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 MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001 fcc [3.521391749382019] 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 16:16:51 -1131.459093 2.1665 MDMin: 1 16:16:52 -1131.780926 1.3190 MDMin: 2 16:16:53 -1132.049171 0.3024 MDMin: 3 16:16:54 -1132.105392 0.3078 MDMin: 4 16:16:54 -1132.129627 0.1345 MDMin: 5 16:16:54 -1132.142430 0.1145 MDMin: 6 16:16:55 -1132.150265 0.1159 MDMin: 7 16:16:55 -1132.154948 0.1310 MDMin: 8 16:16:56 -1132.157419 0.0955 MDMin: 9 16:16:57 -1132.159221 0.0776 MDMin: 10 16:16:58 -1132.160760 0.0762 MDMin: 11 16:17:00 -1132.161937 0.0779 MDMin: 12 16:17:01 -1132.162862 0.0597 MDMin: 13 16:17:02 -1132.163645 0.0492 MDMin: 14 16:17:03 -1132.164332 0.0490 MDMin: 15 16:17:04 -1132.164965 0.0449 MDMin: 16 16:17:05 -1132.165481 0.0351 MDMin: 17 16:17:06 -1132.165913 0.0355 MDMin: 18 16:17:07 -1132.166270 0.0274 MDMin: 19 16:17:09 -1132.166603 0.0310 MDMin: 20 16:17:10 -1132.166868 0.0214 MDMin: 21 16:17:12 -1132.167092 0.0213 MDMin: 22 16:17:13 -1132.167285 0.0176 MDMin: 23 16:17:14 -1132.167444 0.0184 MDMin: 24 16:17:15 -1132.167579 0.0140 MDMin: 25 16:17:16 -1132.167696 0.0132 MDMin: 26 16:17:17 -1132.167798 0.0116 MDMin: 27 16:17:18 -1132.167877 0.0128 MDMin: 28 16:17:19 -1132.167946 0.0090 MDMin: 29 16:17:20 -1132.168007 0.0087 MDMin: 30 16:17:22 -1132.168061 0.0081 MDMin: 31 16:17:23 -1132.168101 0.0087 MDMin: 32 16:17:23 -1132.168137 0.0064 MDMin: 33 16:17:23 -1132.168170 0.0059 MDMin: 34 16:17:24 -1132.168197 0.0061 MDMin: 35 16:17:25 -1132.168220 0.0060 MDMin: 36 16:17:26 -1132.168238 0.0044 MDMin: 37 16:17:26 -1132.168255 0.0041 MDMin: 38 16:17:26 -1132.168269 0.0045 MDMin: 39 16:17:26 -1132.168284 0.0042 MDMin: 40 16:17:27 -1132.168294 0.0034 MDMin: 41 16:17:27 -1132.168301 0.0027 MDMin: 42 16:17:27 -1132.168314 0.0031 MDMin: 43 16:17:28 -1132.168320 0.0032 MDMin: 44 16:17:28 -1132.168326 0.0021 MDMin: 45 16:17:28 -1132.168331 0.0029 MDMin: 46 16:17:29 -1132.168338 0.0024 MDMin: 47 16:17:29 -1132.168345 0.0025 MDMin: 48 16:17:29 -1132.168347 0.0021 MDMin: 49 16:17:29 -1132.168352 0.0024 MDMin: 50 16:17:29 -1132.168356 0.0023 MDMin: 51 16:17:30 -1132.168361 0.0022 MDMin: 52 16:17:30 -1132.168363 0.0019 MDMin: 53 16:17:31 -1132.168366 0.0022 MDMin: 54 16:17:32 -1132.168369 0.0021 MDMin: 55 16:17:33 -1132.168373 0.0021 MDMin: 56 16:17:34 -1132.168376 0.0019 MDMin: 57 16:17:35 -1132.168378 0.0019 MDMin: 58 16:17:36 -1132.168380 0.0019 MDMin: 59 16:17:38 -1132.168382 0.0019 MDMin: 60 16:17:39 -1132.168385 0.0018 MDMin: 61 16:17:40 -1132.168386 0.0018 MDMin: 62 16:17:41 -1132.168388 0.0014 MDMin: 63 16:17:42 -1132.168390 0.0023 MDMin: 64 16:17:44 -1132.168393 0.0018 MDMin: 65 16:17:45 -1132.168395 0.0021 MDMin: 66 16:17:46 -1132.168397 0.0018 MDMin: 67 16:17:48 -1132.168399 0.0012 MDMin: 68 16:17:49 -1132.168401 0.0024 MDMin: 69 16:17:50 -1132.168402 0.0021 MDMin: 70 16:17:51 -1132.168406 0.0014 MDMin: 71 16:17:52 -1132.168407 0.0023 MDMin: 72 16:17:53 -1132.168409 0.0020 MDMin: 73 16:17:54 -1132.168412 0.0013 MDMin: 74 16:17:54 -1132.168414 0.0024 MDMin: 75 16:17:54 -1132.168416 0.0020 MDMin: 76 16:17:55 -1132.168418 0.0016 MDMin: 77 16:17:56 -1132.168419 0.0014 MDMin: 78 16:17:56 -1132.168420 0.0020 MDMin: 79 16:17:57 -1132.168421 0.0017 MDMin: 80 16:17:59 -1132.168422 0.0017 MDMin: 81 16:18:00 -1132.168423 0.0015 MDMin: 82 16:18:01 -1132.168425 0.0019 MDMin: 83 16:18:02 -1132.168426 0.0012 MDMin: 84 16:18:03 -1132.168426 0.0011 MDMin: 85 16:18:05 -1132.168427 0.0021 MDMin: 86 16:18:05 -1132.168428 0.0018 MDMin: 87 16:18:06 -1132.168430 0.0016 MDMin: 88 16:18:07 -1132.168430 0.0014 MDMin: 89 16:18:09 -1132.168431 0.0019 MDMin: 90 16:18:10 -1132.168432 0.0017 MDMin: 91 16:18:10 -1132.168434 0.0017 MDMin: 92 16:18:12 -1132.168434 0.0015 MDMin: 93 16:18:13 -1132.168436 0.0019 MDMin: 94 16:18:14 -1132.168437 0.0012 MDMin: 95 16:18:16 -1132.168437 0.0017 MDMin: 96 16:18:17 -1132.168438 0.0014 MDMin: 97 16:18:18 -1132.168438 0.0012 MDMin: 98 16:18:20 -1132.168439 0.0021 MDMin: 99 16:18:21 -1132.168440 0.0018 MDMin: 100 16:18:22 -1132.168441 0.0017 MDMin: 101 16:18:22 -1132.168442 0.0015 MDMin: 102 16:18:25 -1132.168443 0.0019 MDMin: 103 16:18:26 -1132.168444 0.0016 MDMin: 104 16:18:27 -1132.168445 0.0018 MDMin: 105 16:18:27 -1132.168446 0.0015 MDMin: 106 16:18:28 -1132.168447 0.0019 MDMin: 107 16:18:29 -1132.168448 0.0012 MDMin: 108 16:18:32 -1132.168448 0.0017 MDMin: 109 16:18:33 -1132.168449 0.0014 MDMin: 110 16:18:33 -1132.168449 0.0016 MDMin: 111 16:18:34 -1132.168449 0.0014 MDMin: 112 16:18:35 -1132.168450 0.0013 MDMin: 113 16:18:37 -1132.168450 0.0020 MDMin: 114 16:18:37 -1132.168451 0.0017 MDMin: 115 16:18:39 -1132.168452 0.0017 MDMin: 116 16:18:41 -1132.168453 0.0015 MDMin: 117 16:18:42 -1132.168454 0.0019 MDMin: 118 16:18:43 -1132.168455 0.0016 MDMin: 119 16:18:43 -1132.168455 0.0018 MDMin: 120 16:18:43 -1132.168456 0.0015 MDMin: 121 16:18:44 -1132.168457 0.0019 MDMin: 122 16:18:44 -1132.168458 0.0012 MDMin: 123 16:18:45 -1132.168458 0.0017 MDMin: 124 16:18:47 -1132.168459 0.0014 MDMin: 125 16:18:47 -1132.168459 0.0012 MDMin: 126 16:18:48 -1132.168459 0.0021 MDMin: 127 16:18:49 -1132.168460 0.0018 MDMin: 128 16:18:50 -1132.168461 0.0017 MDMin: 129 16:18:52 -1132.168462 0.0015 MDMin: 130 16:18:53 -1132.168463 0.0019 MDMin: 131 16:18:54 -1132.168463 0.0016 MDMin: 132 16:18:56 -1132.168464 0.0018 MDMin: 133 16:18:57 -1132.168465 0.0015 MDMin: 134 16:18:58 -1132.168466 0.0019 MDMin: 135 16:18:58 -1132.168467 0.0016 MDMin: 136 16:18:58 -1132.168467 0.0018 MDMin: 137 16:19:00 -1132.168468 0.0016 MDMin: 138 16:19:01 -1132.168469 0.0018 MDMin: 139 16:19:02 -1132.168469 0.0012 MDMin: 140 16:19:04 -1132.168470 0.0017 MDMin: 141 16:19:05 -1132.168470 0.0014 MDMin: 142 16:19:05 -1132.168470 0.0012 MDMin: 143 16:19:07 -1132.168470 0.0021 MDMin: 144 16:19:08 -1132.168471 0.0018 MDMin: 145 16:19:09 -1132.168472 0.0017 MDMin: 146 16:19:11 -1132.168473 0.0015 MDMin: 147 16:19:12 -1132.168473 0.0019 MDMin: 148 16:19:13 -1132.168474 0.0016 MDMin: 149 16:19:15 -1132.168474 0.0018 MDMin: 150 16:19:16 -1132.168475 0.0015 MDMin: 151 16:19:17 -1132.168476 0.0019 MDMin: 152 16:19:18 -1132.168477 0.0016 MDMin: 153 16:19:19 -1132.168477 0.0018 MDMin: 154 16:19:19 -1132.168477 0.0016 MDMin: 155 16:19:21 -1132.168479 0.0018 MDMin: 156 16:19:22 -1132.168479 0.0012 MDMin: 157 16:19:23 -1132.168479 0.0017 MDMin: 158 16:19:24 -1132.168479 0.0014 MDMin: 159 16:19:26 -1132.168480 0.0012 MDMin: 160 16:19:27 -1132.168480 0.0021 MDMin: 161 16:19:28 -1132.168480 0.0018 MDMin: 162 16:19:28 -1132.168481 0.0017 MDMin: 163 16:19:30 -1132.168482 0.0015 MDMin: 164 16:19:31 -1132.168482 0.0019 MDMin: 165 16:19:32 -1132.168483 0.0016 MDMin: 166 16:19:33 -1132.168483 0.0018 MDMin: 167 16:19:34 -1132.168484 0.0015 MDMin: 168 16:19:36 -1132.168484 0.0019 MDMin: 169 16:19:36 -1132.168485 0.0016 MDMin: 170 16:19:37 -1132.168485 0.0018 MDMin: 171 16:19:38 -1132.168486 0.0016 MDMin: 172 16:19:40 -1132.168487 0.0018 MDMin: 173 16:19:41 -1132.168487 0.0012 MDMin: 174 16:19:42 -1132.168487 0.0017 MDMin: 175 16:19:43 -1132.168488 0.0014 MDMin: 176 16:19:44 -1132.168488 0.0012 MDMin: 177 16:19:45 -1132.168487 0.0021 MDMin: 178 16:19:46 -1132.168488 0.0018 MDMin: 179 16:19:48 -1132.168489 0.0017 MDMin: 180 16:19:48 -1132.168490 0.0015 MDMin: 181 16:19:49 -1132.168490 0.0019 MDMin: 182 16:19:50 -1132.168490 0.0016 MDMin: 183 16:19:50 -1132.168491 0.0018 MDMin: 184 16:19:51 -1132.168491 0.0015 MDMin: 185 16:19:52 -1132.168492 0.0019 MDMin: 186 16:19:53 -1132.168492 0.0016 MDMin: 187 16:19:53 -1132.168493 0.0018 MDMin: 188 16:19:55 -1132.168493 0.0016 MDMin: 189 16:19:56 -1132.168494 0.0018 MDMin: 190 16:19:57 -1132.168494 0.0016 MDMin: 191 16:19:57 -1132.168494 0.0018 MDMin: 192 16:19:58 -1132.168495 0.0016 MDMin: 193 16:19:59 -1132.168496 0.0018 MDMin: 194 16:19:59 -1132.168496 0.0012 MDMin: 195 16:20:00 -1132.168496 0.0017 MDMin: 196 16:20:01 -1132.168496 0.0014 MDMin: 197 16:20:01 -1132.168497 0.0012 MDMin: 198 16:20:03 -1132.168496 0.0021 MDMin: 199 16:20:04 -1132.168497 0.0018 MDMin: 200 16:20:04 -1132.168498 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1132.164541 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1799380061991087 Migration Energy: 1.4055214735033132 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:20:06 -2217.257847 2.1687 MDMin: 1 16:20:07 -2217.580228 1.3197 MDMin: 2 16:20:08 -2217.848543 0.3024 MDMin: 3 16:20:09 -2217.904870 0.3075 MDMin: 4 16:20:10 -2217.929079 0.1350 MDMin: 5 16:20:12 -2217.941861 0.1145 MDMin: 6 16:20:13 -2217.949610 0.1147 MDMin: 7 16:20:14 -2217.954263 0.1292 MDMin: 8 16:20:15 -2217.956780 0.0954 MDMin: 9 16:20:17 -2217.958643 0.0780 MDMin: 10 16:20:19 -2217.960271 0.0766 MDMin: 11 16:20:20 -2217.961559 0.0795 MDMin: 12 16:20:21 -2217.962602 0.0609 MDMin: 13 16:20:23 -2217.963502 0.0513 MDMin: 14 16:20:24 -2217.964331 0.0525 MDMin: 15 16:20:26 -2217.965117 0.0493 MDMin: 16 16:20:27 -2217.965789 0.0395 MDMin: 17 16:20:28 -2217.966364 0.0418 MDMin: 18 16:20:29 -2217.966883 0.0329 MDMin: 19 16:20:29 -2217.967375 0.0383 MDMin: 20 16:20:31 -2217.967792 0.0283 MDMin: 21 16:20:32 -2217.968144 0.0292 MDMin: 22 16:20:33 -2217.968468 0.0224 MDMin: 23 16:20:34 -2217.968777 0.0262 MDMin: 24 16:20:36 -2217.969037 0.0199 MDMin: 25 16:20:37 -2217.969244 0.0198 MDMin: 26 16:20:37 -2217.969460 0.0167 MDMin: 27 16:20:38 -2217.969656 0.0196 MDMin: 28 16:20:40 -2217.969813 0.0155 MDMin: 29 16:20:41 -2217.969946 0.0151 MDMin: 30 16:20:43 -2217.970082 0.0126 MDMin: 31 16:20:44 -2217.970205 0.0152 MDMin: 32 16:20:45 -2217.970300 0.0119 MDMin: 33 16:20:47 -2217.970389 0.0113 MDMin: 34 16:20:48 -2217.970475 0.0094 MDMin: 35 16:20:49 -2217.970547 0.0118 MDMin: 36 16:20:51 -2217.970614 0.0091 MDMin: 37 16:20:52 -2217.970670 0.0084 MDMin: 38 16:20:54 -2217.970721 0.0071 MDMin: 39 16:20:54 -2217.970771 0.0089 MDMin: 40 16:20:55 -2217.970815 0.0070 MDMin: 41 16:20:57 -2217.970847 0.0062 MDMin: 42 16:20:58 -2217.970881 0.0052 MDMin: 43 16:21:00 -2217.970917 0.0065 MDMin: 44 16:21:01 -2217.970940 0.0053 MDMin: 45 16:21:02 -2217.970963 0.0044 MDMin: 46 16:21:03 -2217.970986 0.0037 MDMin: 47 16:21:05 -2217.971007 0.0048 MDMin: 48 16:21:06 -2217.971027 0.0039 MDMin: 49 16:21:07 -2217.971039 0.0031 MDMin: 50 16:21:08 -2217.971054 0.0026 MDMin: 51 16:21:09 -2217.971070 0.0034 MDMin: 52 16:21:10 -2217.971081 0.0030 MDMin: 53 16:21:11 -2217.971092 0.0024 MDMin: 54 16:21:12 -2217.971100 0.0028 MDMin: 55 16:21:14 -2217.971112 0.0027 MDMin: 56 16:21:15 -2217.971120 0.0024 MDMin: 57 16:21:17 -2217.971127 0.0021 MDMin: 58 16:21:18 -2217.971133 0.0024 MDMin: 59 16:21:20 -2217.971141 0.0023 MDMin: 60 16:21:21 -2217.971147 0.0022 MDMin: 61 16:21:21 -2217.971152 0.0020 MDMin: 62 16:21:22 -2217.971156 0.0022 MDMin: 63 16:21:24 -2217.971162 0.0022 MDMin: 64 16:21:25 -2217.971167 0.0021 MDMin: 65 16:21:26 -2217.971171 0.0019 MDMin: 66 16:21:27 -2217.971174 0.0021 MDMin: 67 16:21:28 -2217.971179 0.0021 MDMin: 68 16:21:28 -2217.971182 0.0020 MDMin: 69 16:21:29 -2217.971186 0.0015 MDMin: 70 16:21:30 -2217.971188 0.0022 MDMin: 71 16:21:30 -2217.971191 0.0017 MDMin: 72 16:21:31 -2217.971193 0.0020 MDMin: 73 16:21:31 -2217.971196 0.0018 MDMin: 74 16:21:31 -2217.971199 0.0019 MDMin: 75 16:21:32 -2217.971201 0.0018 MDMin: 76 16:21:33 -2217.971203 0.0013 MDMin: 77 16:21:34 -2217.971204 0.0022 MDMin: 78 16:21:35 -2217.971207 0.0017 MDMin: 79 16:21:37 -2217.971209 0.0019 MDMin: 80 16:21:38 -2217.971211 0.0015 MDMin: 81 16:21:39 -2217.971212 0.0021 MDMin: 82 16:21:40 -2217.971215 0.0015 MDMin: 83 16:21:41 -2217.971216 0.0018 MDMin: 84 16:21:42 -2217.971217 0.0017 MDMin: 85 16:21:43 -2217.971219 0.0018 MDMin: 86 16:21:44 -2217.971220 0.0017 MDMin: 87 16:21:45 -2217.971222 0.0017 MDMin: 88 16:21:46 -2217.971223 0.0017 MDMin: 89 16:21:47 -2217.971224 0.0013 MDMin: 90 16:21:48 -2217.971225 0.0022 MDMin: 91 16:21:49 -2217.971227 0.0017 MDMin: 92 16:21:50 -2217.971229 0.0020 MDMin: 93 16:21:51 -2217.971230 0.0018 MDMin: 94 16:21:52 -2217.971232 0.0018 MDMin: 95 16:21:53 -2217.971233 0.0013 MDMin: 96 16:21:54 -2217.971233 0.0018 MDMin: 97 16:21:55 -2217.971234 0.0014 MDMin: 98 16:21:56 -2217.971235 0.0012 MDMin: 99 16:21:56 -2217.971235 0.0021 MDMin: 100 16:21:58 -2217.971236 0.0018 MDMin: 101 16:21:58 -2217.971238 0.0018 MDMin: 102 16:21:59 -2217.971239 0.0016 MDMin: 103 16:22:00 -2217.971240 0.0019 MDMin: 104 16:22:01 -2217.971241 0.0017 MDMin: 105 16:22:01 -2217.971242 0.0018 MDMin: 106 16:22:02 -2217.971242 0.0016 MDMin: 107 16:22:03 -2217.971244 0.0018 MDMin: 108 16:22:03 -2217.971244 0.0012 MDMin: 109 16:22:04 -2217.971245 0.0018 MDMin: 110 16:22:05 -2217.971245 0.0014 MDMin: 111 16:22:06 -2217.971246 0.0016 MDMin: 112 16:22:07 -2217.971246 0.0015 MDMin: 113 16:22:08 -2217.971247 0.0013 MDMin: 114 16:22:09 -2217.971247 0.0020 MDMin: 115 16:22:10 -2217.971248 0.0017 MDMin: 116 16:22:11 -2217.971249 0.0017 MDMin: 117 16:22:13 -2217.971250 0.0015 MDMin: 118 16:22:13 -2217.971251 0.0019 MDMin: 119 16:22:14 -2217.971251 0.0016 MDMin: 120 16:22:15 -2217.971252 0.0018 MDMin: 121 16:22:16 -2217.971252 0.0016 MDMin: 122 16:22:17 -2217.971254 0.0018 MDMin: 123 16:22:17 -2217.971254 0.0012 MDMin: 124 16:22:18 -2217.971255 0.0017 MDMin: 125 16:22:19 -2217.971255 0.0014 MDMin: 126 16:22:20 -2217.971255 0.0012 MDMin: 127 16:22:21 -2217.971256 0.0020 MDMin: 128 16:22:22 -2217.971256 0.0017 MDMin: 129 16:22:23 -2217.971257 0.0017 MDMin: 130 16:22:23 -2217.971258 0.0015 MDMin: 131 16:22:24 -2217.971259 0.0019 MDMin: 132 16:22:25 -2217.971259 0.0016 MDMin: 133 16:22:26 -2217.971260 0.0017 MDMin: 134 16:22:26 -2217.971261 0.0015 MDMin: 135 16:22:27 -2217.971262 0.0018 MDMin: 136 16:22:28 -2217.971262 0.0012 MDMin: 137 16:22:29 -2217.971262 0.0017 MDMin: 138 16:22:30 -2217.971263 0.0014 MDMin: 139 16:22:31 -2217.971263 0.0016 MDMin: 140 16:22:32 -2217.971263 0.0014 MDMin: 141 16:22:33 -2217.971264 0.0013 MDMin: 142 16:22:34 -2217.971264 0.0020 MDMin: 143 16:22:35 -2217.971264 0.0017 MDMin: 144 16:22:35 -2217.971266 0.0017 MDMin: 145 16:22:36 -2217.971266 0.0015 MDMin: 146 16:22:37 -2217.971267 0.0019 MDMin: 147 16:22:38 -2217.971267 0.0016 MDMin: 148 16:22:39 -2217.971268 0.0018 MDMin: 149 16:22:39 -2217.971268 0.0015 MDMin: 150 16:22:40 -2217.971269 0.0018 MDMin: 151 16:22:41 -2217.971270 0.0016 MDMin: 152 16:22:42 -2217.971270 0.0018 MDMin: 153 16:22:42 -2217.971271 0.0016 MDMin: 154 16:22:43 -2217.971272 0.0018 MDMin: 155 16:22:44 -2217.971272 0.0012 MDMin: 156 16:22:44 -2217.971272 0.0017 MDMin: 157 16:22:45 -2217.971272 0.0014 MDMin: 158 16:22:46 -2217.971273 0.0012 MDMin: 159 16:22:47 -2217.971272 0.0021 MDMin: 160 16:22:47 -2217.971273 0.0018 MDMin: 161 16:22:48 -2217.971274 0.0017 MDMin: 162 16:22:48 -2217.971275 0.0015 MDMin: 163 16:22:48 -2217.971275 0.0019 MDMin: 164 16:22:49 -2217.971276 0.0016 MDMin: 165 16:22:50 -2217.971276 0.0018 MDMin: 166 16:22:51 -2217.971277 0.0015 MDMin: 167 16:22:52 -2217.971277 0.0018 MDMin: 168 16:22:52 -2217.971278 0.0016 MDMin: 169 16:22:52 -2217.971278 0.0018 MDMin: 170 16:22:53 -2217.971279 0.0016 MDMin: 171 16:22:54 -2217.971279 0.0018 MDMin: 172 16:22:54 -2217.971280 0.0012 MDMin: 173 16:22:55 -2217.971280 0.0017 MDMin: 174 16:22:55 -2217.971280 0.0014 MDMin: 175 16:22:56 -2217.971280 0.0016 MDMin: 176 16:22:57 -2217.971281 0.0014 MDMin: 177 16:22:58 -2217.971281 0.0013 MDMin: 178 16:22:59 -2217.971280 0.0020 MDMin: 179 16:23:00 -2217.971281 0.0017 MDMin: 180 16:23:01 -2217.971282 0.0017 MDMin: 181 16:23:02 -2217.971282 0.0015 MDMin: 182 16:23:03 -2217.971283 0.0019 MDMin: 183 16:23:03 -2217.971283 0.0016 MDMin: 184 16:23:04 -2217.971284 0.0018 MDMin: 185 16:23:04 -2217.971284 0.0015 MDMin: 186 16:23:05 -2217.971284 0.0018 MDMin: 187 16:23:06 -2217.971285 0.0016 MDMin: 188 16:23:06 -2217.971285 0.0018 MDMin: 189 16:23:07 -2217.971286 0.0016 MDMin: 190 16:23:08 -2217.971286 0.0018 MDMin: 191 16:23:09 -2217.971287 0.0016 MDMin: 192 16:23:10 -2217.971287 0.0018 MDMin: 193 16:23:11 -2217.971287 0.0016 MDMin: 194 16:23:12 -2217.971288 0.0018 MDMin: 195 16:23:13 -2217.971288 0.0012 MDMin: 196 16:23:14 -2217.971288 0.0017 MDMin: 197 16:23:16 -2217.971289 0.0014 MDMin: 198 16:23:17 -2217.971289 0.0012 MDMin: 199 16:23:18 -2217.971288 0.0021 MDMin: 200 16:23:19 -2217.971289 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2217.967347 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1797801651377995 Migration Energy: 1.4028731568373587 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:23:24 -3837.057252 2.1700 MDMin: 1 16:23:25 -3837.379949 1.3202 MDMin: 2 16:23:26 -3837.648398 0.3023 MDMin: 3 16:23:27 -3837.704733 0.3075 MDMin: 4 16:23:28 -3837.728946 0.1351 MDMin: 5 16:23:28 -3837.741736 0.1146 MDMin: 6 16:23:29 -3837.749491 0.1147 MDMin: 7 16:23:30 -3837.754135 0.1292 MDMin: 8 16:23:31 -3837.756636 0.0952 MDMin: 9 16:23:31 -3837.758480 0.0777 MDMin: 10 16:23:32 -3837.760089 0.0761 MDMin: 11 16:23:34 -3837.761361 0.0789 MDMin: 12 16:23:35 -3837.762392 0.0604 MDMin: 13 16:23:36 -3837.763285 0.0511 MDMin: 14 16:23:37 -3837.764109 0.0523 MDMin: 15 16:23:38 -3837.764896 0.0492 MDMin: 16 16:23:39 -3837.765575 0.0396 MDMin: 17 16:23:40 -3837.766162 0.0422 MDMin: 18 16:23:42 -3837.766699 0.0335 MDMin: 19 16:23:43 -3837.767214 0.0391 MDMin: 20 16:23:44 -3837.767659 0.0294 MDMin: 21 16:23:45 -3837.768042 0.0306 MDMin: 22 16:23:46 -3837.768401 0.0238 MDMin: 23 16:23:47 -3837.768750 0.0278 MDMin: 24 16:23:48 -3837.769049 0.0215 MDMin: 25 16:23:49 -3837.769299 0.0216 MDMin: 26 16:23:49 -3837.769558 0.0185 MDMin: 27 16:23:50 -3837.769800 0.0216 MDMin: 28 16:23:51 -3837.770001 0.0178 MDMin: 29 16:23:51 -3837.770179 0.0177 MDMin: 30 16:23:52 -3837.770360 0.0148 MDMin: 31 16:23:52 -3837.770526 0.0178 MDMin: 32 16:23:53 -3837.770667 0.0147 MDMin: 33 16:23:54 -3837.770798 0.0143 MDMin: 34 16:23:55 -3837.770922 0.0119 MDMin: 35 16:23:56 -3837.771037 0.0145 MDMin: 36 16:23:56 -3837.771144 0.0122 MDMin: 37 16:23:56 -3837.771235 0.0116 MDMin: 38 16:23:57 -3837.771318 0.0094 MDMin: 39 16:23:57 -3837.771408 0.0116 MDMin: 40 16:23:58 -3837.771483 0.0100 MDMin: 41 16:23:58 -3837.771545 0.0093 MDMin: 42 16:23:58 -3837.771610 0.0073 MDMin: 43 16:23:59 -3837.771671 0.0092 MDMin: 44 16:24:00 -3837.771727 0.0081 MDMin: 45 16:24:00 -3837.771774 0.0073 MDMin: 46 16:24:01 -3837.771816 0.0057 MDMin: 47 16:24:01 -3837.771865 0.0071 MDMin: 48 16:24:02 -3837.771904 0.0066 MDMin: 49 16:24:02 -3837.771938 0.0058 MDMin: 50 16:24:03 -3837.771970 0.0043 MDMin: 51 16:24:03 -3837.772003 0.0054 MDMin: 52 16:24:04 -3837.772036 0.0052 MDMin: 53 16:24:04 -3837.772058 0.0047 MDMin: 54 16:24:05 -3837.772083 0.0033 MDMin: 55 16:24:05 -3837.772106 0.0042 MDMin: 56 16:24:06 -3837.772131 0.0043 MDMin: 57 16:24:06 -3837.772149 0.0040 MDMin: 58 16:24:07 -3837.772165 0.0026 MDMin: 59 16:24:07 -3837.772183 0.0034 MDMin: 60 16:24:08 -3837.772201 0.0036 MDMin: 61 16:24:09 -3837.772216 0.0035 MDMin: 62 16:24:09 -3837.772227 0.0022 MDMin: 63 16:24:09 -3837.772241 0.0026 MDMin: 64 16:24:10 -3837.772254 0.0028 MDMin: 65 16:24:10 -3837.772267 0.0029 MDMin: 66 16:24:11 -3837.772274 0.0021 MDMin: 67 16:24:11 -3837.772284 0.0022 MDMin: 68 16:24:12 -3837.772295 0.0022 MDMin: 69 16:24:13 -3837.772305 0.0026 MDMin: 70 16:24:13 -3837.772310 0.0020 MDMin: 71 16:24:14 -3837.772318 0.0021 MDMin: 72 16:24:14 -3837.772326 0.0022 MDMin: 73 16:24:14 -3837.772334 0.0023 MDMin: 74 16:24:15 -3837.772339 0.0019 MDMin: 75 16:24:15 -3837.772343 0.0020 MDMin: 76 16:24:16 -3837.772350 0.0021 MDMin: 77 16:24:16 -3837.772355 0.0031 MDMin: 78 16:24:16 -3837.772360 0.0022 MDMin: 79 16:24:17 -3837.772363 0.0022 MDMin: 80 16:24:18 -3837.772368 0.0023 MDMin: 81 16:24:18 -3837.772372 0.0031 MDMin: 82 16:24:19 -3837.772376 0.0023 MDMin: 83 16:24:19 -3837.772379 0.0022 MDMin: 84 16:24:19 -3837.772382 0.0020 MDMin: 85 16:24:20 -3837.772386 0.0026 MDMin: 86 16:24:20 -3837.772388 0.0021 MDMin: 87 16:24:21 -3837.772392 0.0019 MDMin: 88 16:24:21 -3837.772394 0.0019 MDMin: 89 16:24:22 -3837.772397 0.0020 MDMin: 90 16:24:22 -3837.772399 0.0024 MDMin: 91 16:24:23 -3837.772402 0.0016 MDMin: 92 16:24:23 -3837.772403 0.0019 MDMin: 93 16:24:24 -3837.772406 0.0015 MDMin: 94 16:24:24 -3837.772408 0.0021 MDMin: 95 16:24:25 -3837.772411 0.0015 MDMin: 96 16:24:25 -3837.772412 0.0019 MDMin: 97 16:24:26 -3837.772414 0.0017 MDMin: 98 16:24:26 -3837.772416 0.0019 MDMin: 99 16:24:27 -3837.772418 0.0017 MDMin: 100 16:24:27 -3837.772420 0.0018 MDMin: 101 16:24:28 -3837.772422 0.0017 MDMin: 102 16:24:28 -3837.772424 0.0018 MDMin: 103 16:24:28 -3837.772425 0.0018 MDMin: 104 16:24:29 -3837.772427 0.0012 MDMin: 105 16:24:29 -3837.772427 0.0022 MDMin: 106 16:24:30 -3837.772430 0.0015 MDMin: 107 16:24:31 -3837.772431 0.0019 MDMin: 108 16:24:31 -3837.772433 0.0015 MDMin: 109 16:24:32 -3837.772434 0.0020 MDMin: 110 16:24:32 -3837.772436 0.0015 MDMin: 111 16:24:33 -3837.772436 0.0018 MDMin: 112 16:24:33 -3837.772437 0.0016 MDMin: 113 16:24:34 -3837.772438 0.0017 MDMin: 114 16:24:34 -3837.772439 0.0016 MDMin: 115 16:24:35 -3837.772440 0.0017 MDMin: 116 16:24:35 -3837.772441 0.0016 MDMin: 117 16:24:36 -3837.772442 0.0017 MDMin: 118 16:24:36 -3837.772442 0.0016 MDMin: 119 16:24:37 -3837.772443 0.0012 MDMin: 120 16:24:37 -3837.772443 0.0022 MDMin: 121 16:24:38 -3837.772445 0.0017 MDMin: 122 16:24:38 -3837.772446 0.0020 MDMin: 123 16:24:39 -3837.772447 0.0017 MDMin: 124 16:24:40 -3837.772448 0.0018 MDMin: 125 16:24:40 -3837.772449 0.0013 MDMin: 126 16:24:41 -3837.772449 0.0018 MDMin: 127 16:24:42 -3837.772450 0.0014 MDMin: 128 16:24:42 -3837.772450 0.0017 MDMin: 129 16:24:43 -3837.772451 0.0015 MDMin: 130 16:24:44 -3837.772451 0.0016 MDMin: 131 16:24:44 -3837.772452 0.0015 MDMin: 132 16:24:44 -3837.772452 0.0016 MDMin: 133 16:24:45 -3837.772452 0.0015 MDMin: 134 16:24:45 -3837.772453 0.0013 MDMin: 135 16:24:45 -3837.772453 0.0021 MDMin: 136 16:24:46 -3837.772454 0.0018 MDMin: 137 16:24:46 -3837.772455 0.0017 MDMin: 138 16:24:47 -3837.772455 0.0015 MDMin: 139 16:24:47 -3837.772455 0.0019 MDMin: 140 16:24:48 -3837.772456 0.0017 MDMin: 141 16:24:48 -3837.772457 0.0018 MDMin: 142 16:24:49 -3837.772458 0.0015 MDMin: 143 16:24:49 -3837.772458 0.0018 MDMin: 144 16:24:50 -3837.772459 0.0016 MDMin: 145 16:24:50 -3837.772459 0.0018 MDMin: 146 16:24:51 -3837.772460 0.0016 MDMin: 147 16:24:51 -3837.772460 0.0018 MDMin: 148 16:24:52 -3837.772461 0.0016 MDMin: 149 16:24:52 -3837.772461 0.0018 MDMin: 150 16:24:53 -3837.772461 0.0016 MDMin: 151 16:24:53 -3837.772462 0.0018 MDMin: 152 16:24:54 -3837.772463 0.0012 MDMin: 153 16:24:54 -3837.772463 0.0017 MDMin: 154 16:24:55 -3837.772463 0.0014 MDMin: 155 16:24:55 -3837.772464 0.0012 MDMin: 156 16:24:56 -3837.772463 0.0020 MDMin: 157 16:24:56 -3837.772464 0.0017 MDMin: 158 16:24:57 -3837.772465 0.0017 MDMin: 159 16:24:57 -3837.772465 0.0015 MDMin: 160 16:24:58 -3837.772465 0.0019 MDMin: 161 16:24:58 -3837.772466 0.0016 MDMin: 162 16:24:59 -3837.772466 0.0018 MDMin: 163 16:24:59 -3837.772467 0.0015 MDMin: 164 16:25:00 -3837.772467 0.0018 MDMin: 165 16:25:00 -3837.772468 0.0016 MDMin: 166 16:25:01 -3837.772468 0.0018 MDMin: 167 16:25:01 -3837.772469 0.0016 MDMin: 168 16:25:02 -3837.772469 0.0018 MDMin: 169 16:25:02 -3837.772470 0.0012 MDMin: 170 16:25:03 -3837.772470 0.0017 MDMin: 171 16:25:03 -3837.772470 0.0014 MDMin: 172 16:25:04 -3837.772470 0.0016 MDMin: 173 16:25:05 -3837.772470 0.0014 MDMin: 174 16:25:05 -3837.772471 0.0013 MDMin: 175 16:25:06 -3837.772470 0.0020 MDMin: 176 16:25:06 -3837.772471 0.0017 MDMin: 177 16:25:07 -3837.772472 0.0017 MDMin: 178 16:25:07 -3837.772472 0.0015 MDMin: 179 16:25:08 -3837.772472 0.0019 MDMin: 180 16:25:08 -3837.772473 0.0016 MDMin: 181 16:25:09 -3837.772473 0.0018 MDMin: 182 16:25:10 -3837.772474 0.0015 MDMin: 183 16:25:10 -3837.772474 0.0018 MDMin: 184 16:25:11 -3837.772474 0.0016 MDMin: 185 16:25:11 -3837.772474 0.0018 MDMin: 186 16:25:12 -3837.772475 0.0016 MDMin: 187 16:25:13 -3837.772475 0.0018 MDMin: 188 16:25:13 -3837.772476 0.0016 MDMin: 189 16:25:14 -3837.772476 0.0018 MDMin: 190 16:25:15 -3837.772476 0.0016 MDMin: 191 16:25:15 -3837.772477 0.0018 MDMin: 192 16:25:15 -3837.772477 0.0012 MDMin: 193 16:25:16 -3837.772477 0.0017 MDMin: 194 16:25:16 -3837.772477 0.0014 MDMin: 195 16:25:17 -3837.772478 0.0016 MDMin: 196 16:25:17 -3837.772478 0.0014 MDMin: 197 16:25:18 -3837.772478 0.0013 MDMin: 198 16:25:18 -3837.772477 0.0020 MDMin: 199 16:25:19 -3837.772478 0.0017 MDMin: 200 16:25:20 -3837.772479 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3837.768538 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1797140853009296 Migration Energy: 1.4017477799179687 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.4055214735033132, 1.1799380061991087] [5, 1.4028731568373587, 1.1797801651377995] [6, 1.4017477799179687, 1.1797140853009296] [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: [1.4055214735033132, 1.4028731568373587] Fitting Results: (array([1.4000946 , 0.34732022]), 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: [1.4028731568373587, 1.4017477799179687] Fitting Results: (array([1.40020193, 0.33390304]), 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: [1.4055214735033132, 1.4028731568373587, 1.4017477799179687] Fitting Results: (array([1.4001418 , 0.34390826]), array([6.24445296e-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: [1.1799380061991087, 1.1797801651377995] Fitting Results: (array([1.17961456, 0.02070047]), 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: [1.1797801651377995, 1.1797140853009296] Fitting Results: (array([1.17962332, 0.01960611]), 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: [1.1799380061991087, 1.1797801651377995, 1.1797140853009296] Fitting Results: (array([1.17961841, 0.02042217]), array([4.15426155e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.400201932501224, 6.0129235742723e-05] Vacancy Formation Energy: [1.1796233162942404, 4.904394565796721e-06] 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" 1.400201932501224 "source-unit" "eV" "source-std-uncert-value" 6.0129235742723e-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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" 1.1796233162942404 "source-unit" "eV" "source-std-uncert-value" 4.904394565796721e-06 } "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" 3.521391749382019 "source-unit" "angstrom" } "host-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "host-c" { "source-value" 3.521391749382019 "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" -17.80000000094557 "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" 3.521391749382019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521391749382019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521391749382019 "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" ] } } ]