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 Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ni__MO_381861218831_001 fcc [3.52264244854] 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 23:00:31 -1074.779747 3.9134 MDMin: 1 23:00:31 -1075.738212 1.7931 MDMin: 2 23:00:32 -1076.192488 0.8595 MDMin: 3 23:00:32 -1076.300137 0.3514 MDMin: 4 23:00:32 -1076.365633 0.4653 MDMin: 5 23:00:33 -1076.394687 0.1448 MDMin: 6 23:00:33 -1076.418622 0.1034 MDMin: 7 23:00:34 -1076.437434 0.1011 MDMin: 8 23:00:34 -1076.442212 0.1286 MDMin: 9 23:00:34 -1076.449720 0.0669 MDMin: 10 23:00:35 -1076.455276 0.0826 MDMin: 11 23:00:35 -1076.459273 0.0751 MDMin: 12 23:00:36 -1076.462539 0.0469 MDMin: 13 23:00:36 -1076.465815 0.0518 MDMin: 14 23:00:36 -1076.468886 0.0651 MDMin: 15 23:00:37 -1076.471281 0.0553 MDMin: 16 23:00:37 -1076.473366 0.0397 MDMin: 17 23:00:37 -1076.475503 0.0452 MDMin: 18 23:00:38 -1076.477718 0.0801 MDMin: 19 23:00:38 -1076.479199 0.0738 MDMin: 20 23:00:38 -1076.480101 0.0360 MDMin: 21 23:00:39 -1076.481520 0.0441 MDMin: 22 23:00:39 -1076.483143 0.1035 MDMin: 23 23:00:39 -1076.483977 0.0889 MDMin: 24 23:00:40 -1076.484476 0.0286 MDMin: 25 23:00:40 -1076.485567 0.0289 MDMin: 26 23:00:41 -1076.487018 0.0709 MDMin: 27 23:00:41 -1076.487794 0.0826 MDMin: 28 23:00:41 -1076.488095 0.0242 MDMin: 29 23:00:42 -1076.488952 0.0221 MDMin: 30 23:00:42 -1076.490158 0.0335 MDMin: 31 23:00:43 -1076.490946 0.1110 MDMin: 32 23:00:43 -1076.491149 0.0192 MDMin: 33 23:00:43 -1076.491569 0.0178 MDMin: 34 23:00:44 -1076.492200 0.0214 MDMin: 35 23:00:44 -1076.492639 0.0516 MDMin: 36 23:00:44 -1076.492789 0.0157 MDMin: 37 23:00:45 -1076.493076 0.0152 MDMin: 38 23:00:45 -1076.493506 0.0188 MDMin: 39 23:00:46 -1076.493812 0.0426 MDMin: 40 23:00:46 -1076.493918 0.0129 MDMin: 41 23:00:46 -1076.494115 0.0127 MDMin: 42 23:00:47 -1076.494411 0.0164 MDMin: 43 23:00:47 -1076.494620 0.0339 MDMin: 44 23:00:47 -1076.494694 0.0106 MDMin: 45 23:00:48 -1076.494832 0.0106 MDMin: 46 23:00:48 -1076.495035 0.0136 MDMin: 47 23:00:48 -1076.495171 0.0223 MDMin: 48 23:00:49 -1076.495221 0.0090 MDMin: 49 23:00:49 -1076.495321 0.0089 MDMin: 50 23:00:49 -1076.495464 0.0137 MDMin: 51 23:00:50 -1076.495553 0.0206 MDMin: 52 23:00:50 -1076.495587 0.0076 MDMin: 53 23:00:50 -1076.495663 0.0072 MDMin: 54 23:00:51 -1076.495775 0.0109 MDMin: 55 23:00:51 -1076.495850 0.0213 MDMin: 56 23:00:51 -1076.495874 0.0063 MDMin: 57 23:00:52 -1076.495921 0.0059 MDMin: 58 23:00:52 -1076.495994 0.0085 MDMin: 59 23:00:53 -1076.496048 0.0166 MDMin: 60 23:00:53 -1076.496065 0.0055 MDMin: 61 23:00:54 -1076.496093 0.0050 MDMin: 62 23:00:54 -1076.496138 0.0067 MDMin: 63 23:00:54 -1076.496175 0.0122 MDMin: 64 23:00:55 -1076.496189 0.0050 MDMin: 65 23:00:55 -1076.496206 0.0042 MDMin: 66 23:00:56 -1076.496236 0.0049 MDMin: 67 23:00:56 -1076.496265 0.0093 MDMin: 68 23:00:56 -1076.496278 0.0054 MDMin: 69 23:00:57 -1076.496287 0.0034 MDMin: 70 23:00:57 -1076.496309 0.0038 MDMin: 71 23:00:57 -1076.496338 0.0061 MDMin: 72 23:00:58 -1076.496353 0.0091 MDMin: 73 23:00:58 -1076.496358 0.0031 MDMin: 74 23:00:58 -1076.496376 0.0027 MDMin: 75 23:00:59 -1076.496400 0.0043 MDMin: 76 23:00:59 -1076.496415 0.0091 MDMin: 77 23:00:59 -1076.496419 0.0025 MDMin: 78 23:01:00 -1076.496431 0.0024 MDMin: 79 23:01:00 -1076.496449 0.0021 MDMin: 80 23:01:00 -1076.496468 0.0066 MDMin: 81 23:01:01 -1076.496472 0.0042 MDMin: 82 23:01:01 -1076.496475 0.0018 MDMin: 83 23:01:02 -1076.496483 0.0019 MDMin: 84 23:01:02 -1076.496494 0.0021 MDMin: 85 23:01:02 -1076.496503 0.0057 MDMin: 86 23:01:03 -1076.496506 0.0015 MDMin: 87 23:01:03 -1076.496510 0.0016 MDMin: 88 23:01:03 -1076.496517 0.0015 MDMin: 89 23:01:04 -1076.496523 0.0036 MDMin: 90 23:01:04 -1076.496525 0.0014 MDMin: 91 23:01:04 -1076.496527 0.0013 MDMin: 92 23:01:05 -1076.496532 0.0012 MDMin: 93 23:01:05 -1076.496539 0.0018 MDMin: 94 23:01:05 -1076.496543 0.0032 MDMin: 95 23:01:06 -1076.496545 0.0011 MDMin: 96 23:01:06 -1076.496549 0.0011 MDMin: 97 23:01:06 -1076.496556 0.0011 MDMin: 98 23:01:07 -1076.496561 0.0030 MDMin: 99 23:01:07 -1076.496563 0.0010 Optimization terminated successfully. Current function value: 1076.490464 Iterations: 15 Function evaluations: 30 Formation Energy: 3.88480316485 Migration Energy: 0.976911784247 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:01:15 -2109.484354 3.9181 MDMin: 1 23:01:16 -2110.444606 1.7930 MDMin: 2 23:01:17 -2110.898693 0.8614 MDMin: 3 23:01:17 -2111.006427 0.3521 MDMin: 4 23:01:18 -2111.071597 0.4661 MDMin: 5 23:01:19 -2111.100666 0.1469 MDMin: 6 23:01:19 -2111.124128 0.1034 MDMin: 7 23:01:20 -2111.140983 0.0926 MDMin: 8 23:01:20 -2111.145922 0.1110 MDMin: 9 23:01:21 -2111.151579 0.0576 MDMin: 10 23:01:22 -2111.156336 0.0620 MDMin: 11 23:01:22 -2111.159762 0.0644 MDMin: 12 23:01:23 -2111.162737 0.0464 MDMin: 13 23:01:23 -2111.165382 0.0485 MDMin: 14 23:01:24 -2111.168076 0.0542 MDMin: 15 23:01:25 -2111.170204 0.0547 MDMin: 16 23:01:25 -2111.172161 0.0389 MDMin: 17 23:01:26 -2111.173931 0.0405 MDMin: 18 23:01:27 -2111.175848 0.0562 MDMin: 19 23:01:27 -2111.177268 0.0604 MDMin: 20 23:01:28 -2111.178239 0.0319 MDMin: 21 23:01:28 -2111.179480 0.0405 MDMin: 22 23:01:29 -2111.180871 0.0502 MDMin: 23 23:01:30 -2111.181817 0.0531 MDMin: 24 23:01:31 -2111.182513 0.0317 MDMin: 25 23:01:32 -2111.183516 0.0286 MDMin: 26 23:01:32 -2111.184651 0.0545 MDMin: 27 23:01:33 -2111.185400 0.0343 MDMin: 28 23:01:34 -2111.185946 0.0235 MDMin: 29 23:01:34 -2111.186769 0.0261 MDMin: 30 23:01:35 -2111.187703 0.0385 MDMin: 31 23:01:36 -2111.188288 0.0365 MDMin: 32 23:01:36 -2111.188698 0.0213 MDMin: 33 23:01:37 -2111.189360 0.0215 MDMin: 34 23:01:38 -2111.190127 0.0557 MDMin: 35 23:01:38 -2111.190588 0.0332 MDMin: 36 23:01:39 -2111.190899 0.0198 MDMin: 37 23:01:40 -2111.191456 0.0211 MDMin: 38 23:01:41 -2111.192149 0.0426 MDMin: 39 23:01:42 -2111.192549 0.0370 MDMin: 40 23:01:42 -2111.192774 0.0181 MDMin: 41 23:01:43 -2111.193252 0.0166 MDMin: 42 23:01:44 -2111.193922 0.0293 MDMin: 43 23:01:44 -2111.194329 0.0452 MDMin: 44 23:01:45 -2111.194486 0.0156 MDMin: 45 23:01:45 -2111.194878 0.0147 MDMin: 46 23:01:46 -2111.195464 0.0231 MDMin: 47 23:01:47 -2111.195895 0.0543 MDMin: 48 23:01:47 -2111.196021 0.0131 MDMin: 49 23:01:48 -2111.196218 0.0131 MDMin: 50 23:01:49 -2111.196556 0.0190 MDMin: 51 23:01:49 -2111.196863 0.0353 MDMin: 52 23:01:50 -2111.196985 0.0169 MDMin: 53 23:01:51 -2111.197097 0.0117 MDMin: 54 23:01:52 -2111.197330 0.0114 MDMin: 55 23:01:52 -2111.197624 0.0265 MDMin: 56 23:01:53 -2111.197770 0.0279 MDMin: 57 23:01:53 -2111.197834 0.0102 MDMin: 58 23:01:54 -2111.198026 0.0098 MDMin: 59 23:01:55 -2111.198314 0.0121 MDMin: 60 23:01:55 -2111.198574 0.0375 MDMin: 61 23:01:56 -2111.198637 0.0134 MDMin: 62 23:01:56 -2111.198681 0.0084 MDMin: 63 23:01:57 -2111.198810 0.0081 MDMin: 64 23:01:58 -2111.199009 0.0077 MDMin: 65 23:01:58 -2111.199225 0.0250 MDMin: 66 23:01:59 -2111.199283 0.0214 MDMin: 67 23:02:00 -2111.199313 0.0068 MDMin: 68 23:02:00 -2111.199405 0.0066 MDMin: 69 23:02:01 -2111.199537 0.0115 MDMin: 70 23:02:02 -2111.199627 0.0252 MDMin: 71 23:02:03 -2111.199652 0.0057 MDMin: 72 23:02:03 -2111.199708 0.0056 MDMin: 73 23:02:04 -2111.199797 0.0075 MDMin: 74 23:02:05 -2111.199873 0.0208 MDMin: 75 23:02:05 -2111.199896 0.0057 MDMin: 76 23:02:06 -2111.199918 0.0049 MDMin: 77 23:02:07 -2111.199968 0.0051 MDMin: 78 23:02:07 -2111.200036 0.0108 MDMin: 79 23:02:08 -2111.200073 0.0158 MDMin: 80 23:02:09 -2111.200086 0.0044 MDMin: 81 23:02:09 -2111.200126 0.0041 MDMin: 82 23:02:10 -2111.200182 0.0080 MDMin: 83 23:02:11 -2111.200215 0.0159 MDMin: 84 23:02:11 -2111.200225 0.0037 MDMin: 85 23:02:12 -2111.200256 0.0038 MDMin: 86 23:02:13 -2111.200301 0.0061 MDMin: 87 23:02:13 -2111.200331 0.0137 MDMin: 88 23:02:14 -2111.200339 0.0033 MDMin: 89 23:02:15 -2111.200359 0.0033 MDMin: 90 23:02:15 -2111.200391 0.0037 MDMin: 91 23:02:16 -2111.200423 0.0116 MDMin: 92 23:02:17 -2111.200431 0.0061 MDMin: 93 23:02:17 -2111.200437 0.0028 MDMin: 94 23:02:18 -2111.200453 0.0029 MDMin: 95 23:02:18 -2111.200477 0.0036 MDMin: 96 23:02:19 -2111.200499 0.0107 MDMin: 97 23:02:20 -2111.200505 0.0033 MDMin: 98 23:02:20 -2111.200509 0.0025 MDMin: 99 23:02:21 -2111.200521 0.0024 MDMin: 100 23:02:22 -2111.200540 0.0023 MDMin: 101 23:02:22 -2111.200564 0.0029 MDMin: 102 23:02:23 -2111.200581 0.0123 MDMin: 103 23:02:24 -2111.200584 0.0020 MDMin: 104 23:02:24 -2111.200592 0.0020 MDMin: 105 23:02:25 -2111.200603 0.0029 MDMin: 106 23:02:26 -2111.200612 0.0070 MDMin: 107 23:02:27 -2111.200614 0.0018 MDMin: 108 23:02:27 -2111.200620 0.0017 MDMin: 109 23:02:28 -2111.200629 0.0023 MDMin: 110 23:02:29 -2111.200636 0.0046 MDMin: 111 23:02:30 -2111.200638 0.0017 MDMin: 112 23:02:31 -2111.200642 0.0015 MDMin: 113 23:02:31 -2111.200649 0.0018 MDMin: 114 23:02:32 -2111.200655 0.0034 MDMin: 115 23:02:32 -2111.200657 0.0016 MDMin: 116 23:02:33 -2111.200661 0.0014 MDMin: 117 23:02:34 -2111.200666 0.0016 MDMin: 118 23:02:34 -2111.200670 0.0025 MDMin: 119 23:02:35 -2111.200672 0.0014 MDMin: 120 23:02:36 -2111.200675 0.0013 MDMin: 121 23:02:37 -2111.200679 0.0016 MDMin: 122 23:02:37 -2111.200683 0.0023 MDMin: 123 23:02:38 -2111.200684 0.0012 MDMin: 124 23:02:39 -2111.200687 0.0012 MDMin: 125 23:02:39 -2111.200691 0.0017 MDMin: 126 23:02:40 -2111.200694 0.0023 MDMin: 127 23:02:40 -2111.200695 0.0011 MDMin: 128 23:02:41 -2111.200698 0.0012 MDMin: 129 23:02:42 -2111.200702 0.0016 MDMin: 130 23:02:42 -2111.200704 0.0022 MDMin: 131 23:02:43 -2111.200706 0.0010 MDMin: 132 23:02:44 -2111.200708 0.0011 MDMin: 133 23:02:44 -2111.200711 0.0015 MDMin: 134 23:02:45 -2111.200714 0.0022 MDMin: 135 23:02:46 -2111.200715 0.0010 Optimization terminated successfully. Current function value: 2111.194551 Iterations: 15 Function evaluations: 30 Formation Energy: 3.88290758843 Migration Energy: 0.980335206029 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:02:59 -3653.061004 3.9201 MDMin: 1 23:03:00 -3654.022027 1.7928 MDMin: 2 23:03:00 -3654.476073 0.8620 MDMin: 3 23:03:01 -3654.583883 0.3522 MDMin: 4 23:03:03 -3654.649037 0.4665 MDMin: 5 23:03:04 -3654.678030 0.1477 MDMin: 6 23:03:05 -3654.701508 0.1033 MDMin: 7 23:03:06 -3654.718406 0.0907 MDMin: 8 23:03:07 -3654.723304 0.1092 MDMin: 9 23:03:08 -3654.728847 0.0585 MDMin: 10 23:03:09 -3654.733441 0.0604 MDMin: 11 23:03:10 -3654.736691 0.0633 MDMin: 12 23:03:12 -3654.739447 0.0451 MDMin: 13 23:03:13 -3654.741919 0.0482 MDMin: 14 23:03:14 -3654.744365 0.0536 MDMin: 15 23:03:16 -3654.746270 0.0518 MDMin: 16 23:03:17 -3654.747958 0.0375 MDMin: 17 23:03:18 -3654.749559 0.0389 MDMin: 18 23:03:19 -3654.751267 0.0525 MDMin: 19 23:03:20 -3654.752473 0.0520 MDMin: 20 23:03:22 -3654.753284 0.0290 MDMin: 21 23:03:23 -3654.754386 0.0382 MDMin: 22 23:03:24 -3654.755601 0.0605 MDMin: 23 23:03:25 -3654.756367 0.0595 MDMin: 24 23:03:27 -3654.756930 0.0271 MDMin: 25 23:03:28 -3654.757810 0.0272 MDMin: 26 23:03:29 -3654.758811 0.0577 MDMin: 27 23:03:31 -3654.759431 0.0398 MDMin: 28 23:03:33 -3654.759873 0.0220 MDMin: 29 23:03:34 -3654.760624 0.0232 MDMin: 30 23:03:36 -3654.761529 0.0557 MDMin: 31 23:03:37 -3654.762071 0.0438 MDMin: 32 23:03:38 -3654.762412 0.0197 MDMin: 33 23:03:39 -3654.763065 0.0204 MDMin: 34 23:03:41 -3654.763935 0.0419 MDMin: 35 23:03:42 -3654.764458 0.0484 MDMin: 36 23:03:43 -3654.764710 0.0169 MDMin: 37 23:03:44 -3654.765277 0.0169 MDMin: 38 23:03:46 -3654.766100 0.0182 MDMin: 39 23:03:47 -3654.766627 0.0541 MDMin: 40 23:03:48 -3654.766819 0.0147 MDMin: 41 23:03:49 -3654.767216 0.0144 MDMin: 42 23:03:51 -3654.767782 0.0259 MDMin: 43 23:03:52 -3654.768139 0.0378 MDMin: 44 23:03:54 -3654.768305 0.0139 MDMin: 45 23:03:56 -3654.768649 0.0133 MDMin: 46 23:03:57 -3654.769160 0.0185 MDMin: 47 23:03:59 -3654.769504 0.0352 MDMin: 48 23:04:00 -3654.769644 0.0128 MDMin: 49 23:04:01 -3654.769919 0.0121 MDMin: 50 23:04:03 -3654.770341 0.0148 MDMin: 51 23:04:05 -3654.770647 0.0338 MDMin: 52 23:04:06 -3654.770770 0.0118 MDMin: 53 23:04:08 -3654.770979 0.0111 MDMin: 54 23:04:09 -3654.771305 0.0127 MDMin: 55 23:04:10 -3654.771558 0.0284 MDMin: 56 23:04:12 -3654.771669 0.0109 MDMin: 57 23:04:13 -3654.771832 0.0101 MDMin: 58 23:04:15 -3654.772086 0.0111 MDMin: 59 23:04:16 -3654.772297 0.0235 MDMin: 60 23:04:18 -3654.772399 0.0102 MDMin: 61 23:04:19 -3654.772528 0.0093 MDMin: 62 23:04:20 -3654.772730 0.0101 MDMin: 63 23:04:21 -3654.772911 0.0196 MDMin: 64 23:04:22 -3654.773005 0.0096 MDMin: 65 23:04:24 -3654.773108 0.0086 MDMin: 66 23:04:25 -3654.773272 0.0092 MDMin: 67 23:04:27 -3654.773432 0.0163 MDMin: 68 23:04:28 -3654.773519 0.0090 MDMin: 69 23:04:30 -3654.773599 0.0080 MDMin: 70 23:04:31 -3654.773736 0.0084 MDMin: 71 23:04:32 -3654.773885 0.0132 MDMin: 72 23:04:34 -3654.773967 0.0084 MDMin: 73 23:04:35 -3654.774027 0.0074 MDMin: 74 23:04:36 -3654.774144 0.0075 MDMin: 75 23:04:38 -3654.774294 0.0100 MDMin: 76 23:04:39 -3654.774378 0.0084 MDMin: 77 23:04:40 -3654.774421 0.0069 MDMin: 78 23:04:42 -3654.774525 0.0068 MDMin: 79 23:04:43 -3654.774685 0.0064 MDMin: 80 23:04:45 -3654.774809 0.0145 MDMin: 81 23:04:46 -3654.774847 0.0061 MDMin: 82 23:04:47 -3654.774897 0.0061 MDMin: 83 23:04:48 -3654.774993 0.0058 MDMin: 84 23:04:49 -3654.775098 0.0100 MDMin: 85 23:04:50 -3654.775143 0.0069 MDMin: 86 23:04:51 -3654.775170 0.0056 MDMin: 87 23:04:53 -3654.775245 0.0054 MDMin: 88 23:04:54 -3654.775365 0.0052 MDMin: 89 23:04:55 -3654.775518 0.0053 MDMin: 90 23:04:56 -3654.775619 0.0245 MDMin: 91 23:04:57 -3654.775638 0.0046 MDMin: 92 23:04:58 -3654.775692 0.0045 MDMin: 93 23:04:59 -3654.775776 0.0043 MDMin: 94 23:05:01 -3654.775887 0.0044 MDMin: 95 23:05:02 -3654.775986 0.0220 MDMin: 96 23:05:03 -3654.776003 0.0042 MDMin: 97 23:05:04 -3654.776015 0.0037 MDMin: 98 23:05:06 -3654.776051 0.0036 MDMin: 99 23:05:07 -3654.776108 0.0035 MDMin: 100 23:05:08 -3654.776165 0.0077 MDMin: 101 23:05:09 -3654.776181 0.0045 MDMin: 102 23:05:10 -3654.776190 0.0032 MDMin: 103 23:05:11 -3654.776219 0.0032 MDMin: 104 23:05:13 -3654.776262 0.0032 MDMin: 105 23:05:13 -3654.776296 0.0070 MDMin: 106 23:05:14 -3654.776306 0.0029 MDMin: 107 23:05:15 -3654.776320 0.0029 MDMin: 108 23:05:16 -3654.776345 0.0029 MDMin: 109 23:05:17 -3654.776368 0.0055 MDMin: 110 23:05:18 -3654.776378 0.0028 MDMin: 111 23:05:19 -3654.776388 0.0027 MDMin: 112 23:05:21 -3654.776406 0.0028 MDMin: 113 23:05:22 -3654.776428 0.0041 MDMin: 114 23:05:22 -3654.776440 0.0038 MDMin: 115 23:05:23 -3654.776446 0.0024 MDMin: 116 23:05:25 -3654.776462 0.0026 MDMin: 117 23:05:25 -3654.776487 0.0030 MDMin: 118 23:05:27 -3654.776506 0.0071 MDMin: 119 23:05:28 -3654.776512 0.0022 MDMin: 120 23:05:28 -3654.776521 0.0024 MDMin: 121 23:05:29 -3654.776537 0.0023 MDMin: 122 23:05:30 -3654.776552 0.0045 MDMin: 123 23:05:31 -3654.776558 0.0020 MDMin: 124 23:05:32 -3654.776563 0.0022 MDMin: 125 23:05:33 -3654.776575 0.0020 MDMin: 126 23:05:34 -3654.776589 0.0038 MDMin: 127 23:05:35 -3654.776596 0.0039 MDMin: 128 23:05:36 -3654.776600 0.0020 MDMin: 129 23:05:37 -3654.776610 0.0020 MDMin: 130 23:05:38 -3654.776626 0.0019 MDMin: 131 23:05:39 -3654.776640 0.0056 MDMin: 132 23:05:40 -3654.776644 0.0020 MDMin: 133 23:05:41 -3654.776647 0.0018 MDMin: 134 23:05:41 -3654.776655 0.0018 MDMin: 135 23:05:43 -3654.776669 0.0017 MDMin: 136 23:05:44 -3654.776684 0.0044 MDMin: 137 23:05:45 -3654.776688 0.0036 MDMin: 138 23:05:46 -3654.776690 0.0017 MDMin: 139 23:05:47 -3654.776697 0.0017 MDMin: 140 23:05:48 -3654.776708 0.0022 MDMin: 141 23:05:49 -3654.776715 0.0049 MDMin: 142 23:05:50 -3654.776718 0.0015 MDMin: 143 23:05:50 -3654.776722 0.0015 MDMin: 144 23:05:51 -3654.776730 0.0015 MDMin: 145 23:05:52 -3654.776737 0.0034 MDMin: 146 23:05:53 -3654.776739 0.0014 MDMin: 147 23:05:54 -3654.776742 0.0015 MDMin: 148 23:05:55 -3654.776747 0.0014 MDMin: 149 23:05:56 -3654.776753 0.0020 MDMin: 150 23:05:57 -3654.776757 0.0021 MDMin: 151 23:05:58 -3654.776758 0.0013 MDMin: 152 23:05:59 -3654.776763 0.0013 MDMin: 153 23:06:00 -3654.776770 0.0013 MDMin: 154 23:06:01 -3654.776777 0.0031 MDMin: 155 23:06:02 -3654.776779 0.0013 MDMin: 156 23:06:03 -3654.776780 0.0012 MDMin: 157 23:06:04 -3654.776784 0.0012 MDMin: 158 23:06:05 -3654.776790 0.0012 MDMin: 159 23:06:06 -3654.776796 0.0026 MDMin: 160 23:06:07 -3654.776798 0.0014 MDMin: 161 23:06:08 -3654.776799 0.0011 MDMin: 162 23:06:08 -3654.776802 0.0011 MDMin: 163 23:06:09 -3654.776808 0.0011 MDMin: 164 23:06:10 -3654.776812 0.0026 MDMin: 165 23:06:11 -3654.776814 0.0010 MDMin: 166 23:06:12 -3654.776815 0.0011 MDMin: 167 23:06:13 -3654.776817 0.0010 MDMin: 168 23:06:14 -3654.776822 0.0010 MDMin: 169 23:06:15 -3654.776828 0.0014 MDMin: 170 23:06:16 -3654.776831 0.0028 MDMin: 171 23:06:17 -3654.776832 0.0009 Optimization terminated successfully. Current function value: 3654.770621 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8823352041 Migration Energy: 0.982066588158 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9769117842467949, 3.88480316485402] [5, 0.9803352060289399, 3.8829075884250415] [6, 0.9820665881575223, 3.8823352041004] [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: [0.9769117842467949, 0.9803352060289399] Fitting Results: (array([ 0.98392699, -0.44897335]), 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: [0.9803352060289399, 0.9820665881575223] Fitting Results: (array([ 0.98444486, -0.51370679]), 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: [0.9769117842467949, 0.9803352060289399, 0.9820665881575223] Fitting Results: (array([ 0.98415476, -0.46543493]), array([1.4535483e-08]), 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: [3.88480316485402, 3.8829075884250415] Fitting Results: (array([3.88091879, 0.24860019]), 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: [3.8829075884250415, 3.8823352041004] Fitting Results: (array([3.88154896, 0.16982832]), 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: [3.88480316485402, 3.8829075884250415, 3.8823352041004] Fitting Results: (array([3.88119594, 0.22856866]), array([2.15235776e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9844448603121688, 0.00029072971406216935] Vacancy Formation Energy: [3.8815489618962227, 0.0003532745762880833] FIRE Uncertainty: 1.34859019454e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9844448603121688 "source-unit" "eV" "source-std-uncert-value" 0.00029072971406216935 } "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" 3.52264244854 "source-unit" "angstrom" } "host-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-c" { "source-value" 3.52264244854 "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" 3.8815489618962227 "source-unit" "eV" "source-std-uncert-value" 0.0003532745762880833 } "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" 3.52264244854 "source-unit" "angstrom" } "host-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "host-c" { "source-value" 3.52264244854 "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" -16.962387127403897 "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" 3.52264244854 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.52264244854 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.52264244854 "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" ] } } ]