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_Ni__MO_832600236922_004 fcc [3.5181210860600003] 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 02:42:31 -1114.944715 1.4927 MDMin: 1 02:42:31 -1115.124549 1.1035 MDMin: 2 02:42:31 -1115.374471 0.3177 MDMin: 3 02:42:31 -1115.470327 0.1156 MDMin: 4 02:42:31 -1115.489109 0.1606 MDMin: 5 02:42:32 -1115.496072 0.0550 MDMin: 6 02:42:32 -1115.500950 0.0477 MDMin: 7 02:42:32 -1115.505068 0.0727 MDMin: 8 02:42:32 -1115.506918 0.0870 MDMin: 9 02:42:32 -1115.507582 0.0351 MDMin: 10 02:42:32 -1115.508745 0.0336 MDMin: 11 02:42:33 -1115.509908 0.0432 MDMin: 12 02:42:33 -1115.510662 0.0574 MDMin: 13 02:42:33 -1115.511015 0.0242 MDMin: 14 02:42:33 -1115.511484 0.0288 MDMin: 15 02:42:33 -1115.511990 0.0402 MDMin: 16 02:42:33 -1115.512330 0.0458 MDMin: 17 02:42:34 -1115.512495 0.0123 MDMin: 18 02:42:34 -1115.512738 0.0107 MDMin: 19 02:42:34 -1115.513038 0.0157 MDMin: 20 02:42:34 -1115.513272 0.0282 MDMin: 21 02:42:34 -1115.513354 0.0077 MDMin: 22 02:42:34 -1115.513485 0.0066 MDMin: 23 02:42:35 -1115.513677 0.0074 MDMin: 24 02:42:35 -1115.513847 0.0157 MDMin: 25 02:42:35 -1115.513906 0.0080 MDMin: 26 02:42:35 -1115.513933 0.0048 MDMin: 27 02:42:35 -1115.513997 0.0043 MDMin: 28 02:42:35 -1115.514077 0.0045 MDMin: 29 02:42:36 -1115.514165 0.0082 MDMin: 30 02:42:36 -1115.514190 0.0067 MDMin: 31 02:42:36 -1115.514199 0.0036 MDMin: 32 02:42:36 -1115.514222 0.0032 MDMin: 33 02:42:36 -1115.514250 0.0039 MDMin: 34 02:42:36 -1115.514268 0.0039 MDMin: 35 02:42:37 -1115.514281 0.0027 MDMin: 36 02:42:37 -1115.514295 0.0028 MDMin: 37 02:42:37 -1115.514310 0.0027 MDMin: 38 02:42:37 -1115.514325 0.0031 MDMin: 39 02:42:37 -1115.514332 0.0027 MDMin: 40 02:42:37 -1115.514339 0.0021 MDMin: 41 02:42:37 -1115.514349 0.0025 MDMin: 42 02:42:38 -1115.514357 0.0023 MDMin: 43 02:42:38 -1115.514363 0.0017 MDMin: 44 02:42:38 -1115.514368 0.0023 MDMin: 45 02:42:38 -1115.514373 0.0020 MDMin: 46 02:42:38 -1115.514380 0.0023 MDMin: 47 02:42:38 -1115.514384 0.0019 MDMin: 48 02:42:39 -1115.514387 0.0015 MDMin: 49 02:42:39 -1115.514390 0.0022 MDMin: 50 02:42:39 -1115.514394 0.0021 MDMin: 51 02:42:39 -1115.514399 0.0012 MDMin: 52 02:42:39 -1115.514400 0.0021 MDMin: 53 02:42:39 -1115.514403 0.0015 MDMin: 54 02:42:40 -1115.514405 0.0020 MDMin: 55 02:42:40 -1115.514409 0.0019 MDMin: 56 02:42:40 -1115.514411 0.0017 MDMin: 57 02:42:40 -1115.514412 0.0016 MDMin: 58 02:42:40 -1115.514414 0.0018 MDMin: 59 02:42:40 -1115.514416 0.0018 MDMin: 60 02:42:41 -1115.514418 0.0018 MDMin: 61 02:42:41 -1115.514420 0.0016 MDMin: 62 02:42:41 -1115.514421 0.0016 MDMin: 63 02:42:41 -1115.514422 0.0016 MDMin: 64 02:42:41 -1115.514424 0.0017 MDMin: 65 02:42:41 -1115.514425 0.0016 MDMin: 66 02:42:41 -1115.514427 0.0016 MDMin: 67 02:42:42 -1115.514428 0.0016 MDMin: 68 02:42:42 -1115.514429 0.0016 MDMin: 69 02:42:42 -1115.514430 0.0015 MDMin: 70 02:42:42 -1115.514431 0.0015 MDMin: 71 02:42:42 -1115.514432 0.0015 MDMin: 72 02:42:42 -1115.514433 0.0015 MDMin: 73 02:42:43 -1115.514434 0.0015 MDMin: 74 02:42:43 -1115.514434 0.0015 MDMin: 75 02:42:43 -1115.514435 0.0014 MDMin: 76 02:42:43 -1115.514436 0.0014 MDMin: 77 02:42:43 -1115.514437 0.0014 MDMin: 78 02:42:43 -1115.514437 0.0014 MDMin: 79 02:42:44 -1115.514438 0.0014 MDMin: 80 02:42:44 -1115.514438 0.0014 MDMin: 81 02:42:44 -1115.514439 0.0014 MDMin: 82 02:42:44 -1115.514439 0.0014 MDMin: 83 02:42:44 -1115.514440 0.0014 MDMin: 84 02:42:44 -1115.514440 0.0014 MDMin: 85 02:42:45 -1115.514441 0.0014 MDMin: 86 02:42:45 -1115.514441 0.0014 MDMin: 87 02:42:45 -1115.514442 0.0014 MDMin: 88 02:42:45 -1115.514442 0.0014 MDMin: 89 02:42:45 -1115.514443 0.0013 MDMin: 90 02:42:45 -1115.514443 0.0013 MDMin: 91 02:42:46 -1115.514444 0.0013 MDMin: 92 02:42:46 -1115.514444 0.0013 MDMin: 93 02:42:46 -1115.514444 0.0013 MDMin: 94 02:42:46 -1115.514445 0.0013 MDMin: 95 02:42:46 -1115.514445 0.0011 MDMin: 96 02:42:46 -1115.514446 0.0018 MDMin: 97 02:42:46 -1115.514446 0.0015 MDMin: 98 02:42:46 -1115.514447 0.0015 MDMin: 99 02:42:46 -1115.514447 0.0011 MDMin: 100 02:42:47 -1115.514448 0.0015 MDMin: 101 02:42:47 -1115.514448 0.0012 MDMin: 102 02:42:47 -1115.514448 0.0014 MDMin: 103 02:42:47 -1115.514449 0.0013 MDMin: 104 02:42:47 -1115.514449 0.0013 MDMin: 105 02:42:48 -1115.514449 0.0013 MDMin: 106 02:42:48 -1115.514449 0.0013 MDMin: 107 02:42:48 -1115.514450 0.0013 MDMin: 108 02:42:48 -1115.514450 0.0013 MDMin: 109 02:42:48 -1115.514450 0.0013 MDMin: 110 02:42:48 -1115.514451 0.0013 MDMin: 111 02:42:48 -1115.514451 0.0013 MDMin: 112 02:42:48 -1115.514451 0.0013 MDMin: 113 02:42:49 -1115.514451 0.0013 MDMin: 114 02:42:49 -1115.514452 0.0013 MDMin: 115 02:42:49 -1115.514452 0.0013 MDMin: 116 02:42:49 -1115.514452 0.0013 MDMin: 117 02:42:50 -1115.514452 0.0013 MDMin: 118 02:42:50 -1115.514453 0.0013 MDMin: 119 02:42:50 -1115.514453 0.0013 MDMin: 120 02:42:50 -1115.514453 0.0013 MDMin: 121 02:42:50 -1115.514453 0.0013 MDMin: 122 02:42:51 -1115.514454 0.0013 MDMin: 123 02:42:51 -1115.514454 0.0013 MDMin: 124 02:42:51 -1115.514454 0.0013 MDMin: 125 02:42:51 -1115.514454 0.0013 MDMin: 126 02:42:51 -1115.514455 0.0013 MDMin: 127 02:42:52 -1115.514455 0.0011 MDMin: 128 02:42:52 -1115.514455 0.0017 MDMin: 129 02:42:52 -1115.514455 0.0015 MDMin: 130 02:42:52 -1115.514456 0.0015 MDMin: 131 02:42:52 -1115.514457 0.0011 MDMin: 132 02:42:52 -1115.514457 0.0014 MDMin: 133 02:42:52 -1115.514457 0.0012 MDMin: 134 02:42:52 -1115.514457 0.0013 MDMin: 135 02:42:52 -1115.514457 0.0013 MDMin: 136 02:42:53 -1115.514458 0.0013 MDMin: 137 02:42:53 -1115.514458 0.0013 MDMin: 138 02:42:53 -1115.514458 0.0012 MDMin: 139 02:42:53 -1115.514458 0.0013 MDMin: 140 02:42:53 -1115.514458 0.0013 MDMin: 141 02:42:53 -1115.514459 0.0013 MDMin: 142 02:42:54 -1115.514459 0.0013 MDMin: 143 02:42:54 -1115.514459 0.0013 MDMin: 144 02:42:54 -1115.514459 0.0013 MDMin: 145 02:42:54 -1115.514459 0.0013 MDMin: 146 02:42:54 -1115.514460 0.0013 MDMin: 147 02:42:54 -1115.514460 0.0013 MDMin: 148 02:42:55 -1115.514460 0.0013 MDMin: 149 02:42:55 -1115.514460 0.0013 MDMin: 150 02:42:55 -1115.514460 0.0013 MDMin: 151 02:42:55 -1115.514460 0.0013 MDMin: 152 02:42:55 -1115.514461 0.0013 MDMin: 153 02:42:55 -1115.514461 0.0013 MDMin: 154 02:42:56 -1115.514461 0.0013 MDMin: 155 02:42:56 -1115.514461 0.0013 MDMin: 156 02:42:56 -1115.514461 0.0013 MDMin: 157 02:42:56 -1115.514462 0.0011 MDMin: 158 02:42:56 -1115.514462 0.0017 MDMin: 159 02:42:56 -1115.514462 0.0015 MDMin: 160 02:42:57 -1115.514463 0.0015 MDMin: 161 02:42:57 -1115.514463 0.0011 MDMin: 162 02:42:57 -1115.514463 0.0014 MDMin: 163 02:42:57 -1115.514463 0.0012 MDMin: 164 02:42:57 -1115.514463 0.0013 MDMin: 165 02:42:57 -1115.514464 0.0013 MDMin: 166 02:42:58 -1115.514464 0.0012 MDMin: 167 02:42:58 -1115.514464 0.0013 MDMin: 168 02:42:58 -1115.514464 0.0012 MDMin: 169 02:42:58 -1115.514464 0.0013 MDMin: 170 02:42:58 -1115.514464 0.0013 MDMin: 171 02:42:58 -1115.514464 0.0013 MDMin: 172 02:42:59 -1115.514465 0.0013 MDMin: 173 02:42:59 -1115.514465 0.0013 MDMin: 174 02:42:59 -1115.514465 0.0013 MDMin: 175 02:42:59 -1115.514465 0.0013 MDMin: 176 02:42:59 -1115.514465 0.0013 MDMin: 177 02:43:00 -1115.514465 0.0013 MDMin: 178 02:43:00 -1115.514465 0.0013 MDMin: 179 02:43:00 -1115.514466 0.0013 MDMin: 180 02:43:00 -1115.514466 0.0013 MDMin: 181 02:43:00 -1115.514466 0.0013 MDMin: 182 02:43:00 -1115.514466 0.0013 MDMin: 183 02:43:01 -1115.514466 0.0013 MDMin: 184 02:43:01 -1115.514466 0.0013 MDMin: 185 02:43:01 -1115.514466 0.0011 MDMin: 186 02:43:01 -1115.514467 0.0017 MDMin: 187 02:43:01 -1115.514467 0.0015 MDMin: 188 02:43:01 -1115.514467 0.0015 MDMin: 189 02:43:01 -1115.514468 0.0011 MDMin: 190 02:43:01 -1115.514468 0.0014 MDMin: 191 02:43:02 -1115.514468 0.0012 MDMin: 192 02:43:02 -1115.514468 0.0013 MDMin: 193 02:43:02 -1115.514468 0.0013 MDMin: 194 02:43:02 -1115.514468 0.0013 MDMin: 195 02:43:02 -1115.514468 0.0013 MDMin: 196 02:43:02 -1115.514468 0.0012 MDMin: 197 02:43:02 -1115.514469 0.0013 MDMin: 198 02:43:02 -1115.514469 0.0013 MDMin: 199 02:43:03 -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: 1.75789720781 Migration Energy: 1.03640007146 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 02:43:07 -2185.008891 1.4930 MDMin: 1 02:43:08 -2185.188779 1.1036 MDMin: 2 02:43:08 -2185.438751 0.3178 MDMin: 3 02:43:08 -2185.534608 0.1157 MDMin: 4 02:43:08 -2185.553533 0.1602 MDMin: 5 02:43:09 -2185.560635 0.0537 MDMin: 6 02:43:09 -2185.565465 0.0495 MDMin: 7 02:43:09 -2185.569466 0.0723 MDMin: 8 02:43:09 -2185.571216 0.0803 MDMin: 9 02:43:09 -2185.571899 0.0317 MDMin: 10 02:43:10 -2185.573062 0.0332 MDMin: 11 02:43:10 -2185.574250 0.0464 MDMin: 12 02:43:10 -2185.575048 0.0578 MDMin: 13 02:43:10 -2185.575413 0.0226 MDMin: 14 02:43:11 -2185.575930 0.0277 MDMin: 15 02:43:11 -2185.576503 0.0406 MDMin: 16 02:43:11 -2185.576929 0.0538 MDMin: 17 02:43:11 -2185.577133 0.0156 MDMin: 18 02:43:12 -2185.577426 0.0118 MDMin: 19 02:43:12 -2185.577787 0.0202 MDMin: 20 02:43:12 -2185.578100 0.0330 MDMin: 21 02:43:12 -2185.578232 0.0098 MDMin: 22 02:43:13 -2185.578400 0.0077 MDMin: 23 02:43:13 -2185.578620 0.0095 MDMin: 24 02:43:14 -2185.578842 0.0190 MDMin: 25 02:43:14 -2185.578946 0.0092 MDMin: 26 02:43:14 -2185.579025 0.0059 MDMin: 27 02:43:14 -2185.579146 0.0062 MDMin: 28 02:43:15 -2185.579306 0.0078 MDMin: 29 02:43:15 -2185.579419 0.0114 MDMin: 30 02:43:15 -2185.579461 0.0044 MDMin: 31 02:43:15 -2185.579531 0.0042 MDMin: 32 02:43:15 -2185.579639 0.0038 MDMin: 33 02:43:16 -2185.579752 0.0052 MDMin: 34 02:43:16 -2185.579816 0.0116 MDMin: 35 02:43:16 -2185.579828 0.0042 MDMin: 36 02:43:17 -2185.579866 0.0046 MDMin: 37 02:43:17 -2185.579884 0.0028 MDMin: 38 02:43:17 -2185.579915 0.0028 MDMin: 39 02:43:17 -2185.579957 0.0028 MDMin: 40 02:43:18 -2185.580005 0.0041 MDMin: 41 02:43:18 -2185.580022 0.0037 MDMin: 42 02:43:18 -2185.580028 0.0026 MDMin: 43 02:43:18 -2185.580044 0.0022 MDMin: 44 02:43:19 -2185.580065 0.0023 MDMin: 45 02:43:19 -2185.580078 0.0027 MDMin: 46 02:43:19 -2185.580088 0.0018 MDMin: 47 02:43:19 -2185.580098 0.0024 MDMin: 48 02:43:20 -2185.580111 0.0021 MDMin: 49 02:43:20 -2185.580124 0.0023 MDMin: 50 02:43:20 -2185.580131 0.0018 MDMin: 51 02:43:20 -2185.580138 0.0014 MDMin: 52 02:43:21 -2185.580145 0.0023 MDMin: 53 02:43:21 -2185.580155 0.0020 MDMin: 54 02:43:21 -2185.580162 0.0019 MDMin: 55 02:43:21 -2185.580165 0.0017 MDMin: 56 02:43:21 -2185.580171 0.0020 MDMin: 57 02:43:22 -2185.580177 0.0021 MDMin: 58 02:43:22 -2185.580185 0.0021 MDMin: 59 02:43:22 -2185.580187 0.0015 MDMin: 60 02:43:23 -2185.580191 0.0019 MDMin: 61 02:43:23 -2185.580195 0.0019 MDMin: 62 02:43:24 -2185.580200 0.0021 MDMin: 63 02:43:24 -2185.580203 0.0017 MDMin: 64 02:43:24 -2185.580206 0.0013 MDMin: 65 02:43:25 -2185.580208 0.0020 MDMin: 66 02:43:25 -2185.580212 0.0019 MDMin: 67 02:43:25 -2185.580215 0.0020 MDMin: 68 02:43:25 -2185.580217 0.0014 MDMin: 69 02:43:26 -2185.580219 0.0017 MDMin: 70 02:43:26 -2185.580221 0.0017 MDMin: 71 02:43:26 -2185.580223 0.0018 MDMin: 72 02:43:26 -2185.580225 0.0016 MDMin: 73 02:43:27 -2185.580226 0.0016 MDMin: 74 02:43:27 -2185.580227 0.0016 MDMin: 75 02:43:27 -2185.580229 0.0017 MDMin: 76 02:43:27 -2185.580230 0.0017 MDMin: 77 02:43:27 -2185.580232 0.0016 MDMin: 78 02:43:28 -2185.580233 0.0016 MDMin: 79 02:43:28 -2185.580234 0.0016 MDMin: 80 02:43:28 -2185.580235 0.0016 MDMin: 81 02:43:28 -2185.580237 0.0016 MDMin: 82 02:43:29 -2185.580237 0.0016 MDMin: 83 02:43:29 -2185.580239 0.0016 MDMin: 84 02:43:29 -2185.580239 0.0016 MDMin: 85 02:43:29 -2185.580241 0.0016 MDMin: 86 02:43:30 -2185.580241 0.0016 MDMin: 87 02:43:30 -2185.580243 0.0010 Optimization terminated successfully. Current function value: 2185.576219 Iterations: 15 Function evaluations: 30 Formation Energy: 1.75777817456 Migration Energy: 1.03487891944 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 02:43:36 -3781.334092 1.4930 MDMin: 1 02:43:36 -3781.513984 1.1036 MDMin: 2 02:43:37 -3781.763964 0.3178 MDMin: 3 02:43:37 -3781.859844 0.1157 MDMin: 4 02:43:38 -3781.878796 0.1604 MDMin: 5 02:43:38 -3781.885910 0.0536 MDMin: 6 02:43:39 -3781.890746 0.0496 MDMin: 7 02:43:39 -3781.894750 0.0720 MDMin: 8 02:43:39 -3781.896497 0.0798 MDMin: 9 02:43:40 -3781.897180 0.0314 MDMin: 10 02:43:40 -3781.898339 0.0330 MDMin: 11 02:43:41 -3781.899519 0.0464 MDMin: 12 02:43:41 -3781.900303 0.0565 MDMin: 13 02:43:41 -3781.900663 0.0218 MDMin: 14 02:43:42 -3781.901177 0.0267 MDMin: 15 02:43:42 -3781.901754 0.0390 MDMin: 16 02:43:43 -3781.902187 0.0532 MDMin: 17 02:43:43 -3781.902394 0.0160 MDMin: 18 02:43:43 -3781.902690 0.0120 MDMin: 19 02:43:44 -3781.903062 0.0211 MDMin: 20 02:43:44 -3781.903394 0.0336 MDMin: 21 02:43:45 -3781.903540 0.0108 MDMin: 22 02:43:45 -3781.903709 0.0078 MDMin: 23 02:43:45 -3781.903936 0.0096 MDMin: 24 02:43:46 -3781.904178 0.0184 MDMin: 25 02:43:46 -3781.904309 0.0115 MDMin: 26 02:43:47 -3781.904392 0.0062 MDMin: 27 02:43:47 -3781.904534 0.0061 MDMin: 28 02:43:47 -3781.904711 0.0072 MDMin: 29 02:43:48 -3781.904878 0.0127 MDMin: 30 02:43:48 -3781.904937 0.0048 MDMin: 31 02:43:49 -3781.905010 0.0047 MDMin: 32 02:43:49 -3781.905111 0.0043 MDMin: 33 02:43:50 -3781.905229 0.0071 MDMin: 34 02:43:50 -3781.905294 0.0074 MDMin: 35 02:43:51 -3781.905325 0.0036 MDMin: 36 02:43:51 -3781.905388 0.0034 MDMin: 37 02:43:51 -3781.905475 0.0031 MDMin: 38 02:43:52 -3781.905586 0.0031 MDMin: 39 02:43:52 -3781.905672 0.0070 MDMin: 40 02:43:53 -3781.905691 0.0026 MDMin: 41 02:43:53 -3781.905730 0.0024 MDMin: 42 02:43:54 -3781.905779 0.0028 MDMin: 43 02:43:54 -3781.905819 0.0056 MDMin: 44 02:43:55 -3781.905832 0.0020 MDMin: 45 02:43:55 -3781.905855 0.0022 MDMin: 46 02:43:55 -3781.905884 0.0033 MDMin: 47 02:43:56 -3781.905917 0.0078 MDMin: 48 02:43:56 -3781.905932 0.0055 MDMin: 49 02:43:57 -3781.905940 0.0016 MDMin: 50 02:43:57 -3781.905955 0.0023 MDMin: 51 02:43:58 -3781.905977 0.0023 MDMin: 52 02:43:58 -3781.906001 0.0060 MDMin: 53 02:43:59 -3781.906013 0.0052 MDMin: 54 02:43:59 -3781.906017 0.0017 MDMin: 55 02:44:00 -3781.906027 0.0022 MDMin: 56 02:44:00 -3781.906040 0.0030 MDMin: 57 02:44:00 -3781.906051 0.0037 MDMin: 58 02:44:01 -3781.906056 0.0018 MDMin: 59 02:44:01 -3781.906063 0.0019 MDMin: 60 02:44:02 -3781.906071 0.0020 MDMin: 61 02:44:02 -3781.906080 0.0022 MDMin: 62 02:44:03 -3781.906086 0.0018 MDMin: 63 02:44:03 -3781.906090 0.0017 MDMin: 64 02:44:03 -3781.906094 0.0018 MDMin: 65 02:44:04 -3781.906102 0.0020 MDMin: 66 02:44:04 -3781.906107 0.0028 MDMin: 67 02:44:05 -3781.906110 0.0014 MDMin: 68 02:44:05 -3781.906113 0.0019 MDMin: 69 02:44:05 -3781.906118 0.0018 MDMin: 70 02:44:06 -3781.906122 0.0028 MDMin: 71 02:44:06 -3781.906125 0.0017 MDMin: 72 02:44:07 -3781.906127 0.0017 MDMin: 73 02:44:07 -3781.906130 0.0017 MDMin: 74 02:44:07 -3781.906134 0.0018 MDMin: 75 02:44:08 -3781.906136 0.0016 MDMin: 76 02:44:08 -3781.906138 0.0015 MDMin: 77 02:44:09 -3781.906140 0.0017 MDMin: 78 02:44:09 -3781.906143 0.0018 MDMin: 79 02:44:10 -3781.906145 0.0017 MDMin: 80 02:44:10 -3781.906147 0.0012 MDMin: 81 02:44:10 -3781.906149 0.0018 MDMin: 82 02:44:11 -3781.906151 0.0016 MDMin: 83 02:44:11 -3781.906152 0.0017 MDMin: 84 02:44:12 -3781.906154 0.0016 MDMin: 85 02:44:12 -3781.906156 0.0016 MDMin: 86 02:44:13 -3781.906157 0.0016 MDMin: 87 02:44:13 -3781.906159 0.0017 MDMin: 88 02:44:13 -3781.906160 0.0016 MDMin: 89 02:44:14 -3781.906161 0.0016 MDMin: 90 02:44:14 -3781.906163 0.0016 MDMin: 91 02:44:15 -3781.906164 0.0016 MDMin: 92 02:44:15 -3781.906165 0.0016 MDMin: 93 02:44:15 -3781.906166 0.0016 MDMin: 94 02:44:16 -3781.906168 0.0016 MDMin: 95 02:44:16 -3781.906168 0.0016 MDMin: 96 02:44:17 -3781.906170 0.0016 MDMin: 97 02:44:17 -3781.906171 0.0016 MDMin: 98 02:44:17 -3781.906172 0.0016 MDMin: 99 02:44:18 -3781.906172 0.0015 MDMin: 100 02:44:18 -3781.906173 0.0015 MDMin: 101 02:44:18 -3781.906174 0.0015 MDMin: 102 02:44:19 -3781.906175 0.0015 MDMin: 103 02:44:19 -3781.906175 0.0015 MDMin: 104 02:44:19 -3781.906176 0.0015 MDMin: 105 02:44:20 -3781.906177 0.0015 MDMin: 106 02:44:20 -3781.906177 0.0015 MDMin: 107 02:44:20 -3781.906178 0.0015 MDMin: 108 02:44:21 -3781.906179 0.0015 MDMin: 109 02:44:21 -3781.906179 0.0015 MDMin: 110 02:44:21 -3781.906180 0.0015 MDMin: 111 02:44:22 -3781.906180 0.0015 MDMin: 112 02:44:22 -3781.906181 0.0015 MDMin: 113 02:44:22 -3781.906181 0.0015 MDMin: 114 02:44:23 -3781.906182 0.0015 MDMin: 115 02:44:23 -3781.906182 0.0015 MDMin: 116 02:44:23 -3781.906183 0.0015 MDMin: 117 02:44:24 -3781.906183 0.0014 MDMin: 118 02:44:24 -3781.906183 0.0014 MDMin: 119 02:44:24 -3781.906184 0.0014 MDMin: 120 02:44:25 -3781.906184 0.0014 MDMin: 121 02:44:25 -3781.906184 0.0014 MDMin: 122 02:44:25 -3781.906185 0.0014 MDMin: 123 02:44:26 -3781.906185 0.0014 MDMin: 124 02:44:26 -3781.906185 0.0010 MDMin: 125 02:44:27 -3781.906185 0.0019 MDMin: 126 02:44:27 -3781.906186 0.0013 MDMin: 127 02:44:27 -3781.906186 0.0018 MDMin: 128 02:44:28 -3781.906187 0.0014 MDMin: 129 02:44:28 -3781.906187 0.0017 MDMin: 130 02:44:28 -3781.906188 0.0014 MDMin: 131 02:44:29 -3781.906188 0.0016 MDMin: 132 02:44:29 -3781.906188 0.0014 MDMin: 133 02:44:30 -3781.906188 0.0016 MDMin: 134 02:44:30 -3781.906189 0.0014 MDMin: 135 02:44:30 -3781.906189 0.0016 MDMin: 136 02:44:31 -3781.906189 0.0014 MDMin: 137 02:44:31 -3781.906189 0.0016 MDMin: 138 02:44:31 -3781.906190 0.0014 MDMin: 139 02:44:32 -3781.906190 0.0016 MDMin: 140 02:44:32 -3781.906190 0.0014 MDMin: 141 02:44:32 -3781.906190 0.0015 MDMin: 142 02:44:33 -3781.906190 0.0014 MDMin: 143 02:44:33 -3781.906191 0.0015 MDMin: 144 02:44:33 -3781.906191 0.0014 MDMin: 145 02:44:34 -3781.906191 0.0015 MDMin: 146 02:44:34 -3781.906191 0.0014 MDMin: 147 02:44:34 -3781.906191 0.0015 MDMin: 148 02:44:35 -3781.906192 0.0014 MDMin: 149 02:44:35 -3781.906192 0.0015 MDMin: 150 02:44:35 -3781.906192 0.0014 MDMin: 151 02:44:36 -3781.906192 0.0015 MDMin: 152 02:44:36 -3781.906192 0.0014 MDMin: 153 02:44:36 -3781.906192 0.0015 MDMin: 154 02:44:37 -3781.906193 0.0014 MDMin: 155 02:44:37 -3781.906193 0.0015 MDMin: 156 02:44:38 -3781.906193 0.0014 MDMin: 157 02:44:38 -3781.906193 0.0015 MDMin: 158 02:44:38 -3781.906193 0.0010 MDMin: 159 02:44:39 -3781.906193 0.0015 MDMin: 160 02:44:39 -3781.906193 0.0012 MDMin: 161 02:44:40 -3781.906193 0.0013 MDMin: 162 02:44:40 -3781.906194 0.0013 MDMin: 163 02:44:40 -3781.906194 0.0013 MDMin: 164 02:44:41 -3781.906194 0.0013 MDMin: 165 02:44:41 -3781.906194 0.0013 MDMin: 166 02:44:42 -3781.906194 0.0013 MDMin: 167 02:44:42 -3781.906194 0.0011 MDMin: 168 02:44:42 -3781.906194 0.0017 MDMin: 169 02:44:43 -3781.906194 0.0015 MDMin: 170 02:44:43 -3781.906194 0.0015 MDMin: 171 02:44:44 -3781.906195 0.0011 MDMin: 172 02:44:44 -3781.906195 0.0014 MDMin: 173 02:44:45 -3781.906195 0.0012 MDMin: 174 02:44:45 -3781.906195 0.0013 MDMin: 175 02:44:46 -3781.906195 0.0013 MDMin: 176 02:44:46 -3781.906195 0.0012 MDMin: 177 02:44:47 -3781.906195 0.0013 MDMin: 178 02:44:47 -3781.906195 0.0012 MDMin: 179 02:44:47 -3781.906195 0.0013 MDMin: 180 02:44:48 -3781.906195 0.0013 MDMin: 181 02:44:48 -3781.906195 0.0013 MDMin: 182 02:44:49 -3781.906195 0.0013 MDMin: 183 02:44:49 -3781.906195 0.0013 MDMin: 184 02:44:49 -3781.906195 0.0013 MDMin: 185 02:44:50 -3781.906195 0.0013 MDMin: 186 02:44:50 -3781.906195 0.0013 MDMin: 187 02:44:50 -3781.906196 0.0011 MDMin: 188 02:44:51 -3781.906195 0.0017 MDMin: 189 02:44:51 -3781.906196 0.0015 MDMin: 190 02:44:52 -3781.906196 0.0015 MDMin: 191 02:44:52 -3781.906196 0.0011 MDMin: 192 02:44:52 -3781.906196 0.0014 MDMin: 193 02:44:53 -3781.906196 0.0012 MDMin: 194 02:44:53 -3781.906196 0.0013 MDMin: 195 02:44:53 -3781.906196 0.0013 MDMin: 196 02:44:54 -3781.906196 0.0012 MDMin: 197 02:44:54 -3781.906196 0.0013 MDMin: 198 02:44:54 -3781.906196 0.0012 MDMin: 199 02:44:55 -3781.906196 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3781.902165 Iterations: 15 Function evaluations: 30 Formation Energy: 1.75776366865 Migration Energy: 1.03413915787 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0364000714630492, 1.757897207810629] [5, 1.0348789194440542, 1.7577781745585526] [6, 1.0341391578722323, 1.7577636686523874] [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: [1.0364000714630492, 1.0348789194440542] Fitting Results: (array([1.03328296, 0.19949535]), 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: [1.0348789194440542, 1.0341391578722323] Fitting Results: (array([1.033123 , 0.2194897]), 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: [1.0364000714630492, 1.0348789194440542, 1.0341391578722323] Fitting Results: (array([1.03321261, 0.20457987]), array([1.38671346e-09]), 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: [1.757897207810629, 1.7577781745585526] Fitting Results: (array([1.75765329, 0.01561092]), 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: [1.7577781745585526, 1.7577636686523874] Fitting Results: (array([1.75774374, 0.00430395]), 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: [1.757897207810629, 1.7577781745585526, 1.7577636686523874] Fitting Results: (array([1.75769307, 0.01273558]), array([4.43470229e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0331230018669828, 8.996034874197729e-05] Vacancy Formation Energy: [1.757743742957106, 5.0986314642105674e-05] FIRE Uncertainty: 5.64987431062e-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" 1.0331230018669828 "source-unit" "eV" "source-std-uncert-value" 8.996034874197729e-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" 3.5181210860600003 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181210860600003 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181210860600003 "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" 1.757743742957106 "source-unit" "eV" "source-std-uncert-value" 5.0986314642105674e-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" 3.5181210860600003 "source-unit" "angstrom" } "host-b" { "source-value" 3.5181210860600003 "source-unit" "angstrom" } "host-c" { "source-value" 3.5181210860600003 "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" -17.542035078291704 "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" 3.5181210860600003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5181210860600003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5181210860600003 "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" ] } } ]