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 Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 fcc [3.501860469579697] 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 19:44:12 -469.773432 6.6863 MDMin: 1 19:44:34 -471.530620 1.3358 MDMin: 2 19:44:51 -471.734447 1.4984 MDMin: 3 19:45:05 -471.794411 0.5163 MDMin: 4 19:45:18 -471.816671 0.6608 MDMin: 5 19:45:32 -471.830795 0.2658 MDMin: 6 19:45:43 -471.841415 0.3146 MDMin: 7 19:45:58 -471.845369 0.1106 MDMin: 8 19:46:13 -471.851635 0.1544 MDMin: 9 19:46:28 -471.854863 0.0955 MDMin: 10 19:46:46 -471.857460 0.0895 MDMin: 11 19:47:00 -471.860010 0.1124 MDMin: 12 19:47:12 -471.861889 0.1343 MDMin: 13 19:47:26 -471.863113 0.0733 MDMin: 14 19:47:41 -471.864104 0.0836 MDMin: 15 19:47:57 -471.865048 0.0945 MDMin: 16 19:48:10 -471.865784 0.0825 MDMin: 17 19:48:22 -471.866357 0.0854 MDMin: 18 19:48:38 -471.866910 0.0834 MDMin: 19 19:48:54 -471.867407 0.0906 MDMin: 20 19:49:09 -471.867790 0.0676 MDMin: 21 19:49:24 -471.868118 0.0477 MDMin: 22 19:49:40 -471.868458 0.0535 MDMin: 23 19:49:50 -471.868770 0.0517 MDMin: 24 19:50:04 -471.869008 0.0431 MDMin: 25 19:50:18 -471.869216 0.0281 MDMin: 26 19:50:30 -471.869437 0.0319 MDMin: 27 19:50:47 -471.869631 0.0304 MDMin: 28 19:50:57 -471.869773 0.0225 MDMin: 29 19:51:08 -471.869901 0.0148 MDMin: 30 19:51:19 -471.870041 0.0186 MDMin: 31 19:51:29 -471.870159 0.0185 MDMin: 32 19:51:41 -471.870240 0.0133 MDMin: 33 19:51:55 -471.870320 0.0113 MDMin: 34 19:52:06 -471.870409 0.0129 MDMin: 35 19:52:17 -471.870479 0.0141 MDMin: 36 19:52:28 -471.870525 0.0088 MDMin: 37 19:52:39 -471.870576 0.0081 MDMin: 38 19:52:49 -471.870633 0.0128 MDMin: 39 19:53:00 -471.870673 0.0150 MDMin: 40 19:53:11 -471.870700 0.0087 MDMin: 41 19:53:21 -471.870733 0.0114 MDMin: 42 19:53:31 -471.870768 0.0169 MDMin: 43 19:53:39 -471.870790 0.0148 MDMin: 44 19:53:49 -471.870806 0.0055 MDMin: 45 19:54:00 -471.870830 0.0079 MDMin: 46 19:54:11 -471.870856 0.0130 MDMin: 47 19:54:21 -471.870870 0.0091 MDMin: 48 19:54:30 -471.870880 0.0035 MDMin: 49 19:54:40 -471.870900 0.0038 MDMin: 50 19:54:52 -471.870925 0.0087 MDMin: 51 19:55:03 -471.870936 0.0076 MDMin: 52 19:55:14 -471.870942 0.0026 MDMin: 53 19:55:25 -471.870958 0.0030 MDMin: 54 19:55:35 -471.870983 0.0163 MDMin: 55 19:55:44 -471.870996 0.0408 MDMin: 56 19:55:53 -471.871000 0.0122 MDMin: 57 19:56:03 -471.871005 0.0031 MDMin: 58 19:56:13 -471.871015 0.0067 MDMin: 59 19:56:24 -471.871028 0.0204 MDMin: 60 19:56:34 -471.871034 0.0180 MDMin: 61 19:56:45 -471.871037 0.0045 MDMin: 62 19:56:55 -471.871043 0.0043 MDMin: 63 19:57:06 -471.871053 0.0101 MDMin: 64 19:57:16 -471.871060 0.0145 MDMin: 65 19:57:25 -471.871064 0.0056 MDMin: 66 19:57:34 -471.871068 0.0023 MDMin: 67 19:57:45 -471.871077 0.0050 MDMin: 68 19:57:55 -471.871086 0.0125 MDMin: 69 19:58:06 -471.871091 0.0088 MDMin: 70 19:58:17 -471.871094 0.0022 MDMin: 71 19:58:27 -471.871101 0.0032 MDMin: 72 19:58:38 -471.871110 0.0078 MDMin: 73 19:58:48 -471.871116 0.0080 MDMin: 74 19:58:59 -471.871119 0.0021 MDMin: 75 19:59:09 -471.871125 0.0024 MDMin: 76 19:59:20 -471.871133 0.0056 MDMin: 77 19:59:31 -471.871139 0.0068 MDMin: 78 19:59:42 -471.871142 0.0021 MDMin: 79 19:59:52 -471.871147 0.0020 MDMin: 80 20:00:03 -471.871155 0.0040 MDMin: 81 20:00:13 -471.871161 0.0058 MDMin: 82 20:00:24 -471.871165 0.0025 MDMin: 83 20:00:34 -471.871169 0.0016 MDMin: 84 20:00:43 -471.871176 0.0023 MDMin: 85 20:00:54 -471.871184 0.0052 MDMin: 86 20:01:04 -471.871188 0.0038 MDMin: 87 20:01:14 -471.871191 0.0015 MDMin: 88 20:01:24 -471.871198 0.0018 MDMin: 89 20:01:34 -471.871207 0.0039 MDMin: 90 20:01:44 -471.871212 0.0040 MDMin: 91 20:01:54 -471.871215 0.0016 MDMin: 92 20:02:05 -471.871220 0.0017 MDMin: 93 20:02:15 -471.871228 0.0030 MDMin: 94 20:02:26 -471.871234 0.0037 MDMin: 95 20:02:35 -471.871237 0.0017 MDMin: 96 20:02:46 -471.871241 0.0016 MDMin: 97 20:02:55 -471.871248 0.0022 MDMin: 98 20:03:04 -471.871254 0.0034 MDMin: 99 20:03:13 -471.871258 0.0020 MDMin: 100 20:03:21 -471.871261 0.0015 MDMin: 101 20:03:30 -471.871268 0.0017 MDMin: 102 20:03:40 -471.871276 0.0033 MDMin: 103 20:03:49 -471.871280 0.0028 MDMin: 104 20:03:58 -471.871283 0.0014 MDMin: 105 20:04:08 -471.871289 0.0016 MDMin: 106 20:04:17 -471.871297 0.0027 MDMin: 107 20:04:24 -471.871302 0.0031 MDMin: 108 20:04:33 -471.871305 0.0015 MDMin: 109 20:04:43 -471.871309 0.0015 MDMin: 110 20:04:51 -471.871317 0.0022 MDMin: 111 20:05:01 -471.871322 0.0029 MDMin: 112 20:05:09 -471.871325 0.0017 MDMin: 113 20:05:18 -471.871329 0.0015 MDMin: 114 20:05:27 -471.871335 0.0018 MDMin: 115 20:05:35 -471.871342 0.0028 MDMin: 116 20:05:44 -471.871345 0.0020 MDMin: 117 20:05:52 -471.871348 0.0014 MDMin: 118 20:06:01 -471.871354 0.0015 MDMin: 119 20:06:10 -471.871362 0.0027 MDMin: 120 20:06:19 -471.871366 0.0027 MDMin: 121 20:06:28 -471.871369 0.0014 MDMin: 122 20:06:36 -471.871374 0.0015 MDMin: 123 20:06:44 -471.871382 0.0023 MDMin: 124 20:06:53 -471.871386 0.0028 MDMin: 125 20:07:03 -471.871389 0.0015 MDMin: 126 20:07:13 -471.871393 0.0014 MDMin: 127 20:07:22 -471.871400 0.0019 MDMin: 128 20:07:31 -471.871405 0.0026 MDMin: 129 20:07:39 -471.871408 0.0017 MDMin: 130 20:07:47 -471.871411 0.0014 MDMin: 131 20:07:56 -471.871417 0.0016 MDMin: 132 20:08:05 -471.871424 0.0026 MDMin: 133 20:08:14 -471.871427 0.0021 MDMin: 134 20:08:22 -471.871430 0.0013 MDMin: 135 20:08:29 -471.871436 0.0014 MDMin: 136 20:08:38 -471.871443 0.0024 MDMin: 137 20:08:45 -471.871447 0.0027 MDMin: 138 20:08:54 -471.871450 0.0013 MDMin: 139 20:09:03 -471.871455 0.0014 MDMin: 140 20:09:11 -471.871461 0.0020 MDMin: 141 20:09:20 -471.871466 0.0026 MDMin: 142 20:09:28 -471.871469 0.0015 MDMin: 143 20:09:36 -471.871472 0.0013 MDMin: 144 20:09:45 -471.871478 0.0017 MDMin: 145 20:09:52 -471.871484 0.0025 MDMin: 146 20:10:00 -471.871487 0.0018 MDMin: 147 20:10:09 -471.871489 0.0013 MDMin: 148 20:10:18 -471.871495 0.0014 MDMin: 149 20:10:27 -471.871502 0.0024 MDMin: 150 20:10:35 -471.871506 0.0023 MDMin: 151 20:10:44 -471.871508 0.0013 MDMin: 152 20:10:52 -471.871513 0.0013 MDMin: 153 20:11:01 -471.871520 0.0020 MDMin: 154 20:11:11 -471.871524 0.0025 MDMin: 155 20:11:19 -471.871526 0.0013 MDMin: 156 20:11:27 -471.871530 0.0013 MDMin: 157 20:11:37 -471.871536 0.0017 MDMin: 158 20:11:45 -471.871540 0.0024 MDMin: 159 20:11:53 -471.871543 0.0016 MDMin: 160 20:12:01 -471.871546 0.0013 MDMin: 161 20:12:10 -471.871551 0.0015 MDMin: 162 20:12:19 -471.871557 0.0023 MDMin: 163 20:12:27 -471.871560 0.0019 MDMin: 164 20:12:36 -471.871562 0.0012 MDMin: 165 20:12:44 -471.871568 0.0013 MDMin: 166 20:12:53 -471.871574 0.0022 MDMin: 167 20:13:02 -471.871578 0.0024 MDMin: 168 20:13:09 -471.871580 0.0012 MDMin: 169 20:13:17 -471.871584 0.0013 MDMin: 170 20:13:26 -471.871591 0.0018 MDMin: 171 20:13:34 -471.871595 0.0024 MDMin: 172 20:13:44 -471.871597 0.0013 MDMin: 173 20:13:53 -471.871600 0.0012 MDMin: 174 20:14:01 -471.871606 0.0015 MDMin: 175 20:14:10 -471.871610 0.0023 MDMin: 176 20:14:18 -471.871613 0.0016 MDMin: 177 20:14:26 -471.871615 0.0012 MDMin: 178 20:14:35 -471.871620 0.0013 MDMin: 179 20:14:42 -471.871626 0.0022 MDMin: 180 20:14:51 -471.871630 0.0021 MDMin: 181 20:15:00 -471.871632 0.0012 MDMin: 182 20:15:09 -471.871636 0.0012 MDMin: 183 20:15:18 -471.871642 0.0019 MDMin: 184 20:15:28 -471.871646 0.0022 MDMin: 185 20:15:35 -471.871648 0.0012 MDMin: 186 20:15:44 -471.871651 0.0012 MDMin: 187 20:15:53 -471.871657 0.0016 MDMin: 188 20:16:01 -471.871661 0.0021 MDMin: 189 20:16:09 -471.871663 0.0014 MDMin: 190 20:16:18 -471.871666 0.0012 MDMin: 191 20:16:27 -471.871670 0.0014 MDMin: 192 20:16:36 -471.871675 0.0021 MDMin: 193 20:16:44 -471.871678 0.0017 MDMin: 194 20:16:53 -471.871680 0.0011 MDMin: 195 20:17:01 -471.871685 0.0012 MDMin: 196 20:17:10 -471.871691 0.0020 MDMin: 197 20:17:19 -471.871694 0.0021 MDMin: 198 20:17:28 -471.871696 0.0011 MDMin: 199 20:17:36 -471.871700 0.0012 MDMin: 200 20:17:44 -471.871705 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 471.864167 Iterations: 16 Function evaluations: 32 Formation Energy: 1.8411240786878693 Migration Energy: 1.3971920096086592 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 20:18:22 -924.379891 6.6893 MDMin: 1 20:18:29 -926.138016 1.3357 MDMin: 2 20:18:37 -926.341621 1.4971 MDMin: 3 20:18:44 -926.401862 0.5158 MDMin: 4 20:18:51 -926.424446 0.6606 MDMin: 5 20:18:58 -926.438625 0.2655 MDMin: 6 20:19:06 -926.449064 0.3159 MDMin: 7 20:19:13 -926.453025 0.1110 MDMin: 8 20:19:20 -926.459175 0.1569 MDMin: 9 20:19:28 -926.462306 0.0890 MDMin: 10 20:19:35 -926.465009 0.0899 MDMin: 11 20:19:43 -926.467655 0.1179 MDMin: 12 20:19:51 -926.469592 0.1338 MDMin: 13 20:19:59 -926.470912 0.0724 MDMin: 14 20:20:07 -926.472052 0.0896 MDMin: 15 20:20:15 -926.473134 0.1028 MDMin: 16 20:20:23 -926.473987 0.0888 MDMin: 17 20:20:32 -926.474695 0.0939 MDMin: 18 20:20:39 -926.475399 0.0957 MDMin: 19 20:20:46 -926.476032 0.1057 MDMin: 20 20:20:54 -926.476536 0.0764 MDMin: 21 20:21:01 -926.476991 0.0559 MDMin: 22 20:21:09 -926.477474 0.0660 MDMin: 23 20:21:18 -926.477926 0.0642 MDMin: 24 20:21:26 -926.478289 0.0547 MDMin: 25 20:21:34 -926.478622 0.0386 MDMin: 26 20:21:41 -926.478977 0.0442 MDMin: 27 20:21:50 -926.479300 0.0418 MDMin: 28 20:21:59 -926.479552 0.0335 MDMin: 29 20:22:07 -926.479788 0.0222 MDMin: 30 20:22:16 -926.480043 0.0270 MDMin: 31 20:22:25 -926.480269 0.0254 MDMin: 32 20:22:34 -926.480440 0.0197 MDMin: 33 20:22:42 -926.480606 0.0152 MDMin: 34 20:22:49 -926.480786 0.0179 MDMin: 35 20:22:57 -926.480940 0.0237 MDMin: 36 20:23:05 -926.481052 0.0213 MDMin: 37 20:23:13 -926.481163 0.0209 MDMin: 38 20:23:21 -926.481282 0.0280 MDMin: 39 20:23:29 -926.481376 0.0304 MDMin: 40 20:23:37 -926.481446 0.0201 MDMin: 41 20:23:45 -926.481521 0.0208 MDMin: 42 20:23:54 -926.481603 0.0249 MDMin: 43 20:24:01 -926.481668 0.0254 MDMin: 44 20:24:09 -926.481717 0.0146 MDMin: 45 20:24:18 -926.481775 0.0161 MDMin: 46 20:24:26 -926.481836 0.0198 MDMin: 47 20:24:35 -926.481882 0.0190 MDMin: 48 20:24:43 -926.481917 0.0099 MDMin: 49 20:24:51 -926.481962 0.0122 MDMin: 50 20:24:59 -926.482009 0.0162 MDMin: 51 20:25:07 -926.482041 0.0149 MDMin: 52 20:25:16 -926.482066 0.0088 MDMin: 53 20:25:24 -926.482100 0.0168 MDMin: 54 20:25:33 -926.482134 0.0377 MDMin: 55 20:25:42 -926.482155 0.0409 MDMin: 56 20:25:50 -926.482170 0.0239 MDMin: 57 20:25:59 -926.482190 0.0311 MDMin: 58 20:26:07 -926.482212 0.0490 MDMin: 59 20:26:15 -926.482226 0.0415 MDMin: 60 20:26:24 -926.482237 0.0188 MDMin: 61 20:26:31 -926.482254 0.0243 MDMin: 62 20:26:39 -926.482273 0.0434 MDMin: 63 20:26:47 -926.482286 0.0394 MDMin: 64 20:26:55 -926.482294 0.0144 MDMin: 65 20:27:02 -926.482308 0.0188 MDMin: 66 20:27:10 -926.482325 0.0376 MDMin: 67 20:27:18 -926.482336 0.0370 MDMin: 68 20:27:26 -926.482343 0.0115 MDMin: 69 20:27:35 -926.482354 0.0146 MDMin: 70 20:27:43 -926.482370 0.0316 MDMin: 71 20:27:49 -926.482379 0.0338 MDMin: 72 20:27:57 -926.482385 0.0101 MDMin: 73 20:28:04 -926.482394 0.0116 MDMin: 74 20:28:12 -926.482408 0.0253 MDMin: 75 20:28:19 -926.482417 0.0300 MDMin: 76 20:28:27 -926.482422 0.0103 MDMin: 77 20:28:34 -926.482429 0.0090 MDMin: 78 20:28:42 -926.482440 0.0187 MDMin: 79 20:28:50 -926.482449 0.0262 MDMin: 80 20:28:59 -926.482454 0.0120 MDMin: 81 20:29:06 -926.482459 0.0060 MDMin: 82 20:29:15 -926.482469 0.0119 MDMin: 83 20:29:23 -926.482479 0.0238 MDMin: 84 20:29:31 -926.482485 0.0158 MDMin: 85 20:29:39 -926.482488 0.0037 MDMin: 86 20:29:48 -926.482497 0.0069 MDMin: 87 20:29:56 -926.482509 0.0191 MDMin: 88 20:30:05 -926.482514 0.0185 MDMin: 89 20:30:13 -926.482518 0.0044 MDMin: 90 20:30:21 -926.482524 0.0052 MDMin: 91 20:30:29 -926.482534 0.0127 MDMin: 92 20:30:37 -926.482540 0.0160 MDMin: 93 20:30:44 -926.482544 0.0051 MDMin: 94 20:30:51 -926.482549 0.0041 MDMin: 95 20:30:57 -926.482557 0.0088 MDMin: 96 20:31:05 -926.482564 0.0138 MDMin: 97 20:31:12 -926.482568 0.0067 MDMin: 98 20:31:20 -926.482571 0.0022 MDMin: 99 20:31:27 -926.482579 0.0045 MDMin: 100 20:31:34 -926.482589 0.0123 MDMin: 101 20:31:41 -926.482593 0.0103 MDMin: 102 20:31:49 -926.482597 0.0024 MDMin: 103 20:31:56 -926.482602 0.0033 MDMin: 104 20:32:04 -926.482611 0.0080 MDMin: 105 20:32:11 -926.482616 0.0093 MDMin: 106 20:32:19 -926.482619 0.0024 MDMin: 107 20:32:26 -926.482624 0.0027 MDMin: 108 20:32:33 -926.482632 0.0062 MDMin: 109 20:32:40 -926.482638 0.0081 MDMin: 110 20:32:47 -926.482641 0.0029 MDMin: 111 20:32:55 -926.482645 0.0021 MDMin: 112 20:33:02 -926.482652 0.0042 MDMin: 113 20:33:10 -926.482658 0.0072 MDMin: 114 20:33:17 -926.482662 0.0040 MDMin: 115 20:33:25 -926.482665 0.0014 MDMin: 116 20:33:32 -926.482672 0.0021 MDMin: 117 20:33:40 -926.482681 0.0062 MDMin: 118 20:33:47 -926.482686 0.0062 MDMin: 119 20:33:54 -926.482688 0.0017 MDMin: 120 20:34:01 -926.482693 0.0018 MDMin: 121 20:34:09 -926.482700 0.0037 MDMin: 122 20:34:16 -926.482706 0.0054 MDMin: 123 20:34:23 -926.482709 0.0022 MDMin: 124 20:34:31 -926.482712 0.0015 MDMin: 125 20:34:38 -926.482719 0.0022 MDMin: 126 20:34:45 -926.482726 0.0048 MDMin: 127 20:34:53 -926.482730 0.0034 MDMin: 128 20:35:00 -926.482732 0.0014 MDMin: 129 20:35:07 -926.482738 0.0017 MDMin: 130 20:35:14 -926.482746 0.0038 MDMin: 131 20:35:22 -926.482750 0.0040 MDMin: 132 20:35:29 -926.482753 0.0014 MDMin: 133 20:35:36 -926.482758 0.0015 MDMin: 134 20:35:43 -926.482765 0.0028 MDMin: 135 20:35:50 -926.482770 0.0037 MDMin: 136 20:35:59 -926.482773 0.0016 MDMin: 137 20:36:06 -926.482776 0.0014 MDMin: 138 20:36:13 -926.482783 0.0021 MDMin: 139 20:36:21 -926.482788 0.0033 MDMin: 140 20:36:28 -926.482791 0.0020 MDMin: 141 20:36:35 -926.482794 0.0013 MDMin: 142 20:36:42 -926.482800 0.0016 MDMin: 143 20:36:49 -926.482807 0.0031 MDMin: 144 20:36:57 -926.482811 0.0028 MDMin: 145 20:37:03 -926.482813 0.0013 MDMin: 146 20:37:10 -926.482818 0.0014 MDMin: 147 20:37:18 -926.482825 0.0025 MDMin: 148 20:37:24 -926.482830 0.0029 MDMin: 149 20:37:31 -926.482832 0.0013 MDMin: 150 20:37:38 -926.482836 0.0014 MDMin: 151 20:37:45 -926.482843 0.0020 MDMin: 152 20:37:52 -926.482847 0.0027 MDMin: 153 20:37:59 -926.482850 0.0015 MDMin: 154 20:38:07 -926.482853 0.0013 MDMin: 155 20:38:14 -926.482859 0.0016 MDMin: 156 20:38:21 -926.482864 0.0026 MDMin: 157 20:38:27 -926.482868 0.0019 MDMin: 158 20:38:34 -926.482870 0.0012 MDMin: 159 20:38:41 -926.482875 0.0014 MDMin: 160 20:38:48 -926.482882 0.0024 MDMin: 161 20:38:55 -926.482886 0.0025 MDMin: 162 20:39:02 -926.482889 0.0012 MDMin: 163 20:39:09 -926.482893 0.0013 MDMin: 164 20:39:16 -926.482899 0.0020 MDMin: 165 20:39:22 -926.482904 0.0025 MDMin: 166 20:39:29 -926.482906 0.0013 MDMin: 167 20:39:36 -926.482909 0.0013 MDMin: 168 20:39:43 -926.482915 0.0017 MDMin: 169 20:39:50 -926.482920 0.0024 MDMin: 170 20:39:58 -926.482923 0.0016 MDMin: 171 20:40:05 -926.482925 0.0012 MDMin: 172 20:40:12 -926.482930 0.0014 MDMin: 173 20:40:19 -926.482936 0.0023 MDMin: 174 20:40:26 -926.482940 0.0020 MDMin: 175 20:40:33 -926.482942 0.0011 MDMin: 176 20:40:40 -926.482947 0.0013 MDMin: 177 20:40:48 -926.482953 0.0020 MDMin: 178 20:40:55 -926.482957 0.0023 MDMin: 179 20:41:02 -926.482959 0.0012 MDMin: 180 20:41:09 -926.482963 0.0012 MDMin: 181 20:41:16 -926.482969 0.0018 MDMin: 182 20:41:23 -926.482973 0.0023 MDMin: 183 20:41:30 -926.482975 0.0013 MDMin: 184 20:41:37 -926.482978 0.0012 MDMin: 185 20:41:44 -926.482983 0.0015 MDMin: 186 20:41:51 -926.482988 0.0022 MDMin: 187 20:41:58 -926.482991 0.0016 MDMin: 188 20:42:05 -926.482993 0.0011 MDMin: 189 20:42:12 -926.482998 0.0013 MDMin: 190 20:42:20 -926.483004 0.0021 MDMin: 191 20:42:27 -926.483007 0.0020 MDMin: 192 20:42:34 -926.483009 0.0011 MDMin: 193 20:42:41 -926.483013 0.0012 MDMin: 194 20:42:49 -926.483019 0.0018 MDMin: 195 20:42:55 -926.483023 0.0022 MDMin: 196 20:43:02 -926.483025 0.0012 MDMin: 197 20:43:09 -926.483028 0.0012 MDMin: 198 20:43:17 -926.483033 0.0016 MDMin: 199 20:43:24 -926.483037 0.0021 MDMin: 200 20:43:31 -926.483039 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 926.475512 Iterations: 16 Function evaluations: 32 Formation Energy: 1.8410606214049494 Migration Energy: 1.3937766679431434 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:44:06 -1602.565385 6.6894 MDMin: 1 20:44:14 -1604.323547 1.3358 MDMin: 2 20:44:21 -1604.527143 1.4971 MDMin: 3 20:44:28 -1604.587371 0.5158 MDMin: 4 20:44:34 -1604.609899 0.6606 MDMin: 5 20:44:41 -1604.624069 0.2656 MDMin: 6 20:44:47 -1604.634589 0.3158 MDMin: 7 20:44:54 -1604.638544 0.1110 MDMin: 8 20:45:01 -1604.644726 0.1567 MDMin: 9 20:45:07 -1604.647860 0.0898 MDMin: 10 20:45:13 -1604.650540 0.0896 MDMin: 11 20:45:20 -1604.653167 0.1167 MDMin: 12 20:45:27 -1604.655092 0.1333 MDMin: 13 20:45:34 -1604.656400 0.0722 MDMin: 14 20:45:40 -1604.657528 0.0883 MDMin: 15 20:45:46 -1604.658606 0.1016 MDMin: 16 20:45:52 -1604.659463 0.0884 MDMin: 17 20:45:58 -1604.660176 0.0936 MDMin: 18 20:46:06 -1604.660888 0.0954 MDMin: 19 20:46:12 -1604.661537 0.1066 MDMin: 20 20:46:19 -1604.662059 0.0778 MDMin: 21 20:46:26 -1604.662532 0.0570 MDMin: 22 20:46:33 -1604.663037 0.0670 MDMin: 23 20:46:39 -1604.663519 0.0658 MDMin: 24 20:46:46 -1604.663915 0.0575 MDMin: 25 20:46:52 -1604.664278 0.0409 MDMin: 26 20:46:59 -1604.664669 0.0463 MDMin: 27 20:47:06 -1604.665037 0.0445 MDMin: 28 20:47:12 -1604.665331 0.0372 MDMin: 29 20:47:19 -1604.665606 0.0248 MDMin: 30 20:47:25 -1604.665906 0.0295 MDMin: 31 20:47:31 -1604.666183 0.0279 MDMin: 32 20:47:38 -1604.666400 0.0223 MDMin: 33 20:47:44 -1604.666607 0.0175 MDMin: 34 20:47:51 -1604.666835 0.0198 MDMin: 35 20:47:57 -1604.667040 0.0255 MDMin: 36 20:48:04 -1604.667197 0.0251 MDMin: 37 20:48:10 -1604.667348 0.0238 MDMin: 38 20:48:16 -1604.667510 0.0310 MDMin: 39 20:48:23 -1604.667650 0.0352 MDMin: 40 20:48:29 -1604.667757 0.0260 MDMin: 41 20:48:36 -1604.667866 0.0256 MDMin: 42 20:48:42 -1604.667986 0.0293 MDMin: 43 20:48:48 -1604.668091 0.0326 MDMin: 44 20:48:55 -1604.668173 0.0218 MDMin: 45 20:49:01 -1604.668260 0.0210 MDMin: 46 20:49:08 -1604.668356 0.0242 MDMin: 47 20:49:14 -1604.668437 0.0260 MDMin: 48 20:49:21 -1604.668501 0.0163 MDMin: 49 20:49:27 -1604.668570 0.0164 MDMin: 50 20:49:34 -1604.668647 0.0194 MDMin: 51 20:49:41 -1604.668710 0.0205 MDMin: 52 20:49:47 -1604.668759 0.0121 MDMin: 53 20:49:54 -1604.668815 0.0131 MDMin: 54 20:50:00 -1604.668877 0.0163 MDMin: 55 20:50:06 -1604.668926 0.0176 MDMin: 56 20:50:13 -1604.668963 0.0128 MDMin: 57 20:50:19 -1604.669007 0.0207 MDMin: 58 20:50:26 -1604.669054 0.0402 MDMin: 59 20:50:33 -1604.669087 0.0478 MDMin: 60 20:50:39 -1604.669111 0.0334 MDMin: 61 20:50:46 -1604.669139 0.0362 MDMin: 62 20:50:52 -1604.669171 0.0507 MDMin: 63 20:50:58 -1604.669195 0.0490 MDMin: 64 20:51:04 -1604.669215 0.0306 MDMin: 65 20:51:11 -1604.669238 0.0317 MDMin: 66 20:51:18 -1604.669265 0.0458 MDMin: 67 20:51:25 -1604.669286 0.0462 MDMin: 68 20:51:31 -1604.669302 0.0279 MDMin: 69 20:51:38 -1604.669322 0.0275 MDMin: 70 20:51:45 -1604.669345 0.0409 MDMin: 71 20:51:52 -1604.669363 0.0434 MDMin: 72 20:51:58 -1604.669377 0.0258 MDMin: 73 20:52:05 -1604.669393 0.0238 MDMin: 74 20:52:11 -1604.669413 0.0360 MDMin: 75 20:52:18 -1604.669429 0.0408 MDMin: 76 20:52:24 -1604.669441 0.0246 MDMin: 77 20:52:31 -1604.669454 0.0205 MDMin: 78 20:52:38 -1604.669471 0.0311 MDMin: 79 20:52:44 -1604.669486 0.0383 MDMin: 80 20:52:51 -1604.669496 0.0241 MDMin: 81 20:52:57 -1604.669507 0.0173 MDMin: 82 20:53:04 -1604.669522 0.0261 MDMin: 83 20:53:10 -1604.669536 0.0360 MDMin: 84 20:53:17 -1604.669545 0.0244 MDMin: 85 20:53:23 -1604.669553 0.0140 MDMin: 86 20:53:29 -1604.669567 0.0212 MDMin: 87 20:53:36 -1604.669580 0.0341 MDMin: 88 20:53:42 -1604.669588 0.0254 MDMin: 89 20:53:47 -1604.669595 0.0106 MDMin: 90 20:53:53 -1604.669607 0.0164 MDMin: 91 20:53:59 -1604.669620 0.0322 MDMin: 92 20:54:04 -1604.669629 0.0271 MDMin: 93 20:54:11 -1604.669634 0.0074 MDMin: 94 20:54:17 -1604.669645 0.0120 MDMin: 95 20:54:23 -1604.669659 0.0295 MDMin: 96 20:54:29 -1604.669667 0.0292 MDMin: 97 20:54:35 -1604.669671 0.0066 MDMin: 98 20:54:42 -1604.669681 0.0095 MDMin: 99 20:54:47 -1604.669693 0.0241 MDMin: 100 20:54:53 -1604.669701 0.0280 MDMin: 101 20:54:59 -1604.669705 0.0071 MDMin: 102 20:55:06 -1604.669713 0.0081 MDMin: 103 20:55:12 -1604.669724 0.0190 MDMin: 104 20:55:18 -1604.669731 0.0250 MDMin: 105 20:55:24 -1604.669736 0.0091 MDMin: 106 20:55:29 -1604.669741 0.0065 MDMin: 107 20:55:35 -1604.669751 0.0134 MDMin: 108 20:55:40 -1604.669759 0.0225 MDMin: 109 20:55:46 -1604.669763 0.0125 MDMin: 110 20:55:51 -1604.669767 0.0035 MDMin: 111 20:55:57 -1604.669776 0.0072 MDMin: 112 20:56:03 -1604.669787 0.0204 MDMin: 113 20:56:09 -1604.669792 0.0189 MDMin: 114 20:56:14 -1604.669796 0.0043 MDMin: 115 20:56:20 -1604.669802 0.0056 MDMin: 116 20:56:25 -1604.669811 0.0139 MDMin: 117 20:56:30 -1604.669817 0.0172 MDMin: 118 20:56:36 -1604.669820 0.0052 MDMin: 119 20:56:41 -1604.669825 0.0047 MDMin: 120 20:56:46 -1604.669834 0.0103 MDMin: 121 20:56:52 -1604.669840 0.0152 MDMin: 122 20:56:58 -1604.669843 0.0071 MDMin: 123 20:57:03 -1604.669847 0.0031 MDMin: 124 20:57:09 -1604.669854 0.0063 MDMin: 125 20:57:15 -1604.669862 0.0141 MDMin: 126 20:57:20 -1604.669866 0.0103 MDMin: 127 20:57:25 -1604.669869 0.0024 MDMin: 128 20:57:31 -1604.669876 0.0041 MDMin: 129 20:57:37 -1604.669884 0.0112 MDMin: 130 20:57:43 -1604.669889 0.0117 MDMin: 131 20:57:49 -1604.669892 0.0027 MDMin: 132 20:57:55 -1604.669897 0.0034 MDMin: 133 20:58:00 -1604.669905 0.0083 MDMin: 134 20:58:06 -1604.669910 0.0105 MDMin: 135 20:58:12 -1604.669913 0.0034 MDMin: 136 20:58:17 -1604.669917 0.0028 MDMin: 137 20:58:23 -1604.669924 0.0060 MDMin: 138 20:58:28 -1604.669929 0.0094 MDMin: 139 20:58:34 -1604.669932 0.0048 MDMin: 140 20:58:40 -1604.669935 0.0018 MDMin: 141 20:58:45 -1604.669942 0.0034 MDMin: 142 20:58:51 -1604.669949 0.0086 MDMin: 143 20:58:56 -1604.669953 0.0071 MDMin: 144 20:59:01 -1604.669956 0.0018 MDMin: 145 20:59:06 -1604.669961 0.0025 MDMin: 146 20:59:12 -1604.669968 0.0064 MDMin: 147 20:59:17 -1604.669973 0.0072 MDMin: 148 20:59:23 -1604.669975 0.0018 MDMin: 149 20:59:28 -1604.669980 0.0021 MDMin: 150 20:59:34 -1604.669987 0.0052 MDMin: 151 20:59:39 -1604.669991 0.0066 MDMin: 152 20:59:45 -1604.669994 0.0021 MDMin: 153 20:59:50 -1604.669998 0.0019 MDMin: 154 20:59:56 -1604.670004 0.0038 MDMin: 155 21:00:01 -1604.670009 0.0059 MDMin: 156 21:00:06 -1604.670012 0.0030 MDMin: 157 21:00:11 -1604.670015 0.0015 MDMin: 158 21:00:16 -1604.670020 0.0023 MDMin: 159 21:00:21 -1604.670027 0.0055 MDMin: 160 21:00:26 -1604.670030 0.0044 MDMin: 161 21:00:31 -1604.670033 0.0014 MDMin: 162 21:00:36 -1604.670038 0.0018 MDMin: 163 21:00:41 -1604.670045 0.0042 MDMin: 164 21:00:46 -1604.670049 0.0047 MDMin: 165 21:00:51 -1604.670051 0.0014 MDMin: 166 21:00:56 -1604.670055 0.0016 MDMin: 167 21:01:01 -1604.670062 0.0034 MDMin: 168 21:01:07 -1604.670066 0.0043 MDMin: 169 21:01:12 -1604.670068 0.0016 MDMin: 170 21:01:18 -1604.670072 0.0015 MDMin: 171 21:01:23 -1604.670077 0.0025 MDMin: 172 21:01:28 -1604.670082 0.0039 MDMin: 173 21:01:33 -1604.670085 0.0021 MDMin: 174 21:01:38 -1604.670087 0.0012 MDMin: 175 21:01:44 -1604.670093 0.0017 MDMin: 176 21:01:49 -1604.670099 0.0037 MDMin: 177 21:01:54 -1604.670102 0.0031 MDMin: 178 21:01:59 -1604.670104 0.0012 MDMin: 179 21:02:05 -1604.670109 0.0014 MDMin: 180 21:02:10 -1604.670115 0.0029 MDMin: 181 21:02:15 -1604.670119 0.0033 MDMin: 182 21:02:21 -1604.670121 0.0012 MDMin: 183 21:02:26 -1604.670125 0.0013 MDMin: 184 21:02:32 -1604.670131 0.0024 MDMin: 185 21:02:37 -1604.670135 0.0031 MDMin: 186 21:02:42 -1604.670137 0.0014 MDMin: 187 21:02:47 -1604.670140 0.0012 MDMin: 188 21:02:53 -1604.670145 0.0018 MDMin: 189 21:02:58 -1604.670150 0.0029 MDMin: 190 21:03:04 -1604.670153 0.0017 MDMin: 191 21:03:09 -1604.670155 0.0011 MDMin: 192 21:03:14 -1604.670160 0.0014 MDMin: 193 21:03:19 -1604.670166 0.0027 MDMin: 194 21:03:24 -1604.670169 0.0024 MDMin: 195 21:03:29 -1604.670171 0.0011 MDMin: 196 21:03:34 -1604.670175 0.0012 MDMin: 197 21:03:40 -1604.670181 0.0022 MDMin: 198 21:03:46 -1604.670184 0.0026 MDMin: 199 21:03:51 -1604.670186 0.0011 MDMin: 200 21:03:56 -1604.670190 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1604.662664 Iterations: 16 Function evaluations: 32 Formation Energy: 1.8410539525380045 Migration Energy: 1.3921371457840905 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.3971920096086592, 1.8411240786878693] [5, 1.3937766679431434, 1.8410606214049494] [6, 1.3921371457840905, 1.8410539525380045] [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: [1.3971920096086592, 1.3937766679431434] Fitting Results: (array([1.39019336, 0.44791366]), 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: [1.3937766679431434, 1.3921371457840905] Fitting Results: (array([1.38988505, 0.48645163]), 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: [1.3971920096086592, 1.3937766679431434, 1.3921371457840905] Fitting Results: (array([1.39005776, 0.45771379]), array([5.15169058e-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: [1.8411240786878693, 1.8410606214049494] Fitting Results: (array([1.84099404, 0.00832227]), 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: [1.8410606214049494, 1.8410539525380045] Fitting Results: (array([1.84104479, 0.00197867]), 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: [1.8411240786878693, 1.8410606214049494, 1.8410539525380045] Fitting Results: (array([1.84101636, 0.0067091 ]), array([1.39586235e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.3898850549062705, 0.00017270836392491162] Vacancy Formation Energy: [1.8410447920064872, 2.8428882035358427e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.3898850549062705 "source-unit" "eV" "source-std-uncert-value" 0.00017270836392491162 } "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" 3.501860469579697 "source-unit" "angstrom" } "host-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "host-c" { "source-value" 3.501860469579697 "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" 1.8410447920064872 "source-unit" "eV" "source-std-uncert-value" 2.8428882035358427e-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" 3.501860469579697 "source-unit" "angstrom" } "host-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "host-c" { "source-value" 3.501860469579697 "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" -7.452587971793127 "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" 3.501860469579697 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.501860469579697 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.501860469579697 "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" ] } } ]