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 Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_004 fcc [3.5226424932479863] 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 16:15:52 -1074.780106 3.9126 MDMin: 1 16:15:53 -1075.738309 1.7929 MDMin: 2 16:15:53 -1076.192503 0.8595 MDMin: 3 16:15:54 -1076.300138 0.3514 MDMin: 4 16:15:55 -1076.365628 0.4652 MDMin: 5 16:15:55 -1076.394684 0.1447 MDMin: 6 16:15:56 -1076.418615 0.1034 MDMin: 7 16:15:56 -1076.437423 0.1012 MDMin: 8 16:15:57 -1076.442193 0.1286 MDMin: 9 16:15:57 -1076.449711 0.0669 MDMin: 10 16:15:58 -1076.455266 0.0826 MDMin: 11 16:15:59 -1076.459263 0.0751 MDMin: 12 16:16:00 -1076.462530 0.0469 MDMin: 13 16:16:00 -1076.465808 0.0518 MDMin: 14 16:16:01 -1076.468880 0.0651 MDMin: 15 16:16:01 -1076.471275 0.0553 MDMin: 16 16:16:02 -1076.473361 0.0397 MDMin: 17 16:16:02 -1076.475499 0.0452 MDMin: 18 16:16:02 -1076.477716 0.0802 MDMin: 19 16:16:03 -1076.479197 0.0738 MDMin: 20 16:16:03 -1076.480099 0.0360 MDMin: 21 16:16:04 -1076.481519 0.0440 MDMin: 22 16:16:04 -1076.483144 0.1036 MDMin: 23 16:16:05 -1076.483978 0.0892 MDMin: 24 16:16:05 -1076.484477 0.0285 MDMin: 25 16:16:05 -1076.485568 0.0288 MDMin: 26 16:16:06 -1076.487024 0.0705 MDMin: 27 16:16:06 -1076.487804 0.0836 MDMin: 28 16:16:06 -1076.488105 0.0242 MDMin: 29 16:16:07 -1076.488962 0.0220 MDMin: 30 16:16:07 -1076.490165 0.0338 MDMin: 31 16:16:08 -1076.490942 0.1097 MDMin: 32 16:16:08 -1076.491143 0.0192 MDMin: 33 16:16:09 -1076.491576 0.0177 MDMin: 34 16:16:09 -1076.492220 0.0216 MDMin: 35 16:16:10 -1076.492662 0.0524 MDMin: 36 16:16:11 -1076.492809 0.0156 MDMin: 37 16:16:11 -1076.493105 0.0150 MDMin: 38 16:16:12 -1076.493550 0.0185 MDMin: 39 16:16:13 -1076.493869 0.0456 MDMin: 40 16:16:13 -1076.493971 0.0127 MDMin: 41 16:16:14 -1076.494164 0.0124 MDMin: 42 16:16:14 -1076.494456 0.0159 MDMin: 43 16:16:15 -1076.494668 0.0340 MDMin: 44 16:16:15 -1076.494740 0.0104 MDMin: 45 16:16:16 -1076.494867 0.0104 MDMin: 46 16:16:17 -1076.495057 0.0126 MDMin: 47 16:16:17 -1076.495187 0.0195 MDMin: 48 16:16:18 -1076.495238 0.0091 MDMin: 49 16:16:18 -1076.495330 0.0090 MDMin: 50 16:16:19 -1076.495462 0.0138 MDMin: 51 16:16:19 -1076.495547 0.0195 MDMin: 52 16:16:20 -1076.495582 0.0077 MDMin: 53 16:16:21 -1076.495654 0.0074 MDMin: 54 16:16:22 -1076.495757 0.0121 MDMin: 55 16:16:22 -1076.495822 0.0188 MDMin: 56 16:16:23 -1076.495846 0.0063 MDMin: 57 16:16:24 -1076.495900 0.0059 MDMin: 58 16:16:25 -1076.495982 0.0084 MDMin: 59 16:16:26 -1076.496041 0.0183 MDMin: 60 16:16:26 -1076.496058 0.0054 MDMin: 61 16:16:27 -1076.496087 0.0049 MDMin: 62 16:16:27 -1076.496134 0.0065 MDMin: 63 16:16:28 -1076.496173 0.0127 MDMin: 64 16:16:28 -1076.496187 0.0050 MDMin: 65 16:16:29 -1076.496203 0.0041 MDMin: 66 16:16:29 -1076.496233 0.0047 MDMin: 67 16:16:30 -1076.496265 0.0092 MDMin: 68 16:16:30 -1076.496278 0.0066 MDMin: 69 16:16:31 -1076.496286 0.0036 MDMin: 70 16:16:32 -1076.496308 0.0034 MDMin: 71 16:16:32 -1076.496341 0.0032 MDMin: 72 16:16:33 -1076.496383 0.0029 MDMin: 73 16:16:34 -1076.496419 0.0136 MDMin: 74 16:16:34 -1076.496424 0.0035 MDMin: 75 16:16:35 -1076.496427 0.0023 MDMin: 76 16:16:35 -1076.496438 0.0023 MDMin: 77 16:16:36 -1076.496454 0.0020 MDMin: 78 16:16:36 -1076.496471 0.0062 MDMin: 79 16:16:37 -1076.496475 0.0040 MDMin: 80 16:16:38 -1076.496478 0.0018 MDMin: 81 16:16:39 -1076.496485 0.0018 MDMin: 82 16:16:39 -1076.496496 0.0019 MDMin: 83 16:16:40 -1076.496504 0.0054 MDMin: 84 16:16:41 -1076.496507 0.0014 MDMin: 85 16:16:42 -1076.496510 0.0015 MDMin: 86 16:16:44 -1076.496516 0.0014 MDMin: 87 16:16:44 -1076.496522 0.0029 MDMin: 88 16:16:45 -1076.496525 0.0018 MDMin: 89 16:16:46 -1076.496526 0.0012 MDMin: 90 16:16:47 -1076.496531 0.0012 MDMin: 91 16:16:48 -1076.496538 0.0011 MDMin: 92 16:16:49 -1076.496545 0.0035 MDMin: 93 16:16:50 -1076.496546 0.0011 MDMin: 94 16:16:51 -1076.496548 0.0010 Optimization terminated successfully. Current function value: 1076.490461 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8848056059566716 Migration Energy: 0.9769126049716306 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:16:53 -2109.484450 3.9179 MDMin: 1 16:16:54 -2110.444608 1.7931 MDMin: 2 16:16:55 -2110.898724 0.8612 MDMin: 3 16:16:56 -2111.006438 0.3520 MDMin: 4 16:16:57 -2111.071603 0.4660 MDMin: 5 16:16:58 -2111.100669 0.1469 MDMin: 6 16:16:59 -2111.124127 0.1035 MDMin: 7 16:17:00 -2111.140978 0.0926 MDMin: 8 16:17:02 -2111.145912 0.1110 MDMin: 9 16:17:03 -2111.151574 0.0576 MDMin: 10 16:17:04 -2111.156329 0.0620 MDMin: 11 16:17:05 -2111.159755 0.0643 MDMin: 12 16:17:06 -2111.162730 0.0463 MDMin: 13 16:17:07 -2111.165375 0.0485 MDMin: 14 16:17:08 -2111.168070 0.0542 MDMin: 15 16:17:10 -2111.170197 0.0540 MDMin: 16 16:17:11 -2111.172156 0.0389 MDMin: 17 16:17:12 -2111.173927 0.0405 MDMin: 18 16:17:14 -2111.175844 0.0557 MDMin: 19 16:17:15 -2111.177265 0.0601 MDMin: 20 16:17:16 -2111.178235 0.0316 MDMin: 21 16:17:17 -2111.179476 0.0400 MDMin: 22 16:17:18 -2111.180868 0.0489 MDMin: 23 16:17:19 -2111.181814 0.0519 MDMin: 24 16:17:21 -2111.182509 0.0315 MDMin: 25 16:17:23 -2111.183513 0.0286 MDMin: 26 16:17:25 -2111.184648 0.0536 MDMin: 27 16:17:26 -2111.185397 0.0342 MDMin: 28 16:17:28 -2111.185942 0.0235 MDMin: 29 16:17:29 -2111.186764 0.0259 MDMin: 30 16:17:30 -2111.187697 0.0392 MDMin: 31 16:17:32 -2111.188280 0.0366 MDMin: 32 16:17:33 -2111.188689 0.0213 MDMin: 33 16:17:35 -2111.189351 0.0214 MDMin: 34 16:17:37 -2111.190119 0.0569 MDMin: 35 16:17:38 -2111.190581 0.0334 MDMin: 36 16:17:39 -2111.190891 0.0199 MDMin: 37 16:17:40 -2111.191449 0.0212 MDMin: 38 16:17:42 -2111.192144 0.0429 MDMin: 39 16:17:43 -2111.192546 0.0378 MDMin: 40 16:17:45 -2111.192770 0.0181 MDMin: 41 16:17:46 -2111.193249 0.0166 MDMin: 42 16:17:48 -2111.193923 0.0294 MDMin: 43 16:17:50 -2111.194333 0.0461 MDMin: 44 16:17:51 -2111.194491 0.0156 MDMin: 45 16:17:52 -2111.194881 0.0147 MDMin: 46 16:17:53 -2111.195465 0.0231 MDMin: 47 16:17:54 -2111.195895 0.0538 MDMin: 48 16:17:55 -2111.196020 0.0131 MDMin: 49 16:17:56 -2111.196218 0.0131 MDMin: 50 16:17:58 -2111.196556 0.0190 MDMin: 51 16:17:59 -2111.196861 0.0353 MDMin: 52 16:18:01 -2111.196983 0.0167 MDMin: 53 16:18:02 -2111.197096 0.0117 MDMin: 54 16:18:03 -2111.197329 0.0117 MDMin: 55 16:18:04 -2111.197620 0.0268 MDMin: 56 16:18:05 -2111.197762 0.0271 MDMin: 57 16:18:06 -2111.197826 0.0102 MDMin: 58 16:18:08 -2111.198018 0.0098 MDMin: 59 16:18:09 -2111.198307 0.0111 MDMin: 60 16:18:10 -2111.198584 0.0362 MDMin: 61 16:18:11 -2111.198651 0.0167 MDMin: 62 16:18:13 -2111.198694 0.0084 MDMin: 63 16:18:14 -2111.198824 0.0081 MDMin: 64 16:18:15 -2111.199020 0.0089 MDMin: 65 16:18:17 -2111.199214 0.0290 MDMin: 66 16:18:18 -2111.199262 0.0149 MDMin: 67 16:18:20 -2111.199292 0.0068 MDMin: 68 16:18:21 -2111.199381 0.0066 MDMin: 69 16:18:22 -2111.199517 0.0079 MDMin: 70 16:18:24 -2111.199644 0.0247 MDMin: 71 16:18:25 -2111.199676 0.0103 MDMin: 72 16:18:26 -2111.199697 0.0056 MDMin: 73 16:18:28 -2111.199759 0.0054 MDMin: 74 16:18:29 -2111.199854 0.0056 MDMin: 75 16:18:30 -2111.199953 0.0185 MDMin: 76 16:18:32 -2111.199978 0.0118 MDMin: 77 16:18:34 -2111.199992 0.0046 MDMin: 78 16:18:35 -2111.200037 0.0044 MDMin: 79 16:18:35 -2111.200102 0.0061 MDMin: 80 16:18:36 -2111.200157 0.0167 MDMin: 81 16:18:38 -2111.200170 0.0044 MDMin: 82 16:18:39 -2111.200185 0.0038 MDMin: 83 16:18:42 -2111.200218 0.0040 MDMin: 84 16:18:43 -2111.200262 0.0073 MDMin: 85 16:18:44 -2111.200286 0.0127 MDMin: 86 16:18:45 -2111.200294 0.0036 MDMin: 87 16:18:46 -2111.200320 0.0033 MDMin: 88 16:18:48 -2111.200356 0.0069 MDMin: 89 16:18:50 -2111.200376 0.0111 MDMin: 90 16:18:51 -2111.200382 0.0031 MDMin: 91 16:18:53 -2111.200403 0.0031 MDMin: 92 16:18:55 -2111.200431 0.0052 MDMin: 93 16:18:56 -2111.200446 0.0098 MDMin: 94 16:18:57 -2111.200451 0.0028 MDMin: 95 16:18:58 -2111.200467 0.0027 MDMin: 96 16:18:59 -2111.200488 0.0049 MDMin: 97 16:19:00 -2111.200500 0.0069 MDMin: 98 16:19:01 -2111.200504 0.0025 MDMin: 99 16:19:02 -2111.200517 0.0025 MDMin: 100 16:19:03 -2111.200534 0.0038 MDMin: 101 16:19:06 -2111.200543 0.0054 MDMin: 102 16:19:06 -2111.200546 0.0022 MDMin: 103 16:19:07 -2111.200557 0.0022 MDMin: 104 16:19:08 -2111.200570 0.0036 MDMin: 105 16:19:10 -2111.200577 0.0048 MDMin: 106 16:19:11 -2111.200580 0.0020 MDMin: 107 16:19:13 -2111.200588 0.0019 MDMin: 108 16:19:15 -2111.200600 0.0033 MDMin: 109 16:19:16 -2111.200606 0.0045 MDMin: 110 16:19:18 -2111.200608 0.0018 MDMin: 111 16:19:19 -2111.200615 0.0018 MDMin: 112 16:19:20 -2111.200624 0.0031 MDMin: 113 16:19:21 -2111.200629 0.0038 MDMin: 114 16:19:22 -2111.200631 0.0016 MDMin: 115 16:19:23 -2111.200637 0.0016 MDMin: 116 16:19:25 -2111.200645 0.0025 MDMin: 117 16:19:26 -2111.200649 0.0037 MDMin: 118 16:19:28 -2111.200651 0.0015 MDMin: 119 16:19:29 -2111.200656 0.0014 MDMin: 120 16:19:30 -2111.200663 0.0023 MDMin: 121 16:19:31 -2111.200666 0.0030 MDMin: 122 16:19:33 -2111.200668 0.0013 MDMin: 123 16:19:34 -2111.200672 0.0013 MDMin: 124 16:19:35 -2111.200678 0.0019 MDMin: 125 16:19:35 -2111.200681 0.0026 MDMin: 126 16:19:36 -2111.200682 0.0012 MDMin: 127 16:19:37 -2111.200686 0.0012 MDMin: 128 16:19:39 -2111.200692 0.0014 MDMin: 129 16:19:40 -2111.200694 0.0020 MDMin: 130 16:19:41 -2111.200696 0.0011 MDMin: 131 16:19:43 -2111.200699 0.0011 MDMin: 132 16:19:44 -2111.200704 0.0012 MDMin: 133 16:19:45 -2111.200706 0.0015 MDMin: 134 16:19:46 -2111.200707 0.0010 MDMin: 135 16:19:46 -2111.200711 0.0010 Optimization terminated successfully. Current function value: 2111.194552 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8829211562115233 Migration Energy: 0.9803214056514662 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:19:56 -3653.060954 3.9201 MDMin: 1 16:19:58 -3654.021985 1.7928 MDMin: 2 16:19:59 -3654.476076 0.8619 MDMin: 3 16:20:00 -3654.583873 0.3522 MDMin: 4 16:20:01 -3654.649034 0.4664 MDMin: 5 16:20:03 -3654.678030 0.1476 MDMin: 6 16:20:04 -3654.701506 0.1033 MDMin: 7 16:20:06 -3654.718401 0.0910 MDMin: 8 16:20:07 -3654.723290 0.1093 MDMin: 9 16:20:09 -3654.728843 0.0585 MDMin: 10 16:20:10 -3654.733437 0.0606 MDMin: 11 16:20:11 -3654.736686 0.0633 MDMin: 12 16:20:13 -3654.739442 0.0451 MDMin: 13 16:20:15 -3654.741917 0.0482 MDMin: 14 16:20:17 -3654.744365 0.0537 MDMin: 15 16:20:18 -3654.746270 0.0518 MDMin: 16 16:20:21 -3654.747958 0.0374 MDMin: 17 16:20:21 -3654.749561 0.0388 MDMin: 18 16:20:24 -3654.751272 0.0526 MDMin: 19 16:20:25 -3654.752478 0.0520 MDMin: 20 16:20:27 -3654.753287 0.0290 MDMin: 21 16:20:29 -3654.754391 0.0381 MDMin: 22 16:20:30 -3654.755608 0.0607 MDMin: 23 16:20:32 -3654.756374 0.0596 MDMin: 24 16:20:34 -3654.756935 0.0270 MDMin: 25 16:20:35 -3654.757817 0.0271 MDMin: 26 16:20:37 -3654.758821 0.0579 MDMin: 27 16:20:38 -3654.759441 0.0400 MDMin: 28 16:20:38 -3654.759881 0.0220 MDMin: 29 16:20:40 -3654.760633 0.0232 MDMin: 30 16:20:41 -3654.761543 0.0558 MDMin: 31 16:20:43 -3654.762087 0.0443 MDMin: 32 16:20:43 -3654.762424 0.0197 MDMin: 33 16:20:45 -3654.763080 0.0203 MDMin: 34 16:20:46 -3654.763956 0.0414 MDMin: 35 16:20:47 -3654.764485 0.0495 MDMin: 36 16:20:48 -3654.764734 0.0169 MDMin: 37 16:20:49 -3654.765302 0.0168 MDMin: 38 16:20:50 -3654.766127 0.0180 MDMin: 39 16:20:52 -3654.766658 0.0555 MDMin: 40 16:20:52 -3654.766849 0.0147 MDMin: 41 16:20:54 -3654.767239 0.0143 MDMin: 42 16:20:55 -3654.767801 0.0252 MDMin: 43 16:20:56 -3654.768162 0.0377 MDMin: 44 16:20:58 -3654.768329 0.0139 MDMin: 45 16:20:59 -3654.768665 0.0133 MDMin: 46 16:21:00 -3654.769164 0.0186 MDMin: 47 16:21:02 -3654.769501 0.0335 MDMin: 48 16:21:03 -3654.769642 0.0128 MDMin: 49 16:21:05 -3654.769916 0.0121 MDMin: 50 16:21:06 -3654.770333 0.0151 MDMin: 51 16:21:08 -3654.770632 0.0327 MDMin: 52 16:21:09 -3654.770754 0.0118 MDMin: 53 16:21:10 -3654.770969 0.0111 MDMin: 54 16:21:11 -3654.771300 0.0131 MDMin: 55 16:21:13 -3654.771549 0.0285 MDMin: 56 16:21:14 -3654.771659 0.0109 MDMin: 57 16:21:15 -3654.771829 0.0101 MDMin: 58 16:21:17 -3654.772090 0.0116 MDMin: 59 16:21:19 -3654.772297 0.0239 MDMin: 60 16:21:20 -3654.772396 0.0101 MDMin: 61 16:21:22 -3654.772533 0.0093 MDMin: 62 16:21:23 -3654.772743 0.0102 MDMin: 63 16:21:24 -3654.772917 0.0199 MDMin: 64 16:21:26 -3654.773006 0.0094 MDMin: 65 16:21:27 -3654.773119 0.0086 MDMin: 66 16:21:28 -3654.773289 0.0094 MDMin: 67 16:21:29 -3654.773438 0.0164 MDMin: 68 16:21:31 -3654.773518 0.0088 MDMin: 69 16:21:32 -3654.773611 0.0080 MDMin: 70 16:21:32 -3654.773752 0.0085 MDMin: 71 16:21:34 -3654.773881 0.0132 MDMin: 72 16:21:36 -3654.773953 0.0081 MDMin: 73 16:21:36 -3654.774029 0.0074 MDMin: 74 16:21:38 -3654.774147 0.0078 MDMin: 75 16:21:39 -3654.774262 0.0105 MDMin: 76 16:21:40 -3654.774328 0.0075 MDMin: 77 16:21:41 -3654.774388 0.0069 MDMin: 78 16:21:42 -3654.774488 0.0071 MDMin: 79 16:21:43 -3654.774594 0.0086 MDMin: 80 16:21:44 -3654.774655 0.0071 MDMin: 81 16:21:45 -3654.774702 0.0064 MDMin: 82 16:21:46 -3654.774788 0.0064 MDMin: 83 16:21:47 -3654.774892 0.0086 MDMin: 84 16:21:49 -3654.774951 0.0079 MDMin: 85 16:21:50 -3654.774985 0.0059 MDMin: 86 16:21:51 -3654.775062 0.0059 MDMin: 87 16:21:51 -3654.775172 0.0069 MDMin: 88 16:21:53 -3654.775242 0.0108 MDMin: 89 16:21:54 -3654.775268 0.0054 MDMin: 90 16:21:55 -3654.775332 0.0053 MDMin: 91 16:21:56 -3654.775431 0.0051 MDMin: 92 16:21:57 -3654.775513 0.0123 MDMin: 93 16:21:58 -3654.775539 0.0048 MDMin: 94 16:21:59 -3654.775566 0.0048 MDMin: 95 16:22:00 -3654.775626 0.0046 MDMin: 96 16:22:01 -3654.775702 0.0072 MDMin: 97 16:22:02 -3654.775741 0.0084 MDMin: 98 16:22:03 -3654.775757 0.0044 MDMin: 99 16:22:04 -3654.775807 0.0043 MDMin: 100 16:22:05 -3654.775882 0.0040 MDMin: 101 16:22:06 -3654.775948 0.0105 MDMin: 102 16:22:07 -3654.775966 0.0039 MDMin: 103 16:22:08 -3654.775978 0.0038 MDMin: 104 16:22:09 -3654.776016 0.0037 MDMin: 105 16:22:10 -3654.776076 0.0036 MDMin: 106 16:22:11 -3654.776148 0.0057 MDMin: 107 16:22:11 -3654.776177 0.0100 MDMin: 108 16:22:13 -3654.776186 0.0032 MDMin: 109 16:22:13 -3654.776218 0.0032 MDMin: 110 16:22:14 -3654.776262 0.0042 MDMin: 111 16:22:15 -3654.776285 0.0068 MDMin: 112 16:22:16 -3654.776293 0.0029 MDMin: 113 16:22:17 -3654.776318 0.0028 MDMin: 114 16:22:18 -3654.776355 0.0034 MDMin: 115 16:22:19 -3654.776380 0.0063 MDMin: 116 16:22:20 -3654.776387 0.0027 MDMin: 117 16:22:21 -3654.776403 0.0025 MDMin: 118 16:22:22 -3654.776429 0.0030 MDMin: 119 16:22:23 -3654.776451 0.0058 MDMin: 120 16:22:24 -3654.776459 0.0027 MDMin: 121 16:22:25 -3654.776466 0.0024 MDMin: 122 16:22:26 -3654.776482 0.0025 MDMin: 123 16:22:27 -3654.776504 0.0036 MDMin: 124 16:22:28 -3654.776516 0.0048 MDMin: 125 16:22:29 -3654.776520 0.0023 MDMin: 126 16:22:30 -3654.776535 0.0022 MDMin: 127 16:22:32 -3654.776556 0.0024 MDMin: 128 16:22:33 -3654.776575 0.0066 MDMin: 129 16:22:35 -3654.776580 0.0023 MDMin: 130 16:22:36 -3654.776584 0.0021 MDMin: 131 16:22:37 -3654.776594 0.0020 MDMin: 132 16:22:37 -3654.776612 0.0020 MDMin: 133 16:22:38 -3654.776633 0.0041 MDMin: 134 16:22:38 -3654.776641 0.0061 MDMin: 135 16:22:40 -3654.776644 0.0019 MDMin: 136 16:22:41 -3654.776653 0.0018 MDMin: 137 16:22:42 -3654.776666 0.0034 MDMin: 138 16:22:43 -3654.776673 0.0052 MDMin: 139 16:22:44 -3654.776676 0.0017 MDMin: 140 16:22:46 -3654.776684 0.0017 MDMin: 141 16:22:47 -3654.776695 0.0030 MDMin: 142 16:22:48 -3654.776701 0.0050 MDMin: 143 16:22:49 -3654.776704 0.0016 MDMin: 144 16:22:50 -3654.776710 0.0015 MDMin: 145 16:22:52 -3654.776720 0.0019 MDMin: 146 16:22:52 -3654.776727 0.0043 MDMin: 147 16:22:54 -3654.776730 0.0015 MDMin: 148 16:22:56 -3654.776734 0.0015 MDMin: 149 16:22:57 -3654.776740 0.0019 MDMin: 150 16:22:59 -3654.776745 0.0032 MDMin: 151 16:23:00 -3654.776747 0.0013 MDMin: 152 16:23:01 -3654.776751 0.0015 MDMin: 153 16:23:02 -3654.776756 0.0018 MDMin: 154 16:23:04 -3654.776761 0.0028 MDMin: 155 16:23:05 -3654.776763 0.0012 MDMin: 156 16:23:06 -3654.776766 0.0014 MDMin: 157 16:23:07 -3654.776771 0.0015 MDMin: 158 16:23:08 -3654.776775 0.0023 MDMin: 159 16:23:10 -3654.776776 0.0011 MDMin: 160 16:23:11 -3654.776779 0.0014 MDMin: 161 16:23:12 -3654.776783 0.0012 MDMin: 162 16:23:13 -3654.776787 0.0016 MDMin: 163 16:23:14 -3654.776789 0.0011 MDMin: 164 16:23:16 -3654.776791 0.0013 MDMin: 165 16:23:16 -3654.776795 0.0011 MDMin: 166 16:23:17 -3654.776798 0.0014 MDMin: 167 16:23:18 -3654.776800 0.0011 MDMin: 168 16:23:19 -3654.776802 0.0012 MDMin: 169 16:23:21 -3654.776805 0.0010 MDMin: 170 16:23:21 -3654.776807 0.0014 MDMin: 171 16:23:22 -3654.776809 0.0011 MDMin: 172 16:23:23 -3654.776811 0.0011 MDMin: 173 16:23:24 -3654.776814 0.0011 MDMin: 174 16:23:25 -3654.776816 0.0012 MDMin: 175 16:23:26 -3654.776817 0.0011 MDMin: 176 16:23:27 -3654.776819 0.0010 Optimization terminated successfully. Current function value: 3654.770615 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8823408723974353 Migration Energy: 0.9820667780172698 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9769126049716306, 3.8848056059566716] [5, 0.9803214056514662, 3.8829211562115233] [6, 0.9820667780172698, 3.8823408723974353] [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: [0.9769126049716306, 0.9803214056514662] Fitting Results: (array([ 0.98389785, -0.44705583]), 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: [0.9803214056514662, 0.9820667780172698] Fitting Results: (array([ 0.98446427, -0.51785773]), 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: [0.9769126049716306, 0.9803214056514662, 0.9820667780172698] Fitting Results: (array([ 0.98414697, -0.46506061]), array([1.73884975e-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: [3.8848056059566716, 3.8829211562115233] Fitting Results: (array([3.88094403, 0.24714095]), 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: [3.8829211562115233, 3.8823408723974353] Fitting Results: (array([3.88154378, 0.17217212]), 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: [3.8848056059566716, 3.8829211562115233, 3.8823408723974353] Fitting Results: (array([3.88120781, 0.22807653]), array([1.94954649e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9844642675307368, 0.00031729959203408153] Vacancy Formation Energy: [3.881543779246216, 0.0003359737001273899] 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" 0.9844642675307368 "source-unit" "eV" "source-std-uncert-value" 0.00031729959203408153 } "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" 3.5226424932479863 "source-unit" "angstrom" } "host-b" { "source-value" 3.5226424932479863 "source-unit" "angstrom" } "host-c" { "source-value" 3.5226424932479863 "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" 3.881543779246216 "source-unit" "eV" "source-std-uncert-value" 0.0003359737001273899 } "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" 3.5226424932479863 "source-unit" "angstrom" } "host-b" { "source-value" 3.5226424932479863 "source-unit" "angstrom" } "host-c" { "source-value" 3.5226424932479863 "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" -16.9623871274041 "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" 3.5226424932479863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5226424932479863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5226424932479863 "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" ] } } ]