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_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000 fcc [3.5181212425231942] 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 16:07:27 -1114.944677 1.4929 MDMin: 1 16:07:28 -1115.124528 1.1036 MDMin: 2 16:07:29 -1115.374462 0.3177 MDMin: 3 16:07:29 -1115.470327 0.1156 MDMin: 4 16:07:29 -1115.489110 0.1606 MDMin: 5 16:07:30 -1115.496070 0.0550 MDMin: 6 16:07:31 -1115.500951 0.0477 MDMin: 7 16:07:31 -1115.505068 0.0727 MDMin: 8 16:07:33 -1115.506888 0.0870 MDMin: 9 16:07:33 -1115.507549 0.0351 MDMin: 10 16:07:35 -1115.508743 0.0336 MDMin: 11 16:07:36 -1115.509925 0.0432 MDMin: 12 16:07:38 -1115.510649 0.0574 MDMin: 13 16:07:38 -1115.511002 0.0241 MDMin: 14 16:07:40 -1115.511487 0.0288 MDMin: 15 16:07:40 -1115.511997 0.0402 MDMin: 16 16:07:41 -1115.512325 0.0458 MDMin: 17 16:07:43 -1115.512490 0.0123 MDMin: 18 16:07:44 -1115.512742 0.0107 MDMin: 19 16:07:45 -1115.513034 0.0155 MDMin: 20 16:07:46 -1115.513269 0.0283 MDMin: 21 16:07:47 -1115.513352 0.0077 MDMin: 22 16:07:49 -1115.513494 0.0067 MDMin: 23 16:07:50 -1115.513667 0.0073 MDMin: 24 16:07:51 -1115.513851 0.0152 MDMin: 25 16:07:52 -1115.513908 0.0082 MDMin: 26 16:07:54 -1115.513936 0.0048 MDMin: 27 16:07:55 -1115.513997 0.0044 MDMin: 28 16:07:56 -1115.514075 0.0047 MDMin: 29 16:07:56 -1115.514155 0.0091 MDMin: 30 16:07:57 -1115.514177 0.0041 MDMin: 31 16:07:57 -1115.514194 0.0037 MDMin: 32 16:07:58 -1115.514220 0.0029 MDMin: 33 16:08:00 -1115.514261 0.0025 MDMin: 34 16:08:01 -1115.514297 0.0051 MDMin: 35 16:08:02 -1115.514311 0.0042 MDMin: 36 16:08:03 -1115.514314 0.0023 MDMin: 37 16:08:04 -1115.514325 0.0026 MDMin: 38 16:08:04 -1115.514334 0.0023 MDMin: 39 16:08:06 -1115.514344 0.0022 MDMin: 40 16:08:07 -1115.514350 0.0025 MDMin: 41 16:08:08 -1115.514356 0.0020 MDMin: 42 16:08:09 -1115.514364 0.0017 MDMin: 43 16:08:10 -1115.514369 0.0025 MDMin: 44 16:08:11 -1115.514374 0.0017 MDMin: 45 16:08:12 -1115.514377 0.0022 MDMin: 46 16:08:13 -1115.514382 0.0019 MDMin: 47 16:08:14 -1115.514387 0.0021 MDMin: 48 16:08:15 -1115.514389 0.0017 MDMin: 49 16:08:16 -1115.514392 0.0013 MDMin: 50 16:08:16 -1115.514395 0.0022 MDMin: 51 16:08:17 -1115.514399 0.0018 MDMin: 52 16:08:18 -1115.514401 0.0018 MDMin: 53 16:08:19 -1115.514403 0.0017 MDMin: 54 16:08:20 -1115.514405 0.0019 MDMin: 55 16:08:21 -1115.514408 0.0018 MDMin: 56 16:08:21 -1115.514410 0.0018 MDMin: 57 16:08:22 -1115.514412 0.0016 MDMin: 58 16:08:23 -1115.514414 0.0017 MDMin: 59 16:08:24 -1115.514415 0.0017 MDMin: 60 16:08:25 -1115.514417 0.0017 MDMin: 61 16:08:26 -1115.514419 0.0016 MDMin: 62 16:08:27 -1115.514420 0.0016 MDMin: 63 16:08:28 -1115.514422 0.0016 MDMin: 64 16:08:29 -1115.514423 0.0016 MDMin: 65 16:08:30 -1115.514424 0.0016 MDMin: 66 16:08:32 -1115.514426 0.0016 MDMin: 67 16:08:33 -1115.514427 0.0016 MDMin: 68 16:08:34 -1115.514428 0.0016 MDMin: 69 16:08:35 -1115.514429 0.0015 MDMin: 70 16:08:36 -1115.514430 0.0015 MDMin: 71 16:08:37 -1115.514431 0.0015 MDMin: 72 16:08:39 -1115.514432 0.0015 MDMin: 73 16:08:40 -1115.514433 0.0015 MDMin: 74 16:08:41 -1115.514434 0.0015 MDMin: 75 16:08:43 -1115.514434 0.0014 MDMin: 76 16:08:44 -1115.514435 0.0014 MDMin: 77 16:08:44 -1115.514436 0.0014 MDMin: 78 16:08:45 -1115.514436 0.0014 MDMin: 79 16:08:45 -1115.514437 0.0014 MDMin: 80 16:08:46 -1115.514438 0.0014 MDMin: 81 16:08:47 -1115.514438 0.0014 MDMin: 82 16:08:48 -1115.514439 0.0014 MDMin: 83 16:08:49 -1115.514439 0.0014 MDMin: 84 16:08:50 -1115.514440 0.0014 MDMin: 85 16:08:51 -1115.514440 0.0014 MDMin: 86 16:08:51 -1115.514441 0.0014 MDMin: 87 16:08:52 -1115.514441 0.0014 MDMin: 88 16:08:53 -1115.514441 0.0014 MDMin: 89 16:08:55 -1115.514442 0.0013 MDMin: 90 16:08:55 -1115.514442 0.0013 MDMin: 91 16:08:57 -1115.514443 0.0011 MDMin: 92 16:08:58 -1115.514443 0.0018 MDMin: 93 16:08:59 -1115.514444 0.0015 MDMin: 94 16:09:00 -1115.514445 0.0015 MDMin: 95 16:09:00 -1115.514445 0.0011 MDMin: 96 16:09:01 -1115.514445 0.0015 MDMin: 97 16:09:02 -1115.514446 0.0012 MDMin: 98 16:09:03 -1115.514447 0.0017 MDMin: 99 16:09:04 -1115.514447 0.0015 MDMin: 100 16:09:04 -1115.514448 0.0015 MDMin: 101 16:09:05 -1115.514448 0.0011 MDMin: 102 16:09:06 -1115.514448 0.0015 MDMin: 103 16:09:07 -1115.514449 0.0012 MDMin: 104 16:09:07 -1115.514449 0.0013 MDMin: 105 16:09:08 -1115.514449 0.0013 MDMin: 106 16:09:09 -1115.514450 0.0013 MDMin: 107 16:09:10 -1115.514450 0.0013 MDMin: 108 16:09:11 -1115.514450 0.0013 MDMin: 109 16:09:12 -1115.514451 0.0013 MDMin: 110 16:09:13 -1115.514451 0.0013 MDMin: 111 16:09:15 -1115.514451 0.0013 MDMin: 112 16:09:16 -1115.514451 0.0013 MDMin: 113 16:09:17 -1115.514452 0.0011 MDMin: 114 16:09:18 -1115.514452 0.0017 MDMin: 115 16:09:19 -1115.514452 0.0015 MDMin: 116 16:09:20 -1115.514453 0.0015 MDMin: 117 16:09:21 -1115.514453 0.0011 MDMin: 118 16:09:21 -1115.514454 0.0014 MDMin: 119 16:09:22 -1115.514454 0.0012 MDMin: 120 16:09:23 -1115.514454 0.0017 MDMin: 121 16:09:25 -1115.514455 0.0015 MDMin: 122 16:09:25 -1115.514455 0.0015 MDMin: 123 16:09:26 -1115.514456 0.0011 MDMin: 124 16:09:27 -1115.514456 0.0014 MDMin: 125 16:09:27 -1115.514456 0.0012 MDMin: 126 16:09:29 -1115.514456 0.0013 MDMin: 127 16:09:29 -1115.514457 0.0013 MDMin: 128 16:09:30 -1115.514457 0.0013 MDMin: 129 16:09:31 -1115.514457 0.0013 MDMin: 130 16:09:32 -1115.514457 0.0012 MDMin: 131 16:09:33 -1115.514457 0.0013 MDMin: 132 16:09:34 -1115.514458 0.0013 MDMin: 133 16:09:35 -1115.514458 0.0013 MDMin: 134 16:09:36 -1115.514458 0.0013 MDMin: 135 16:09:36 -1115.514458 0.0013 MDMin: 136 16:09:38 -1115.514458 0.0013 MDMin: 137 16:09:39 -1115.514459 0.0011 MDMin: 138 16:09:40 -1115.514459 0.0017 MDMin: 139 16:09:41 -1115.514459 0.0015 MDMin: 140 16:09:42 -1115.514460 0.0015 MDMin: 141 16:09:44 -1115.514460 0.0011 MDMin: 142 16:09:44 -1115.514460 0.0014 MDMin: 143 16:09:45 -1115.514460 0.0012 MDMin: 144 16:09:46 -1115.514461 0.0013 MDMin: 145 16:09:47 -1115.514461 0.0013 MDMin: 146 16:09:49 -1115.514461 0.0012 MDMin: 147 16:09:50 -1115.514461 0.0013 MDMin: 148 16:09:51 -1115.514461 0.0012 MDMin: 149 16:09:51 -1115.514461 0.0013 MDMin: 150 16:09:52 -1115.514462 0.0013 MDMin: 151 16:09:53 -1115.514462 0.0011 MDMin: 152 16:09:54 -1115.514462 0.0017 MDMin: 153 16:09:55 -1115.514462 0.0015 MDMin: 154 16:09:56 -1115.514463 0.0015 MDMin: 155 16:09:57 -1115.514463 0.0013 MDMin: 156 16:09:58 -1115.514463 0.0016 MDMin: 157 16:09:58 -1115.514464 0.0014 MDMin: 158 16:10:00 -1115.514464 0.0015 MDMin: 159 16:10:00 -1115.514464 0.0013 MDMin: 160 16:10:01 -1115.514465 0.0016 MDMin: 161 16:10:02 -1115.514465 0.0014 MDMin: 162 16:10:03 -1115.514465 0.0015 MDMin: 163 16:10:04 -1115.514466 0.0013 MDMin: 164 16:10:04 -1115.514466 0.0016 MDMin: 165 16:10:04 -1115.514466 0.0014 MDMin: 166 16:10:05 -1115.514467 0.0016 MDMin: 167 16:10:06 -1115.514467 0.0013 MDMin: 168 16:10:07 -1115.514467 0.0016 MDMin: 169 16:10:07 -1115.514467 0.0014 MDMin: 170 16:10:08 -1115.514468 0.0016 MDMin: 171 16:10:09 -1115.514468 0.0013 MDMin: 172 16:10:10 -1115.514468 0.0016 MDMin: 173 16:10:11 -1115.514469 0.0010 MDMin: 174 16:10:13 -1115.514469 0.0015 MDMin: 175 16:10:14 -1115.514469 0.0012 MDMin: 176 16:10:15 -1115.514469 0.0013 MDMin: 177 16:10:16 -1115.514469 0.0012 MDMin: 178 16:10:17 -1115.514469 0.0013 MDMin: 179 16:10:19 -1115.514469 0.0013 MDMin: 180 16:10:20 -1115.514469 0.0011 MDMin: 181 16:10:20 -1115.514469 0.0017 MDMin: 182 16:10:22 -1115.514470 0.0015 MDMin: 183 16:10:23 -1115.514470 0.0015 MDMin: 184 16:10:24 -1115.514470 0.0013 MDMin: 185 16:10:24 -1115.514470 0.0016 MDMin: 186 16:10:25 -1115.514471 0.0014 MDMin: 187 16:10:26 -1115.514471 0.0015 MDMin: 188 16:10:27 -1115.514471 0.0013 MDMin: 189 16:10:28 -1115.514471 0.0016 MDMin: 190 16:10:29 -1115.514472 0.0014 MDMin: 191 16:10:30 -1115.514472 0.0016 MDMin: 192 16:10:31 -1115.514472 0.0013 MDMin: 193 16:10:32 -1115.514472 0.0016 MDMin: 194 16:10:33 -1115.514473 0.0014 MDMin: 195 16:10:34 -1115.514473 0.0016 MDMin: 196 16:10:34 -1115.514473 0.0013 MDMin: 197 16:10:35 -1115.514473 0.0016 MDMin: 198 16:10:35 -1115.514474 0.0010 MDMin: 199 16:10:36 -1115.514474 0.0015 MDMin: 200 16:10:36 -1115.514474 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1115.510443 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7578987016527208 Migration Energy: 1.0363949645263801 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:10:39 -2185.008792 1.4933 MDMin: 1 16:10:40 -2185.188726 1.1038 MDMin: 2 16:10:41 -2185.438739 0.3178 MDMin: 3 16:10:42 -2185.534612 0.1157 MDMin: 4 16:10:43 -2185.553535 0.1602 MDMin: 5 16:10:44 -2185.560631 0.0537 MDMin: 6 16:10:45 -2185.565467 0.0495 MDMin: 7 16:10:46 -2185.569466 0.0723 MDMin: 8 16:10:47 -2185.571184 0.0803 MDMin: 9 16:10:47 -2185.571871 0.0316 MDMin: 10 16:10:48 -2185.573057 0.0332 MDMin: 11 16:10:49 -2185.574270 0.0464 MDMin: 12 16:10:50 -2185.575038 0.0578 MDMin: 13 16:10:51 -2185.575404 0.0226 MDMin: 14 16:10:52 -2185.575929 0.0277 MDMin: 15 16:10:53 -2185.576514 0.0405 MDMin: 16 16:10:53 -2185.576926 0.0538 MDMin: 17 16:10:54 -2185.577130 0.0155 MDMin: 18 16:10:55 -2185.577427 0.0117 MDMin: 19 16:10:56 -2185.577795 0.0201 MDMin: 20 16:10:56 -2185.578099 0.0331 MDMin: 21 16:10:57 -2185.578232 0.0098 MDMin: 22 16:10:58 -2185.578403 0.0077 MDMin: 23 16:10:59 -2185.578628 0.0095 MDMin: 24 16:10:59 -2185.578842 0.0190 MDMin: 25 16:11:00 -2185.578946 0.0092 MDMin: 26 16:11:01 -2185.579028 0.0059 MDMin: 27 16:11:01 -2185.579152 0.0062 MDMin: 28 16:11:01 -2185.579302 0.0076 MDMin: 29 16:11:03 -2185.579423 0.0114 MDMin: 30 16:11:03 -2185.579463 0.0044 MDMin: 31 16:11:04 -2185.579537 0.0042 MDMin: 32 16:11:05 -2185.579637 0.0038 MDMin: 33 16:11:05 -2185.579757 0.0052 MDMin: 34 16:11:06 -2185.579818 0.0116 MDMin: 35 16:11:07 -2185.579829 0.0044 MDMin: 36 16:11:08 -2185.579866 0.0047 MDMin: 37 16:11:08 -2185.579886 0.0027 MDMin: 38 16:11:09 -2185.579917 0.0029 MDMin: 39 16:11:10 -2185.579958 0.0028 MDMin: 40 16:11:10 -2185.580006 0.0040 MDMin: 41 16:11:11 -2185.580022 0.0033 MDMin: 42 16:11:12 -2185.580030 0.0025 MDMin: 43 16:11:12 -2185.580046 0.0022 MDMin: 44 16:11:13 -2185.580070 0.0026 MDMin: 45 16:11:13 -2185.580087 0.0030 MDMin: 46 16:11:14 -2185.580096 0.0018 MDMin: 47 16:11:15 -2185.580107 0.0016 MDMin: 48 16:11:16 -2185.580120 0.0025 MDMin: 49 16:11:16 -2185.580134 0.0025 MDMin: 50 16:11:17 -2185.580142 0.0023 MDMin: 51 16:11:18 -2185.580146 0.0021 MDMin: 52 16:11:19 -2185.580153 0.0020 MDMin: 53 16:11:20 -2185.580164 0.0024 MDMin: 54 16:11:20 -2185.580172 0.0034 MDMin: 55 16:11:21 -2185.580176 0.0017 MDMin: 56 16:11:22 -2185.580180 0.0012 MDMin: 57 16:11:22 -2185.580185 0.0022 MDMin: 58 16:11:23 -2185.580191 0.0019 MDMin: 59 16:11:23 -2185.580194 0.0017 MDMin: 60 16:11:23 -2185.580196 0.0017 MDMin: 61 16:11:24 -2185.580199 0.0019 MDMin: 62 16:11:24 -2185.580203 0.0020 MDMin: 63 16:11:24 -2185.580208 0.0019 MDMin: 64 16:11:24 -2185.580210 0.0014 MDMin: 65 16:11:24 -2185.580211 0.0018 MDMin: 66 16:11:25 -2185.580214 0.0018 MDMin: 67 16:11:25 -2185.580217 0.0019 MDMin: 68 16:11:25 -2185.580219 0.0016 MDMin: 69 16:11:25 -2185.580221 0.0016 MDMin: 70 16:11:26 -2185.580222 0.0017 MDMin: 71 16:11:26 -2185.580224 0.0018 MDMin: 72 16:11:26 -2185.580226 0.0017 MDMin: 73 16:11:26 -2185.580228 0.0015 MDMin: 74 16:11:27 -2185.580229 0.0016 MDMin: 75 16:11:27 -2185.580230 0.0017 MDMin: 76 16:11:27 -2185.580232 0.0017 MDMin: 77 16:11:27 -2185.580233 0.0016 MDMin: 78 16:11:28 -2185.580234 0.0015 MDMin: 79 16:11:28 -2185.580235 0.0016 MDMin: 80 16:11:28 -2185.580237 0.0016 MDMin: 81 16:11:28 -2185.580237 0.0016 MDMin: 82 16:11:28 -2185.580239 0.0016 MDMin: 83 16:11:29 -2185.580239 0.0015 MDMin: 84 16:11:29 -2185.580241 0.0015 MDMin: 85 16:11:29 -2185.580241 0.0015 MDMin: 86 16:11:29 -2185.580242 0.0010 MDMin: 87 16:11:30 -2185.580243 0.0019 MDMin: 88 16:11:30 -2185.580244 0.0012 MDMin: 89 16:11:30 -2185.580245 0.0017 MDMin: 90 16:11:30 -2185.580246 0.0013 MDMin: 91 16:11:30 -2185.580246 0.0017 MDMin: 92 16:11:30 -2185.580247 0.0012 MDMin: 93 16:11:30 -2185.580248 0.0019 MDMin: 94 16:11:31 -2185.580249 0.0013 MDMin: 95 16:11:31 -2185.580250 0.0018 MDMin: 96 16:11:31 -2185.580250 0.0011 MDMin: 97 16:11:31 -2185.580251 0.0016 MDMin: 98 16:11:31 -2185.580251 0.0013 MDMin: 99 16:11:32 -2185.580252 0.0015 MDMin: 100 16:11:32 -2185.580252 0.0013 MDMin: 101 16:11:32 -2185.580252 0.0014 MDMin: 102 16:11:32 -2185.580253 0.0013 MDMin: 103 16:11:32 -2185.580253 0.0014 MDMin: 104 16:11:32 -2185.580253 0.0013 MDMin: 105 16:11:33 -2185.580254 0.0014 MDMin: 106 16:11:33 -2185.580254 0.0013 MDMin: 107 16:11:33 -2185.580254 0.0014 MDMin: 108 16:11:33 -2185.580254 0.0013 MDMin: 109 16:11:33 -2185.580255 0.0013 MDMin: 110 16:11:33 -2185.580255 0.0013 MDMin: 111 16:11:34 -2185.580255 0.0011 MDMin: 112 16:11:34 -2185.580256 0.0018 MDMin: 113 16:11:34 -2185.580256 0.0015 MDMin: 114 16:11:34 -2185.580257 0.0015 MDMin: 115 16:11:35 -2185.580257 0.0013 MDMin: 116 16:11:35 -2185.580257 0.0016 MDMin: 117 16:11:35 -2185.580258 0.0014 MDMin: 118 16:11:35 -2185.580258 0.0015 MDMin: 119 16:11:35 -2185.580258 0.0013 MDMin: 120 16:11:35 -2185.580259 0.0016 MDMin: 121 16:11:36 -2185.580259 0.0014 MDMin: 122 16:11:36 -2185.580259 0.0015 MDMin: 123 16:11:36 -2185.580259 0.0014 MDMin: 124 16:11:36 -2185.580260 0.0016 MDMin: 125 16:11:36 -2185.580260 0.0014 MDMin: 126 16:11:37 -2185.580260 0.0015 MDMin: 127 16:11:37 -2185.580261 0.0014 MDMin: 128 16:11:37 -2185.580261 0.0016 MDMin: 129 16:11:37 -2185.580261 0.0014 MDMin: 130 16:11:37 -2185.580262 0.0015 MDMin: 131 16:11:38 -2185.580262 0.0014 MDMin: 132 16:11:38 -2185.580262 0.0016 MDMin: 133 16:11:38 -2185.580262 0.0010 MDMin: 134 16:11:39 -2185.580262 0.0015 MDMin: 135 16:11:39 -2185.580263 0.0012 MDMin: 136 16:11:39 -2185.580263 0.0013 MDMin: 137 16:11:39 -2185.580263 0.0013 MDMin: 138 16:11:40 -2185.580263 0.0011 MDMin: 139 16:11:40 -2185.580263 0.0017 MDMin: 140 16:11:40 -2185.580263 0.0015 MDMin: 141 16:11:41 -2185.580264 0.0015 MDMin: 142 16:11:41 -2185.580264 0.0013 MDMin: 143 16:11:41 -2185.580264 0.0016 MDMin: 144 16:11:41 -2185.580265 0.0014 MDMin: 145 16:11:42 -2185.580265 0.0015 MDMin: 146 16:11:42 -2185.580265 0.0013 MDMin: 147 16:11:42 -2185.580265 0.0016 MDMin: 148 16:11:42 -2185.580266 0.0014 MDMin: 149 16:11:43 -2185.580266 0.0015 MDMin: 150 16:11:43 -2185.580266 0.0013 MDMin: 151 16:11:43 -2185.580266 0.0016 MDMin: 152 16:11:43 -2185.580267 0.0014 MDMin: 153 16:11:44 -2185.580267 0.0015 MDMin: 154 16:11:44 -2185.580267 0.0013 MDMin: 155 16:11:44 -2185.580267 0.0016 MDMin: 156 16:11:45 -2185.580267 0.0010 MDMin: 157 16:11:45 -2185.580267 0.0015 MDMin: 158 16:11:45 -2185.580268 0.0012 MDMin: 159 16:11:45 -2185.580268 0.0013 MDMin: 160 16:11:45 -2185.580268 0.0012 MDMin: 161 16:11:46 -2185.580268 0.0011 MDMin: 162 16:11:46 -2185.580268 0.0017 MDMin: 163 16:11:46 -2185.580268 0.0015 MDMin: 164 16:11:46 -2185.580268 0.0015 MDMin: 165 16:11:47 -2185.580269 0.0013 MDMin: 166 16:11:47 -2185.580269 0.0016 MDMin: 167 16:11:47 -2185.580269 0.0014 MDMin: 168 16:11:47 -2185.580269 0.0015 MDMin: 169 16:11:48 -2185.580269 0.0013 MDMin: 170 16:11:48 -2185.580270 0.0016 MDMin: 171 16:11:48 -2185.580270 0.0014 MDMin: 172 16:11:48 -2185.580270 0.0015 MDMin: 173 16:11:49 -2185.580270 0.0013 MDMin: 174 16:11:49 -2185.580270 0.0016 MDMin: 175 16:11:49 -2185.580271 0.0014 MDMin: 176 16:11:50 -2185.580271 0.0016 MDMin: 177 16:11:50 -2185.580271 0.0013 MDMin: 178 16:11:50 -2185.580271 0.0016 MDMin: 179 16:11:50 -2185.580271 0.0010 MDMin: 180 16:11:51 -2185.580271 0.0015 MDMin: 181 16:11:51 -2185.580271 0.0012 MDMin: 182 16:11:51 -2185.580271 0.0010 MDMin: 183 16:11:51 -2185.580271 0.0018 MDMin: 184 16:11:51 -2185.580272 0.0015 MDMin: 185 16:11:52 -2185.580272 0.0015 MDMin: 186 16:11:52 -2185.580272 0.0013 MDMin: 187 16:11:52 -2185.580272 0.0016 MDMin: 188 16:11:52 -2185.580272 0.0014 MDMin: 189 16:11:52 -2185.580272 0.0015 MDMin: 190 16:11:52 -2185.580273 0.0013 MDMin: 191 16:11:53 -2185.580273 0.0016 MDMin: 192 16:11:53 -2185.580273 0.0014 MDMin: 193 16:11:53 -2185.580273 0.0015 MDMin: 194 16:11:53 -2185.580273 0.0013 MDMin: 195 16:11:53 -2185.580273 0.0016 MDMin: 196 16:11:53 -2185.580274 0.0014 MDMin: 197 16:11:54 -2185.580274 0.0016 MDMin: 198 16:11:54 -2185.580274 0.0013 MDMin: 199 16:11:54 -2185.580274 0.0016 MDMin: 200 16:11:54 -2185.580274 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2185.576243 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7577808065871068 Migration Energy: 1.0348520867360094 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:11:56 -3781.333999 1.4933 MDMin: 1 16:11:56 -3781.513931 1.1038 MDMin: 2 16:11:56 -3781.763944 0.3178 MDMin: 3 16:11:57 -3781.859840 0.1157 MDMin: 4 16:11:57 -3781.878795 0.1604 MDMin: 5 16:11:57 -3781.885905 0.0536 MDMin: 6 16:11:57 -3781.890747 0.0496 MDMin: 7 16:11:58 -3781.894750 0.0720 MDMin: 8 16:11:58 -3781.896465 0.0798 MDMin: 9 16:11:58 -3781.897151 0.0313 MDMin: 10 16:11:58 -3781.898333 0.0330 MDMin: 11 16:11:59 -3781.899539 0.0464 MDMin: 12 16:11:59 -3781.900293 0.0565 MDMin: 13 16:11:59 -3781.900653 0.0218 MDMin: 14 16:11:59 -3781.901177 0.0267 MDMin: 15 16:12:00 -3781.901765 0.0390 MDMin: 16 16:12:00 -3781.902184 0.0532 MDMin: 17 16:12:00 -3781.902391 0.0159 MDMin: 18 16:12:00 -3781.902692 0.0119 MDMin: 19 16:12:01 -3781.903070 0.0210 MDMin: 20 16:12:01 -3781.903393 0.0336 MDMin: 21 16:12:01 -3781.903539 0.0106 MDMin: 22 16:12:01 -3781.903712 0.0078 MDMin: 23 16:12:01 -3781.903943 0.0095 MDMin: 24 16:12:02 -3781.904176 0.0183 MDMin: 25 16:12:02 -3781.904309 0.0112 MDMin: 26 16:12:02 -3781.904396 0.0062 MDMin: 27 16:12:02 -3781.904536 0.0061 MDMin: 28 16:12:03 -3781.904715 0.0070 MDMin: 29 16:12:03 -3781.904883 0.0128 MDMin: 30 16:12:03 -3781.904943 0.0048 MDMin: 31 16:12:04 -3781.905013 0.0047 MDMin: 32 16:12:04 -3781.905114 0.0043 MDMin: 33 16:12:04 -3781.905233 0.0070 MDMin: 34 16:12:04 -3781.905298 0.0076 MDMin: 35 16:12:05 -3781.905331 0.0036 MDMin: 36 16:12:05 -3781.905392 0.0033 MDMin: 37 16:12:05 -3781.905480 0.0031 MDMin: 38 16:12:05 -3781.905590 0.0038 MDMin: 39 16:12:06 -3781.905683 0.0069 MDMin: 40 16:12:06 -3781.905715 0.0034 MDMin: 41 16:12:06 -3781.905727 0.0026 MDMin: 42 16:12:06 -3781.905758 0.0022 MDMin: 43 16:12:06 -3781.905800 0.0025 MDMin: 44 16:12:07 -3781.905840 0.0048 MDMin: 45 16:12:07 -3781.905860 0.0039 MDMin: 46 16:12:07 -3781.905870 0.0019 MDMin: 47 16:12:07 -3781.905892 0.0023 MDMin: 48 16:12:08 -3781.905920 0.0024 MDMin: 49 16:12:08 -3781.905955 0.0069 MDMin: 50 16:12:08 -3781.905970 0.0095 MDMin: 51 16:12:08 -3781.905974 0.0036 MDMin: 52 16:12:08 -3781.905988 0.0044 MDMin: 53 16:12:09 -3781.905998 0.0046 MDMin: 54 16:12:09 -3781.906008 0.0036 MDMin: 55 16:12:09 -3781.906017 0.0038 MDMin: 56 16:12:09 -3781.906027 0.0036 MDMin: 57 16:12:09 -3781.906036 0.0037 MDMin: 58 16:12:10 -3781.906043 0.0027 MDMin: 59 16:12:10 -3781.906051 0.0025 MDMin: 60 16:12:10 -3781.906058 0.0026 MDMin: 61 16:12:10 -3781.906065 0.0024 MDMin: 62 16:12:11 -3781.906070 0.0020 MDMin: 63 16:12:11 -3781.906077 0.0016 MDMin: 64 16:12:11 -3781.906082 0.0021 MDMin: 65 16:12:11 -3781.906088 0.0016 MDMin: 66 16:12:11 -3781.906092 0.0018 MDMin: 67 16:12:12 -3781.906097 0.0017 MDMin: 68 16:12:12 -3781.906101 0.0018 MDMin: 69 16:12:12 -3781.906106 0.0017 MDMin: 70 16:12:12 -3781.906110 0.0017 MDMin: 71 16:12:12 -3781.906114 0.0017 MDMin: 72 16:12:13 -3781.906117 0.0017 MDMin: 73 16:12:13 -3781.906121 0.0017 MDMin: 74 16:12:13 -3781.906125 0.0017 MDMin: 75 16:12:13 -3781.906127 0.0016 MDMin: 76 16:12:13 -3781.906130 0.0017 MDMin: 77 16:12:14 -3781.906133 0.0017 MDMin: 78 16:12:14 -3781.906136 0.0017 MDMin: 79 16:12:14 -3781.906138 0.0016 MDMin: 80 16:12:14 -3781.906141 0.0016 MDMin: 81 16:12:15 -3781.906143 0.0017 MDMin: 82 16:12:15 -3781.906145 0.0017 MDMin: 83 16:12:15 -3781.906147 0.0016 MDMin: 84 16:12:15 -3781.906149 0.0016 MDMin: 85 16:12:15 -3781.906151 0.0016 MDMin: 86 16:12:16 -3781.906152 0.0017 MDMin: 87 16:12:16 -3781.906154 0.0016 MDMin: 88 16:12:16 -3781.906156 0.0016 MDMin: 89 16:12:16 -3781.906157 0.0016 MDMin: 90 16:12:16 -3781.906158 0.0016 MDMin: 91 16:12:17 -3781.906160 0.0016 MDMin: 92 16:12:17 -3781.906161 0.0016 MDMin: 93 16:12:17 -3781.906163 0.0016 MDMin: 94 16:12:17 -3781.906163 0.0016 MDMin: 95 16:12:17 -3781.906165 0.0016 MDMin: 96 16:12:18 -3781.906166 0.0016 MDMin: 97 16:12:18 -3781.906167 0.0016 MDMin: 98 16:12:18 -3781.906168 0.0016 MDMin: 99 16:12:18 -3781.906169 0.0010 Optimization terminated successfully. Current function value: 3781.902144 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7577692522354482 Migration Energy: 1.0341550276548332 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0363949645263801, 1.7578987016527208] [5, 1.0348520867360094, 1.7577808065871068] [6, 1.0341550276548332, 1.7577692522354482] [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: [1.0363949645263801, 1.0348520867360094] Fitting Results: (array([1.03323333, 0.20234463]), 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: [1.0348520867360094, 1.0341550276548332] Fitting Results: (array([1.03319753, 0.20681973]), 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: [1.0363949645263801, 1.0348520867360094, 1.0341550276548332] Fitting Results: (array([1.03321758, 0.20348264]), array([6.9466826e-11]), 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: [1.7578987016527208, 1.7577808065871068] Fitting Results: (array([1.75765711, 0.01546165]), 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: [1.7577808065871068, 1.7577692522354482] Fitting Results: (array([1.75775338, 0.00342821]), 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: [1.7578987016527208, 1.7577808065871068, 1.7577692522354482] Fitting Results: (array([1.75769945, 0.01240157]), array([5.02286233e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0331975289169544, 2.0055209944525032e-05] Vacancy Formation Energy: [1.7577533808732804, 5.392797617931322e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.0331975289169544 "source-unit" "eV" "source-std-uncert-value" 2.0055209944525032e-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" 3.5181212425231942 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181212425231942 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181212425231942 "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" 1.7577533808732804 "source-unit" "eV" "source-std-uncert-value" 5.392797617931322e-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" 3.5181212425231942 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181212425231942 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181212425231942 "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" -17.54203507826282 "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" 3.5181212425231942 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5181212425231942 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5181212425231942 "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" ] } } ]