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: Pt EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000 fcc [3.976400005817414] 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 12:16:13 -1400.378495 2.5046 MDMin: 1 12:16:15 -1400.796548 1.5851 MDMin: 2 12:16:15 -1401.174905 0.3132 MDMin: 3 12:16:16 -1401.263618 0.3002 MDMin: 4 12:16:16 -1401.293784 0.1882 MDMin: 5 12:16:16 -1401.314177 0.1060 MDMin: 6 12:16:16 -1401.324561 0.0688 MDMin: 7 12:16:17 -1401.333874 0.0805 MDMin: 8 12:16:17 -1401.339866 0.1313 MDMin: 9 12:16:18 -1401.344584 0.0697 MDMin: 10 12:16:18 -1401.346969 0.0399 MDMin: 11 12:16:18 -1401.349707 0.0521 MDMin: 12 12:16:19 -1401.352793 0.0694 MDMin: 13 12:16:19 -1401.355264 0.1165 MDMin: 14 12:16:20 -1401.356361 0.0474 MDMin: 15 12:16:20 -1401.357617 0.0318 MDMin: 16 12:16:20 -1401.359221 0.0374 MDMin: 17 12:16:21 -1401.360899 0.0546 MDMin: 18 12:16:21 -1401.362061 0.0532 MDMin: 19 12:16:22 -1401.362769 0.0241 MDMin: 20 12:16:22 -1401.363717 0.0228 MDMin: 21 12:16:22 -1401.364926 0.0305 MDMin: 22 12:16:23 -1401.366130 0.0487 MDMin: 23 12:16:23 -1401.366834 0.0425 MDMin: 24 12:16:23 -1401.367289 0.0194 MDMin: 25 12:16:24 -1401.367969 0.0182 MDMin: 26 12:16:24 -1401.368866 0.0187 MDMin: 27 12:16:25 -1401.369821 0.0392 MDMin: 28 12:16:25 -1401.370392 0.0411 MDMin: 29 12:16:25 -1401.370620 0.0158 MDMin: 30 12:16:26 -1401.371073 0.0148 MDMin: 31 12:16:26 -1401.371695 0.0143 MDMin: 32 12:16:26 -1401.372429 0.0192 MDMin: 33 12:16:27 -1401.373077 0.0465 MDMin: 34 12:16:27 -1401.373250 0.0119 MDMin: 35 12:16:28 -1401.373475 0.0119 MDMin: 36 12:16:28 -1401.373797 0.0109 MDMin: 37 12:16:28 -1401.374186 0.0124 MDMin: 38 12:16:29 -1401.374537 0.0273 MDMin: 39 12:16:30 -1401.374670 0.0102 MDMin: 40 12:16:30 -1401.374796 0.0091 MDMin: 41 12:16:30 -1401.374982 0.0090 MDMin: 42 12:16:31 -1401.375216 0.0095 MDMin: 43 12:16:31 -1401.375451 0.0151 MDMin: 44 12:16:32 -1401.375573 0.0147 MDMin: 45 12:16:32 -1401.375631 0.0074 MDMin: 46 12:16:32 -1401.375739 0.0071 MDMin: 47 12:16:33 -1401.375889 0.0066 MDMin: 48 12:16:33 -1401.376071 0.0063 MDMin: 49 12:16:34 -1401.376263 0.0120 MDMin: 50 12:16:35 -1401.376367 0.0216 MDMin: 51 12:16:35 -1401.376381 0.0121 MDMin: 52 12:16:36 -1401.376427 0.0069 MDMin: 53 12:16:37 -1401.376465 0.0050 MDMin: 54 12:16:38 -1401.376522 0.0049 MDMin: 55 12:16:38 -1401.376596 0.0046 MDMin: 56 12:16:39 -1401.376675 0.0080 MDMin: 57 12:16:39 -1401.376723 0.0088 MDMin: 58 12:16:40 -1401.376739 0.0041 MDMin: 59 12:16:41 -1401.376774 0.0040 MDMin: 60 12:16:41 -1401.376820 0.0039 MDMin: 61 12:16:42 -1401.376871 0.0057 MDMin: 62 12:16:42 -1401.376907 0.0070 MDMin: 63 12:16:43 -1401.376919 0.0034 MDMin: 64 12:16:43 -1401.376943 0.0033 MDMin: 65 12:16:44 -1401.376977 0.0032 MDMin: 66 12:16:44 -1401.377017 0.0031 MDMin: 67 12:16:44 -1401.377058 0.0058 MDMin: 68 12:16:44 -1401.377075 0.0062 MDMin: 69 12:16:44 -1401.377078 0.0038 MDMin: 70 12:16:44 -1401.377089 0.0026 MDMin: 71 12:16:45 -1401.377103 0.0025 MDMin: 72 12:16:45 -1401.377121 0.0024 MDMin: 73 12:16:46 -1401.377139 0.0036 MDMin: 74 12:16:46 -1401.377150 0.0029 MDMin: 75 12:16:47 -1401.377157 0.0022 MDMin: 76 12:16:48 -1401.377167 0.0021 MDMin: 77 12:16:49 -1401.377181 0.0020 MDMin: 78 12:16:49 -1401.377197 0.0020 MDMin: 79 12:16:50 -1401.377210 0.0039 MDMin: 80 12:16:50 -1401.377213 0.0018 MDMin: 81 12:16:50 -1401.377221 0.0017 MDMin: 82 12:16:50 -1401.377232 0.0016 MDMin: 83 12:16:50 -1401.377244 0.0016 MDMin: 84 12:16:50 -1401.377256 0.0034 MDMin: 85 12:16:50 -1401.377259 0.0015 MDMin: 86 12:16:51 -1401.377264 0.0014 MDMin: 87 12:16:51 -1401.377272 0.0013 MDMin: 88 12:16:51 -1401.377282 0.0013 MDMin: 89 12:16:52 -1401.377295 0.0012 MDMin: 90 12:16:52 -1401.377307 0.0021 MDMin: 91 12:16:53 -1401.377311 0.0011 MDMin: 92 12:16:54 -1401.377312 0.0010 MDMin: 93 12:16:55 -1401.377314 0.0010 MDMin: 94 12:16:55 -1401.377319 0.0010 Optimization terminated successfully. Current function value: 1401.372696 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8148533585683708 Migration Energy: 0.7580051851696226 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:16:58 -2743.758953 2.5134 MDMin: 1 12:16:59 -2744.179669 1.5879 MDMin: 2 12:17:00 -2744.558647 0.3144 MDMin: 3 12:17:01 -2744.647118 0.3026 MDMin: 4 12:17:03 -2744.677762 0.1870 MDMin: 5 12:17:04 -2744.698047 0.1109 MDMin: 6 12:17:05 -2744.708228 0.0698 MDMin: 7 12:17:06 -2744.716861 0.0843 MDMin: 8 12:17:07 -2744.721893 0.1306 MDMin: 9 12:17:08 -2744.726152 0.0507 MDMin: 10 12:17:09 -2744.728262 0.0423 MDMin: 11 12:17:10 -2744.730663 0.0587 MDMin: 12 12:17:11 -2744.733093 0.0806 MDMin: 13 12:17:12 -2744.734729 0.0928 MDMin: 14 12:17:13 -2744.735587 0.0349 MDMin: 15 12:17:14 -2744.736750 0.0281 MDMin: 16 12:17:15 -2744.738213 0.0382 MDMin: 17 12:17:16 -2744.739642 0.0591 MDMin: 18 12:17:18 -2744.740495 0.0423 MDMin: 19 12:17:19 -2744.741114 0.0207 MDMin: 20 12:17:20 -2744.741985 0.0203 MDMin: 21 12:17:21 -2744.743094 0.0304 MDMin: 22 12:17:22 -2744.744185 0.0504 MDMin: 23 12:17:23 -2744.744804 0.0407 MDMin: 24 12:17:25 -2744.745247 0.0169 MDMin: 25 12:17:25 -2744.745904 0.0161 MDMin: 26 12:17:26 -2744.746771 0.0215 MDMin: 27 12:17:27 -2744.747694 0.0449 MDMin: 28 12:17:28 -2744.748264 0.0440 MDMin: 29 12:17:28 -2744.748542 0.0142 MDMin: 30 12:17:30 -2744.749029 0.0139 MDMin: 31 12:17:31 -2744.749715 0.0131 MDMin: 32 12:17:32 -2744.750565 0.0135 MDMin: 33 12:17:34 -2744.751488 0.0308 MDMin: 34 12:17:36 -2744.752027 0.0571 MDMin: 35 12:17:37 -2744.752112 0.0297 MDMin: 36 12:17:37 -2744.752379 0.0172 MDMin: 37 12:17:38 -2744.752641 0.0120 MDMin: 38 12:17:39 -2744.752987 0.0121 MDMin: 39 12:17:39 -2744.753397 0.0165 MDMin: 40 12:17:40 -2744.753773 0.0252 MDMin: 41 12:17:41 -2744.753992 0.0157 MDMin: 42 12:17:42 -2744.754185 0.0097 MDMin: 43 12:17:43 -2744.754441 0.0102 MDMin: 44 12:17:44 -2744.754755 0.0136 MDMin: 45 12:17:45 -2744.755062 0.0203 MDMin: 46 12:17:46 -2744.755250 0.0172 MDMin: 47 12:17:47 -2744.755384 0.0091 MDMin: 48 12:17:48 -2744.755571 0.0082 MDMin: 49 12:17:48 -2744.755812 0.0090 MDMin: 50 12:17:49 -2744.756075 0.0167 MDMin: 51 12:17:51 -2744.756257 0.0190 MDMin: 52 12:17:52 -2744.756343 0.0074 MDMin: 53 12:17:52 -2744.756479 0.0074 MDMin: 54 12:17:54 -2744.756668 0.0069 MDMin: 55 12:17:54 -2744.756898 0.0082 MDMin: 56 12:17:55 -2744.757121 0.0203 MDMin: 57 12:17:55 -2744.757210 0.0118 MDMin: 58 12:17:56 -2744.757262 0.0063 MDMin: 59 12:17:57 -2744.757358 0.0061 MDMin: 60 12:17:58 -2744.757493 0.0059 MDMin: 61 12:17:59 -2744.757661 0.0055 MDMin: 62 12:17:59 -2744.757853 0.0064 MDMin: 63 12:18:00 -2744.758030 0.0219 MDMin: 64 12:18:00 -2744.758070 0.0051 MDMin: 65 12:18:02 -2744.758117 0.0047 MDMin: 66 12:18:03 -2744.758188 0.0047 MDMin: 67 12:18:04 -2744.758279 0.0047 MDMin: 68 12:18:05 -2744.758379 0.0089 MDMin: 69 12:18:06 -2744.758444 0.0143 MDMin: 70 12:18:07 -2744.758464 0.0040 MDMin: 71 12:18:08 -2744.758508 0.0041 MDMin: 72 12:18:09 -2744.758565 0.0046 MDMin: 73 12:18:10 -2744.758628 0.0068 MDMin: 74 12:18:11 -2744.758674 0.0098 MDMin: 75 12:18:12 -2744.758698 0.0036 MDMin: 76 12:18:13 -2744.758730 0.0034 MDMin: 77 12:18:15 -2744.758775 0.0034 MDMin: 78 12:18:15 -2744.758829 0.0055 MDMin: 79 12:18:16 -2744.758874 0.0091 MDMin: 80 12:18:17 -2744.758893 0.0032 MDMin: 81 12:18:18 -2744.758915 0.0030 MDMin: 82 12:18:18 -2744.758946 0.0029 MDMin: 83 12:18:19 -2744.758985 0.0035 MDMin: 84 12:18:19 -2744.759021 0.0076 MDMin: 85 12:18:20 -2744.759039 0.0040 MDMin: 86 12:18:22 -2744.759052 0.0027 MDMin: 87 12:18:23 -2744.759073 0.0027 MDMin: 88 12:18:24 -2744.759100 0.0025 MDMin: 89 12:18:25 -2744.759132 0.0039 MDMin: 90 12:18:26 -2744.759156 0.0074 MDMin: 91 12:18:27 -2744.759164 0.0024 MDMin: 92 12:18:28 -2744.759179 0.0024 MDMin: 93 12:18:29 -2744.759200 0.0023 MDMin: 94 12:18:30 -2744.759226 0.0022 MDMin: 95 12:18:31 -2744.759257 0.0022 MDMin: 96 12:18:32 -2744.759287 0.0062 MDMin: 97 12:18:34 -2744.759295 0.0034 MDMin: 98 12:18:35 -2744.759299 0.0020 MDMin: 99 12:18:36 -2744.759307 0.0020 MDMin: 100 12:18:37 -2744.759319 0.0019 MDMin: 101 12:18:37 -2744.759333 0.0018 MDMin: 102 12:18:38 -2744.759348 0.0032 MDMin: 103 12:18:39 -2744.759357 0.0027 MDMin: 104 12:18:40 -2744.759361 0.0018 MDMin: 105 12:18:41 -2744.759369 0.0017 MDMin: 106 12:18:42 -2744.759379 0.0017 MDMin: 107 12:18:43 -2744.759393 0.0017 MDMin: 108 12:18:44 -2744.759407 0.0038 MDMin: 109 12:18:45 -2744.759414 0.0047 MDMin: 110 12:18:47 -2744.759416 0.0026 MDMin: 111 12:18:48 -2744.759420 0.0015 MDMin: 112 12:18:48 -2744.759425 0.0015 MDMin: 113 12:18:49 -2744.759431 0.0014 MDMin: 114 12:18:50 -2744.759439 0.0021 MDMin: 115 12:18:50 -2744.759444 0.0028 MDMin: 116 12:18:51 -2744.759448 0.0014 MDMin: 117 12:18:52 -2744.759452 0.0013 MDMin: 118 12:18:53 -2744.759458 0.0014 MDMin: 119 12:18:54 -2744.759464 0.0020 MDMin: 120 12:18:55 -2744.759470 0.0025 MDMin: 121 12:18:56 -2744.759472 0.0012 MDMin: 122 12:18:57 -2744.759476 0.0013 MDMin: 123 12:18:58 -2744.759481 0.0012 MDMin: 124 12:18:59 -2744.759487 0.0015 MDMin: 125 12:19:00 -2744.759492 0.0026 MDMin: 126 12:19:01 -2744.759494 0.0012 MDMin: 127 12:19:02 -2744.759497 0.0011 MDMin: 128 12:19:02 -2744.759502 0.0011 MDMin: 129 12:19:03 -2744.759507 0.0013 MDMin: 130 12:19:04 -2744.759512 0.0022 MDMin: 131 12:19:05 -2744.759514 0.0011 MDMin: 132 12:19:05 -2744.759516 0.0011 MDMin: 133 12:19:06 -2744.759520 0.0011 MDMin: 134 12:19:07 -2744.759524 0.0013 MDMin: 135 12:19:08 -2744.759528 0.0021 MDMin: 136 12:19:09 -2744.759530 0.0013 MDMin: 137 12:19:10 -2744.759532 0.0010 MDMin: 138 12:19:10 -2744.759535 0.0010 MDMin: 139 12:19:11 -2744.759538 0.0014 MDMin: 140 12:19:12 -2744.759542 0.0024 MDMin: 141 12:19:13 -2744.759544 0.0022 MDMin: 142 12:19:14 -2744.759546 0.0009 Optimization terminated successfully. Current function value: 2744.754818 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8118585688116582 Migration Energy: 0.7620747548908184 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:19:18 -4747.821189 2.5176 MDMin: 1 12:19:18 -4748.243177 1.5893 MDMin: 2 12:19:19 -4748.622525 0.3150 MDMin: 3 12:19:20 -4748.710891 0.3036 MDMin: 4 12:19:21 -4748.741671 0.1866 MDMin: 5 12:19:22 -4748.761973 0.1122 MDMin: 6 12:19:23 -4748.772194 0.0699 MDMin: 7 12:19:24 -4748.780790 0.0854 MDMin: 8 12:19:25 -4748.785731 0.1304 MDMin: 9 12:19:26 -4748.789953 0.0491 MDMin: 10 12:19:28 -4748.792016 0.0424 MDMin: 11 12:19:29 -4748.794332 0.0596 MDMin: 12 12:19:29 -4748.796598 0.0820 MDMin: 13 12:19:30 -4748.798029 0.0863 MDMin: 14 12:19:31 -4748.798795 0.0317 MDMin: 15 12:19:32 -4748.799861 0.0267 MDMin: 16 12:19:33 -4748.801189 0.0369 MDMin: 17 12:19:35 -4748.802448 0.0584 MDMin: 18 12:19:35 -4748.803142 0.0371 MDMin: 19 12:19:37 -4748.803666 0.0186 MDMin: 20 12:19:38 -4748.804415 0.0188 MDMin: 21 12:19:39 -4748.805360 0.0280 MDMin: 22 12:19:39 -4748.806273 0.0476 MDMin: 23 12:19:40 -4748.806761 0.0349 MDMin: 24 12:19:41 -4748.807125 0.0148 MDMin: 25 12:19:42 -4748.807669 0.0145 MDMin: 26 12:19:42 -4748.808385 0.0194 MDMin: 27 12:19:44 -4748.809143 0.0402 MDMin: 28 12:19:44 -4748.809602 0.0387 MDMin: 29 12:19:45 -4748.809827 0.0120 MDMin: 30 12:19:46 -4748.810229 0.0117 MDMin: 31 12:19:47 -4748.810798 0.0109 MDMin: 32 12:19:48 -4748.811508 0.0111 MDMin: 33 12:19:48 -4748.812299 0.0218 MDMin: 34 12:19:49 -4748.812832 0.0510 MDMin: 35 12:19:50 -4748.812918 0.0228 MDMin: 36 12:19:50 -4748.813176 0.0157 MDMin: 37 12:19:50 -4748.813401 0.0100 MDMin: 38 12:19:51 -4748.813690 0.0096 MDMin: 39 12:19:52 -4748.814037 0.0133 MDMin: 40 12:19:53 -4748.814375 0.0178 MDMin: 41 12:19:54 -4748.814599 0.0151 MDMin: 42 12:19:56 -4748.814776 0.0079 MDMin: 43 12:19:57 -4748.815006 0.0085 MDMin: 44 12:19:58 -4748.815292 0.0094 MDMin: 45 12:19:58 -4748.815589 0.0154 MDMin: 46 12:19:59 -4748.815794 0.0133 MDMin: 47 12:20:00 -4748.815929 0.0077 MDMin: 48 12:20:01 -4748.816111 0.0069 MDMin: 49 12:20:03 -4748.816350 0.0076 MDMin: 50 12:20:04 -4748.816616 0.0103 MDMin: 51 12:20:05 -4748.816817 0.0143 MDMin: 52 12:20:06 -4748.816920 0.0064 MDMin: 53 12:20:07 -4748.817064 0.0066 MDMin: 54 12:20:08 -4748.817262 0.0061 MDMin: 55 12:20:09 -4748.817496 0.0077 MDMin: 56 12:20:10 -4748.817698 0.0125 MDMin: 57 12:20:11 -4748.817787 0.0062 MDMin: 58 12:20:12 -4748.817894 0.0057 MDMin: 59 12:20:12 -4748.818044 0.0058 MDMin: 60 12:20:13 -4748.818226 0.0055 MDMin: 61 12:20:14 -4748.818398 0.0079 MDMin: 62 12:20:14 -4748.818488 0.0054 MDMin: 63 12:20:15 -4748.818563 0.0053 MDMin: 64 12:20:16 -4748.818671 0.0051 MDMin: 65 12:20:16 -4748.818811 0.0052 MDMin: 66 12:20:17 -4748.818965 0.0053 MDMin: 67 12:20:18 -4748.819075 0.0069 MDMin: 68 12:20:19 -4748.819125 0.0047 MDMin: 69 12:20:20 -4748.819207 0.0046 MDMin: 70 12:20:21 -4748.819321 0.0046 MDMin: 71 12:20:22 -4748.819462 0.0060 MDMin: 72 12:20:23 -4748.819605 0.0151 MDMin: 73 12:20:24 -4748.819667 0.0126 MDMin: 74 12:20:25 -4748.819698 0.0042 MDMin: 75 12:20:25 -4748.819759 0.0041 MDMin: 76 12:20:26 -4748.819847 0.0040 MDMin: 77 12:20:27 -4748.819956 0.0051 MDMin: 78 12:20:28 -4748.820067 0.0147 MDMin: 79 12:20:28 -4748.820118 0.0118 MDMin: 80 12:20:29 -4748.820142 0.0038 MDMin: 81 12:20:30 -4748.820191 0.0036 MDMin: 82 12:20:31 -4748.820260 0.0036 MDMin: 83 12:20:31 -4748.820345 0.0059 MDMin: 84 12:20:32 -4748.820428 0.0139 MDMin: 85 12:20:34 -4748.820464 0.0088 MDMin: 86 12:20:34 -4748.820488 0.0033 MDMin: 87 12:20:35 -4748.820528 0.0032 MDMin: 88 12:20:36 -4748.820586 0.0032 MDMin: 89 12:20:36 -4748.820658 0.0032 MDMin: 90 12:20:37 -4748.820738 0.0084 MDMin: 91 12:20:38 -4748.820786 0.0153 MDMin: 92 12:20:39 -4748.820795 0.0076 MDMin: 93 12:20:39 -4748.820821 0.0041 MDMin: 94 12:20:40 -4748.820849 0.0033 MDMin: 95 12:20:41 -4748.820883 0.0032 MDMin: 96 12:20:42 -4748.820922 0.0053 MDMin: 97 12:20:42 -4748.820955 0.0062 MDMin: 98 12:20:43 -4748.820978 0.0040 MDMin: 99 12:20:44 -4748.821001 0.0027 MDMin: 100 12:20:45 -4748.821030 0.0031 MDMin: 101 12:20:45 -4748.821063 0.0040 MDMin: 102 12:20:46 -4748.821093 0.0059 MDMin: 103 12:20:47 -4748.821112 0.0032 MDMin: 104 12:20:48 -4748.821131 0.0025 MDMin: 105 12:20:49 -4748.821155 0.0024 MDMin: 106 12:20:50 -4748.821184 0.0038 MDMin: 107 12:20:51 -4748.821210 0.0047 MDMin: 108 12:20:52 -4748.821227 0.0035 MDMin: 109 12:20:53 -4748.821242 0.0022 MDMin: 110 12:20:53 -4748.821263 0.0023 MDMin: 111 12:20:54 -4748.821287 0.0027 MDMin: 112 12:20:55 -4748.821310 0.0046 MDMin: 113 12:20:55 -4748.821325 0.0029 MDMin: 114 12:20:56 -4748.821338 0.0020 MDMin: 115 12:20:56 -4748.821355 0.0021 MDMin: 116 12:20:57 -4748.821375 0.0026 MDMin: 117 12:20:58 -4748.821396 0.0034 MDMin: 118 12:20:58 -4748.821410 0.0035 MDMin: 119 12:20:59 -4748.821420 0.0020 MDMin: 120 12:21:00 -4748.821434 0.0019 MDMin: 121 12:21:01 -4748.821451 0.0019 MDMin: 122 12:21:02 -4748.821470 0.0033 MDMin: 123 12:21:02 -4748.821484 0.0032 MDMin: 124 12:21:03 -4748.821492 0.0018 MDMin: 125 12:21:04 -4748.821503 0.0018 MDMin: 126 12:21:04 -4748.821518 0.0017 MDMin: 127 12:21:05 -4748.821536 0.0022 MDMin: 128 12:21:06 -4748.821550 0.0040 MDMin: 129 12:21:06 -4748.821556 0.0017 MDMin: 130 12:21:07 -4748.821565 0.0017 MDMin: 131 12:21:09 -4748.821578 0.0017 MDMin: 132 12:21:10 -4748.821593 0.0020 MDMin: 133 12:21:10 -4748.821606 0.0032 MDMin: 134 12:21:11 -4748.821613 0.0016 MDMin: 135 12:21:12 -4748.821619 0.0016 MDMin: 136 12:21:13 -4748.821628 0.0016 MDMin: 137 12:21:14 -4748.821640 0.0016 MDMin: 138 12:21:15 -4748.821652 0.0028 MDMin: 139 12:21:15 -4748.821659 0.0019 MDMin: 140 12:21:16 -4748.821664 0.0015 MDMin: 141 12:21:18 -4748.821671 0.0015 MDMin: 142 12:21:19 -4748.821680 0.0015 MDMin: 143 12:21:20 -4748.821692 0.0015 MDMin: 144 12:21:21 -4748.821702 0.0031 MDMin: 145 12:21:22 -4748.821705 0.0014 MDMin: 146 12:21:23 -4748.821711 0.0014 MDMin: 147 12:21:24 -4748.821718 0.0014 MDMin: 148 12:21:25 -4748.821728 0.0013 MDMin: 149 12:21:25 -4748.821737 0.0023 MDMin: 150 12:21:26 -4748.821741 0.0014 MDMin: 151 12:21:26 -4748.821744 0.0013 MDMin: 152 12:21:27 -4748.821749 0.0013 MDMin: 153 12:21:28 -4748.821756 0.0013 MDMin: 154 12:21:29 -4748.821765 0.0013 MDMin: 155 12:21:29 -4748.821772 0.0023 MDMin: 156 12:21:30 -4748.821774 0.0012 MDMin: 157 12:21:31 -4748.821778 0.0012 MDMin: 158 12:21:32 -4748.821784 0.0012 MDMin: 159 12:21:32 -4748.821791 0.0014 MDMin: 160 12:21:33 -4748.821799 0.0032 MDMin: 161 12:21:33 -4748.821802 0.0027 MDMin: 162 12:21:34 -4748.821804 0.0012 MDMin: 163 12:21:35 -4748.821807 0.0019 MDMin: 164 12:21:36 -4748.821812 0.0023 MDMin: 165 12:21:36 -4748.821817 0.0035 MDMin: 166 12:21:37 -4748.821822 0.0040 MDMin: 167 12:21:37 -4748.821827 0.0026 MDMin: 168 12:21:38 -4748.821830 0.0011 MDMin: 169 12:21:39 -4748.821833 0.0015 MDMin: 170 12:21:39 -4748.821837 0.0020 MDMin: 171 12:21:40 -4748.821840 0.0020 MDMin: 172 12:21:41 -4748.821842 0.0015 MDMin: 173 12:21:41 -4748.821844 0.0010 MDMin: 174 12:21:42 -4748.821847 0.0016 MDMin: 175 12:21:43 -4748.821850 0.0020 MDMin: 176 12:21:43 -4748.821853 0.0013 MDMin: 177 12:21:44 -4748.821855 0.0011 MDMin: 178 12:21:45 -4748.821857 0.0018 MDMin: 179 12:21:45 -4748.821859 0.0018 MDMin: 180 12:21:46 -4748.821862 0.0010 MDMin: 181 12:21:47 -4748.821864 0.0016 MDMin: 182 12:21:47 -4748.821866 0.0017 MDMin: 183 12:21:48 -4748.821868 0.0010 MDMin: 184 12:21:49 -4748.821870 0.0010 MDMin: 185 12:21:49 -4748.821872 0.0019 MDMin: 186 12:21:50 -4748.821874 0.0017 MDMin: 187 12:21:51 -4748.821876 0.0009 Optimization terminated successfully. Current function value: 4748.817107 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8105162599304094 Migration Energy: 0.7645857776660705 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7580051851696226, 1.8148533585683708] [5, 0.7620747548908184, 1.8118585688116582] [6, 0.7645857776660705, 1.8105162599304094] [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: [0.7580051851696226, 0.7620747548908184] Fitting Results: (array([ 0.76634447, -0.53371406]), 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: [0.7620747548908184, 0.7645857776660705] Fitting Results: (array([ 0.76803498, -0.74502874]), 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: [0.7580051851696226, 0.7620747548908184, 0.7645857776660705] Fitting Results: (array([ 0.76708798, -0.58745095]), array([1.54892877e-07]), 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: [1.8148533585683708, 1.8118585688116582] Fitting Results: (array([1.80871649, 0.39275931]), 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: [1.8118585688116582, 1.8105162599304094] Fitting Results: (array([1.80867243, 0.39826747]), 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: [1.8148533585683708, 1.8118585688116582, 1.8105162599304094] Fitting Results: (array([1.80869711, 0.39416003]), array([1.05240984e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7680349847749334, 0.0009470092206953495] Vacancy Formation Energy: [1.8086724290495733, 2.4684875087555014e-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" 0.7680349847749334 "source-unit" "eV" "source-std-uncert-value" 0.0009470092206953495 } "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" 3.976400005817414 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } } { "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" 1.8086724290495733 "source-unit" "eV" "source-std-uncert-value" 2.4684875087555014e-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" 3.976400005817414 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -22.02267536000014 "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" 3.976400005817414 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.976400005817414 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.976400005817414 "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" [ "Pt" ] } } ]