MDMin: 26 01:57:47 -2185.579025 0.0059 MDMin: 27 01:57:47 -2185.579146 0.0062 MDMin: 28 01:57:48 -2185.579305 0.0078 MDMin: 29 01:57:48 -2185.579419 0.0114 MDMin: 30 01:57:48 -2185.579461 0.0044 MDMin: 31 01:57:49 -2185.579531 0.0042 MDMin: 32 01:57:49 -2185.579639 0.0038 MDMin: 33 01:57:49 -2185.579752 0.0052 MDMin: 34 01:57:50 -2185.579816 0.0116 MDMin: 35 01:57:50 -2185.579828 0.0042 MDMin: 36 01:57:50 -2185.579866 0.0046 MDMin: 37 01:57:51 -2185.579884 0.0028 MDMin: 38 01:57:51 -2185.579915 0.0028 MDMin: 39 01:57:51 -2185.579957 0.0028 MDMin: 40 01:57:52 -2185.580005 0.0041 MDMin: 41 01:57:52 -2185.580022 0.0037 MDMin: 42 01:57:52 -2185.580028 0.0026 MDMin: 43 01:57:53 -2185.580044 0.0022 MDMin: 44 01:57:53 -2185.580064 0.0023 MDMin: 45 01:57:53 -2185.580078 0.0026 MDMin: 46 01:57:53 -2185.580088 0.0018 MDMin: 47 01:57:54 -2185.580098 0.0024 MDMin: 48 01:57:54 -2185.580111 0.0021 MDMin: 49 01:57:54 -2185.580124 0.0023 MDMin: 50 01:57:54 -2185.580130 0.0018 MDMin: 51 01:57:55 -2185.580137 0.0014 MDMin: 52 01:57:55 -2185.580145 0.0023 MDMin: 53 01:57:55 -2185.580155 0.0020 MDMin: 54 01:57:55 -2185.580161 0.0019 MDMin: 55 01:57:56 -2185.580165 0.0017 MDMin: 56 01:57:56 -2185.580171 0.0020 MDMin: 57 01:57:56 -2185.580177 0.0021 MDMin: 58 01:57:56 -2185.580184 0.0014 MDMin: 59 01:57:57 -2185.580187 0.0021 MDMin: 60 01:57:57 -2185.580190 0.0015 MDMin: 61 01:57:57 -2185.580194 0.0021 MDMin: 62 01:57:58 -2185.580199 0.0020 MDMin: 63 01:57:58 -2185.580203 0.0018 MDMin: 64 01:57:58 -2185.580205 0.0016 MDMin: 65 01:57:58 -2185.580207 0.0019 MDMin: 66 01:57:59 -2185.580211 0.0020 MDMin: 67 01:57:59 -2185.580215 0.0020 MDMin: 68 01:57:59 -2185.580217 0.0015 MDMin: 69 01:58:00 -2185.580218 0.0017 MDMin: 70 01:58:00 -2185.580220 0.0017 MDMin: 71 01:58:00 -2185.580222 0.0018 MDMin: 72 01:58:00 -2185.580224 0.0017 MDMin: 73 01:58:01 -2185.580226 0.0012 MDMin: 74 01:58:01 -2185.580227 0.0019 MDMin: 75 01:58:01 -2185.580229 0.0015 MDMin: 76 01:58:01 -2185.580230 0.0017 MDMin: 77 01:58:02 -2185.580231 0.0015 MDMin: 78 01:58:02 -2185.580232 0.0016 MDMin: 79 01:58:02 -2185.580234 0.0016 MDMin: 80 01:58:02 -2185.580235 0.0016 MDMin: 81 01:58:03 -2185.580236 0.0015 MDMin: 82 01:58:03 -2185.580237 0.0016 MDMin: 83 01:58:03 -2185.580238 0.0016 MDMin: 84 01:58:04 -2185.580239 0.0016 MDMin: 85 01:58:04 -2185.580240 0.0015 MDMin: 86 01:58:04 -2185.580241 0.0016 MDMin: 87 01:58:05 -2185.580242 0.0015 MDMin: 88 01:58:05 -2185.580243 0.0015 MDMin: 89 01:58:05 -2185.580244 0.0015 MDMin: 90 01:58:05 -2185.580244 0.0015 MDMin: 91 01:58:06 -2185.580245 0.0015 MDMin: 92 01:58:06 -2185.580246 0.0015 MDMin: 93 01:58:06 -2185.580246 0.0015 MDMin: 94 01:58:07 -2185.580247 0.0015 MDMin: 95 01:58:07 -2185.580248 0.0015 MDMin: 96 01:58:07 -2185.580248 0.0014 MDMin: 97 01:58:08 -2185.580249 0.0014 MDMin: 98 01:58:08 -2185.580249 0.0014 MDMin: 99 01:58:08 -2185.580250 0.0014 MDMin: 100 01:58:09 -2185.580250 0.0014 MDMin: 101 01:58:09 -2185.580251 0.0014 MDMin: 102 01:58:09 -2185.580251 0.0014 MDMin: 103 01:58:09 -2185.580251 0.0014 MDMin: 104 01:58:10 -2185.580252 0.0014 MDMin: 105 01:58:10 -2185.580252 0.0014 MDMin: 106 01:58:10 -2185.580252 0.0014 MDMin: 107 01:58:11 -2185.580253 0.0014 MDMin: 108 01:58:11 -2185.580253 0.0014 MDMin: 109 01:58:11 -2185.580254 0.0014 MDMin: 110 01:58:12 -2185.580254 0.0014 MDMin: 111 01:58:12 -2185.580254 0.0013 MDMin: 112 01:58:12 -2185.580254 0.0013 MDMin: 113 01:58:12 -2185.580255 0.0013 MDMin: 114 01:58:13 -2185.580255 0.0013 MDMin: 115 01:58:13 -2185.580255 0.0013 MDMin: 116 01:58:13 -2185.580255 0.0013 MDMin: 117 01:58:14 -2185.580256 0.0013 MDMin: 118 01:58:14 -2185.580256 0.0013 MDMin: 119 01:58:14 -2185.580256 0.0013 MDMin: 120 01:58:15 -2185.580256 0.0013 MDMin: 121 01:58:15 -2185.580257 0.0013 MDMin: 122 01:58:15 -2185.580257 0.0013 MDMin: 123 01:58:16 -2185.580257 0.0013 MDMin: 124 01:58:16 -2185.580257 0.0013 MDMin: 125 01:58:16 -2185.580258 0.0011 MDMin: 126 01:58:16 -2185.580258 0.0018 MDMin: 127 01:58:17 -2185.580258 0.0015 MDMin: 128 01:58:17 -2185.580259 0.0015 MDMin: 129 01:58:17 -2185.580259 0.0011 MDMin: 130 01:58:18 -2185.580259 0.0014 MDMin: 131 01:58:18 -2185.580259 0.0012 MDMin: 132 01:58:18 -2185.580259 0.0013 MDMin: 133 01:58:18 -2185.580260 0.0013 MDMin: 134 01:58:19 -2185.580260 0.0013 MDMin: 135 01:58:19 -2185.580260 0.0013 MDMin: 136 01:58:19 -2185.580260 0.0013 MDMin: 137 01:58:19 -2185.580260 0.0013 MDMin: 138 01:58:20 -2185.580261 0.0013 MDMin: 139 01:58:20 -2185.580261 0.0013 MDMin: 140 01:58:20 -2185.580261 0.0013 MDMin: 141 01:58:20 -2185.580261 0.0013 MDMin: 142 01:58:21 -2185.580261 0.0013 MDMin: 143 01:58:21 -2185.580261 0.0013 MDMin: 144 01:58:21 -2185.580261 0.0013 MDMin: 145 01:58:21 -2185.580262 0.0013 MDMin: 146 01:58:22 -2185.580262 0.0013 MDMin: 147 01:58:22 -2185.580262 0.0013 MDMin: 148 01:58:22 -2185.580262 0.0013 MDMin: 149 01:58:23 -2185.580262 0.0013 MDMin: 150 01:58:23 -2185.580262 0.0013 MDMin: 151 01:58:23 -2185.580262 0.0013 MDMin: 152 01:58:24 -2185.580263 0.0013 MDMin: 153 01:58:24 -2185.580263 0.0013 MDMin: 154 01:58:24 -2185.580263 0.0013 MDMin: 155 01:58:25 -2185.580263 0.0013 MDMin: 156 01:58:25 -2185.580263 0.0013 MDMin: 157 01:58:25 -2185.580263 0.0013 MDMin: 158 01:58:25 -2185.580263 0.0013 MDMin: 159 01:58:26 -2185.580264 0.0013 MDMin: 160 01:58:26 -2185.580264 0.0013 MDMin: 161 01:58:26 -2185.580264 0.0013 MDMin: 162 01:58:27 -2185.580264 0.0013 MDMin: 163 01:58:27 -2185.580264 0.0013 MDMin: 164 01:58:27 -2185.580264 0.0013 MDMin: 165 01:58:28 -2185.580264 0.0013 MDMin: 166 01:58:28 -2185.580264 0.0013 MDMin: 167 01:58:28 -2185.580265 0.0013 MDMin: 168 01:58:28 -2185.580265 0.0013 MDMin: 169 01:58:29 -2185.580265 0.0013 MDMin: 170 01:58:29 -2185.580265 0.0013 MDMin: 171 01:58:29 -2185.580265 0.0013 MDMin: 172 01:58:30 -2185.580265 0.0013 MDMin: 173 01:58:30 -2185.580265 0.0013 MDMin: 174 01:58:30 -2185.580265 0.0013 MDMin: 175 01:58:31 -2185.580265 0.0013 MDMin: 176 01:58:31 -2185.580266 0.0013 MDMin: 177 01:58:31 -2185.580266 0.0013 MDMin: 178 01:58:32 -2185.580266 0.0013 MDMin: 179 01:58:32 -2185.580266 0.0013 MDMin: 180 01:58:32 -2185.580266 0.0013 MDMin: 181 01:58:32 -2185.580266 0.0013 MDMin: 182 01:58:33 -2185.580266 0.0013 MDMin: 183 01:58:33 -2185.580266 0.0013 MDMin: 184 01:58:33 -2185.580266 0.0013 MDMin: 185 01:58:34 -2185.580267 0.0013 MDMin: 186 01:58:34 -2185.580267 0.0013 MDMin: 187 01:58:34 -2185.580267 0.0013 MDMin: 188 01:58:34 -2185.580267 0.0013 MDMin: 189 01:58:35 -2185.580267 0.0013 MDMin: 190 01:58:35 -2185.580267 0.0013 MDMin: 191 01:58:35 -2185.580267 0.0013 MDMin: 192 01:58:35 -2185.580267 0.0013 MDMin: 193 01:58:36 -2185.580267 0.0013 MDMin: 194 01:58:36 -2185.580267 0.0013 MDMin: 195 01:58:36 -2185.580268 0.0013 MDMin: 196 01:58:36 -2185.580268 0.0013 MDMin: 197 01:58:37 -2185.580268 0.0011 MDMin: 198 01:58:37 -2185.580268 0.0017 MDMin: 199 01:58:37 -2185.580268 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2185.576239 Iterations: 15 Function evaluations: 30 Formation Energy: 1.75777815209 Migration Energy: 1.03485893036 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 01:58:42 -3781.334092 1.4930 MDMin: 1 01:58:42 -3781.513984 1.1036 MDMin: 2 01:58:43 -3781.763964 0.3178 MDMin: 3 01:58:43 -3781.859844 0.1157 MDMin: 4 01:58:43 -3781.878796 0.1604 MDMin: 5 01:58:44 -3781.885910 0.0536 MDMin: 6 01:58:44 -3781.890746 0.0496 MDMin: 7 01:58:45 -3781.894750 0.0720 MDMin: 8 01:58:45 -3781.896497 0.0798 MDMin: 9 01:58:46 -3781.897180 0.0314 MDMin: 10 01:58:46 -3781.898339 0.0330 MDMin: 11 01:58:46 -3781.899519 0.0464 MDMin: 12 01:58:47 -3781.900303 0.0565 MDMin: 13 01:58:47 -3781.900663 0.0218 MDMin: 14 01:58:48 -3781.901177 0.0267 MDMin: 15 01:58:48 -3781.901754 0.0390 MDMin: 16 01:58:48 -3781.902187 0.0532 MDMin: 17 01:58:49 -3781.902394 0.0160 MDMin: 18 01:58:49 -3781.902690 0.0120 MDMin: 19 01:58:50 -3781.903061 0.0211 MDMin: 20 01:58:50 -3781.903394 0.0336 MDMin: 21 01:58:51 -3781.903540 0.0108 MDMin: 22 01:58:51 -3781.903708 0.0078 MDMin: 23 01:58:51 -3781.903936 0.0096 MDMin: 24 01:58:52 -3781.904178 0.0184 MDMin: 25 01:58:52 -3781.904308 0.0115 MDMin: 26 01:58:53 -3781.904392 0.0062 MDMin: 27 01:58:53 -3781.904534 0.0061 MDMin: 28 01:58:54 -3781.904711 0.0072 MDMin: 29 01:58:54 -3781.904878 0.0127 MDMin: 30 01:58:54 -3781.904937 0.0048 MDMin: 31 01:58:55 -3781.905010 0.0047 MDMin: 32 01:58:55 -3781.905111 0.0043 MDMin: 33 01:58:56 -3781.905229 0.0071 MDMin: 34 01:58:56 -3781.905294 0.0074 MDMin: 35 01:58:56 -3781.905325 0.0036 MDMin: 36 01:58:57 -3781.905388 0.0034 MDMin: 37 01:58:57 -3781.905474 0.0031 MDMin: 38 01:58:58 -3781.905586 0.0031 MDMin: 39 01:58:58 -3781.905672 0.0070 MDMin: 40 01:58:59 -3781.905691 0.0026 MDMin: 41 01:58:59 -3781.905730 0.0024 MDMin: 42 01:58:59 -3781.905779 0.0028 MDMin: 43 01:59:00 -3781.905818 0.0055 MDMin: 44 01:59:00 -3781.905831 0.0020 MDMin: 45 01:59:01 -3781.905855 0.0021 MDMin: 46 01:59:01 -3781.905885 0.0033 MDMin: 47 01:59:02 -3781.905918 0.0078 MDMin: 48 01:59:02 -3781.905933 0.0059 MDMin: 49 01:59:03 -3781.905941 0.0016 MDMin: 50 01:59:03 -3781.905956 0.0023 MDMin: 51 01:59:04 -3781.905977 0.0026 MDMin: 52 01:59:04 -3781.906000 0.0056 MDMin: 53 01:59:04 -3781.906010 0.0043 MDMin: 54 01:59:05 -3781.906016 0.0019 MDMin: 55 01:59:05 -3781.906025 0.0020 MDMin: 56 01:59:06 -3781.906041 0.0023 MDMin: 57 01:59:06 -3781.906056 0.0037 MDMin: 58 01:59:07 -3781.906065 0.0038 MDMin: 59 01:59:07 -3781.906068 0.0013 MDMin: 60 01:59:07 -3781.906075 0.0021 MDMin: 61 01:59:08 -3781.906083 0.0021 MDMin: 62 01:59:08 -3781.906090 0.0023 MDMin: 63 01:59:09 -3781.906093 0.0016 MDMin: 64 01:59:09 -3781.906098 0.0018 MDMin: 65 01:59:09 -3781.906104 0.0019 MDMin: 66 01:59:10 -3781.906110 0.0023 MDMin: 67 01:59:10 -3781.906113 0.0020 MDMin: 68 01:59:11 -3781.906116 0.0015 MDMin: 69 01:59:11 -3781.906119 0.0018 MDMin: 70 01:59:12 -3781.906124 0.0019 MDMin: 71 01:59:12 -3781.906127 0.0019 MDMin: 72 01:59:12 -3781.906129 0.0012 MDMin: 73 01:59:13 -3781.906131 0.0019 MDMin: 74 01:59:13 -3781.906135 0.0018 MDMin: 75 01:59:14 -3781.906138 0.0018 MDMin: 76 01:59:14 -3781.906140 0.0014 MDMin: 77 01:59:15 -3781.906142 0.0017 MDMin: 78 01:59:15 -3781.906144 0.0017 MDMin: 79 01:59:15 -3781.906147 0.0018 MDMin: 80 01:59:16 -3781.906149 0.0016 MDMin: 81 01:59:16 -3781.906150 0.0015 MDMin: 82 01:59:17 -3781.906152 0.0016 MDMin: 83 01:59:17 -3781.906154 0.0017 MDMin: 84 01:59:18 -3781.906156 0.0017 MDMin: 85 01:59:18 -3781.906157 0.0015 MDMin: 86 01:59:18 -3781.906158 0.0016 MDMin: 87 01:59:19 -3781.906160 0.0016 MDMin: 88 01:59:19 -3781.906161 0.0017 MDMin: 89 01:59:20 -3781.906163 0.0016 MDMin: 90 01:59:20 -3781.906164 0.0015 MDMin: 91 01:59:20 -3781.906165 0.0016 MDMin: 92 01:59:21 -3781.906166 0.0016 MDMin: 93 01:59:21 -3781.906167 0.0016 MDMin: 94 01:59:22 -3781.906168 0.0015 MDMin: 95 01:59:22 -3781.906169 0.0015 MDMin: 96 01:59:23 -3781.906170 0.0016 MDMin: 97 01:59:23 -3781.906171 0.0016 MDMin: 98 01:59:23 -3781.906171 0.0016 MDMin: 99 01:59:24 -3781.906172 0.0015 MDMin: 100 01:59:24 -3781.906173 0.0015 MDMin: 101 01:59:25 -3781.906174 0.0015 MDMin: 102 01:59:25 -3781.906175 0.0015 MDMin: 103 01:59:25 -3781.906175 0.0015 MDMin: 104 01:59:26 -3781.906176 0.0015 MDMin: 105 01:59:26 -3781.906177 0.0015 MDMin: 106 01:59:27 -3781.906177 0.0015 MDMin: 107 01:59:27 -3781.906178 0.0015 MDMin: 108 01:59:28 -3781.906179 0.0015 MDMin: 109 01:59:28 -3781.906179 0.0015 MDMin: 110 01:59:28 -3781.906180 0.0015 MDMin: 111 01:59:29 -3781.906180 0.0015 MDMin: 112 01:59:29 -3781.906181 0.0015 MDMin: 113 01:59:30 -3781.906181 0.0015 MDMin: 114 01:59:30 -3781.906182 0.0015 MDMin: 115 01:59:31 -3781.906182 0.0015 MDMin: 116 01:59:31 -3781.906183 0.0015 MDMin: 117 01:59:31 -3781.906183 0.0014 MDMin: 118 01:59:32 -3781.906183 0.0014 MDMin: 119 01:59:32 -3781.906184 0.0014 MDMin: 120 01:59:33 -3781.906184 0.0014 MDMin: 121 01:59:33 -3781.906184 0.0014 MDMin: 122 01:59:33 -3781.906185 0.0014 MDMin: 123 01:59:34 -3781.906185 0.0014 MDMin: 124 01:59:34 -3781.906185 0.0014 MDMin: 125 01:59:35 -3781.906186 0.0014 MDMin: 126 01:59:35 -3781.906186 0.0014 MDMin: 127 01:59:36 -3781.906186 0.0014 MDMin: 128 01:59:36 -3781.906186 0.0014 MDMin: 129 01:59:36 -3781.906187 0.0014 MDMin: 130 01:59:37 -3781.906187 0.0014 MDMin: 131 01:59:37 -3781.906187 0.0014 MDMin: 132 01:59:38 -3781.906187 0.0014 MDMin: 133 01:59:38 -3781.906187 0.0014 MDMin: 134 01:59:39 -3781.906188 0.0014 MDMin: 135 01:59:39 -3781.906188 0.0013 MDMin: 136 01:59:39 -3781.906188 0.0013 MDMin: 137 01:59:40 -3781.906188 0.0013 MDMin: 138 01:59:40 -3781.906188 0.0013 MDMin: 139 01:59:41 -3781.906189 0.0013 MDMin: 140 01:59:41 -3781.906189 0.0013 MDMin: 141 01:59:41 -3781.906189 0.0013 MDMin: 142 01:59:42 -3781.906189 0.0013 MDMin: 143 01:59:42 -3781.906189 0.0013 MDMin: 144 01:59:43 -3781.906189 0.0013 MDMin: 145 01:59:43 -3781.906189 0.0013 MDMin: 146 01:59:43 -3781.906190 0.0013 MDMin: 147 01:59:44 -3781.906190 0.0013 MDMin: 148 01:59:44 -3781.906190 0.0013 MDMin: 149 01:59:45 -3781.906190 0.0013 MDMin: 150 01:59:45 -3781.906190 0.0013 MDMin: 151 01:59:46 -3781.906190 0.0013 MDMin: 152 01:59:46 -3781.906190 0.0013 MDMin: 153 01:59:46 -3781.906191 0.0013 MDMin: 154 01:59:47 -3781.906191 0.0011 MDMin: 155 01:59:47 -3781.906191 0.0018 MDMin: 156 01:59:48 -3781.906191 0.0015 MDMin: 157 01:59:48 -3781.906191 0.0015 MDMin: 158 01:59:49 -3781.906191 0.0011 MDMin: 159 01:59:49 -3781.906191 0.0015 MDMin: 160 01:59:49 -3781.906192 0.0012 MDMin: 161 01:59:50 -3781.906192 0.0013 MDMin: 162 01:59:50 -3781.906192 0.0013 MDMin: 163 01:59:51 -3781.906192 0.0013 MDMin: 164 01:59:51 -3781.906192 0.0013 MDMin: 165 01:59:52 -3781.906192 0.0013 MDMin: 166 01:59:52 -3781.906192 0.0013 MDMin: 167 01:59:52 -3781.906192 0.0013 MDMin: 168 01:59:53 -3781.906192 0.0013 MDMin: 169 01:59:53 -3781.906192 0.0013 MDMin: 170 01:59:54 -3781.906193 0.0013 MDMin: 171 01:59:54 -3781.906193 0.0013 MDMin: 172 01:59:54 -3781.906193 0.0013 MDMin: 173 01:59:55 -3781.906193 0.0013 MDMin: 174 01:59:55 -3781.906193 0.0013 MDMin: 175 01:59:56 -3781.906193 0.0013 MDMin: 176 01:59:56 -3781.906193 0.0011 MDMin: 177 01:59:57 -3781.906193 0.0017 MDMin: 178 01:59:57 -3781.906193 0.0015 MDMin: 179 01:59:57 -3781.906194 0.0015 MDMin: 180 01:59:58 -3781.906194 0.0011 MDMin: 181 01:59:58 -3781.906194 0.0014 MDMin: 182 01:59:59 -3781.906194 0.0012 MDMin: 183 01:59:59 -3781.906194 0.0013 MDMin: 184 02:00:00 -3781.906194 0.0013 MDMin: 185 02:00:00 -3781.906194 0.0012 MDMin: 186 02:00:00 -3781.906194 0.0013 MDMin: 187 02:00:01 -3781.906194 0.0012 MDMin: 188 02:00:01 -3781.906194 0.0013 MDMin: 189 02:00:02 -3781.906194 0.0013 MDMin: 190 02:00:02 -3781.906194 0.0013 MDMin: 191 02:00:03 -3781.906194 0.0013 MDMin: 192 02:00:03 -3781.906195 0.0013 MDMin: 193 02:00:04 -3781.906195 0.0013 MDMin: 194 02:00:04 -3781.906195 0.0013 MDMin: 195 02:00:05 -3781.906195 0.0013 MDMin: 196 02:00:05 -3781.906195 0.0013 MDMin: 197 02:00:06 -3781.906195 0.0013 MDMin: 198 02:00:06 -3781.906195 0.0011 MDMin: 199 02:00:07 -3781.906195 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3781.902164 Iterations: 15 Function evaluations: 30 Formation Energy: 1.75776365074 Migration Energy: 1.03414025547 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0364001426692084, 1.7578971803634431] [5, 1.0348589303575864, 1.757778152087667] [6, 1.0341402554663546, 1.757763650743982] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.0364001426692084, 1.0348589303575864] Fitting Results: (array([1.03324192, 0.2021262 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0348589303575864, 1.0341402554663546] Fitting Results: (array([1.03315306, 0.21323321]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0364001426692084, 1.0348589303575864, 1.0341402554663546] Fitting Results: (array([1.03320284, 0.20495069]), array([4.27923409e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7578971803634431, 1.757778152087667] Fitting Results: (array([1.75765327, 0.01561027]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.757778152087667, 1.757763650743982] Fitting Results: (array([1.75774373, 0.0043026 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7578971803634431, 1.757778152087667, 1.757763650743982] Fitting Results: (array([1.75769306, 0.01273475]), array([4.43525224e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0331530646816958, 5.041306201986752e-05] Vacancy Formation Energy: [1.7577437313158435, 5.098937095580602e-05] FIRE Uncertainty: 5.6492767726e-06 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.0331530646816958 "source-unit" "eV" "source-std-uncert-value" 5.041306201986752e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181211531199996 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.7577437313158435 "source-unit" "eV" "source-std-uncert-value" 5.098937095580602e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181211531199996 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.54203507821501 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5181211531199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5181211531199996 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } ]