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 Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 fcc [3.917386054992676] 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 12:15:35 -1466.998965 4.4544 MDMin: 1 12:15:35 -1468.088218 1.5452 MDMin: 2 12:15:36 -1468.407471 1.2636 MDMin: 3 12:15:36 -1468.540905 0.5119 MDMin: 4 12:15:36 -1468.572780 0.5738 MDMin: 5 12:15:36 -1468.596214 0.2762 MDMin: 6 12:15:37 -1468.611993 0.2818 MDMin: 7 12:15:37 -1468.621049 0.2204 MDMin: 8 12:15:37 -1468.630653 0.1340 MDMin: 9 12:15:37 -1468.639707 0.2240 MDMin: 10 12:15:38 -1468.642880 0.2674 MDMin: 11 12:15:38 -1468.644111 0.0961 MDMin: 12 12:15:38 -1468.647175 0.1532 MDMin: 13 12:15:38 -1468.649893 0.1294 MDMin: 14 12:15:39 -1468.651027 0.0885 MDMin: 15 12:15:39 -1468.651880 0.0779 MDMin: 16 12:15:39 -1468.653378 0.1267 MDMin: 17 12:15:39 -1468.654731 0.1075 MDMin: 18 12:15:39 -1468.655386 0.0783 MDMin: 19 12:15:39 -1468.655871 0.0688 MDMin: 20 12:15:40 -1468.656808 0.0545 MDMin: 21 12:15:40 -1468.657805 0.0685 MDMin: 22 12:15:40 -1468.658240 0.0535 MDMin: 23 12:15:40 -1468.658492 0.0403 MDMin: 24 12:15:41 -1468.659113 0.0356 MDMin: 25 12:15:41 -1468.659938 0.0362 MDMin: 26 12:15:41 -1468.660298 0.0707 MDMin: 27 12:15:41 -1468.660435 0.0251 MDMin: 28 12:15:42 -1468.660688 0.0237 MDMin: 29 12:15:42 -1468.661082 0.0245 MDMin: 30 12:15:43 -1468.661320 0.0384 MDMin: 31 12:15:43 -1468.661415 0.0182 MDMin: 32 12:15:43 -1468.661528 0.0171 MDMin: 33 12:15:44 -1468.661747 0.0166 MDMin: 34 12:15:44 -1468.661946 0.0269 MDMin: 35 12:15:45 -1468.662026 0.0170 MDMin: 36 12:15:45 -1468.662080 0.0152 MDMin: 37 12:15:45 -1468.662219 0.0188 MDMin: 38 12:15:45 -1468.662411 0.0253 MDMin: 39 12:15:45 -1468.662504 0.0297 MDMin: 40 12:15:46 -1468.662540 0.0318 MDMin: 41 12:15:46 -1468.662599 0.0356 MDMin: 42 12:15:46 -1468.662700 0.0433 MDMin: 43 12:15:46 -1468.662774 0.0508 MDMin: 44 12:15:47 -1468.662808 0.0549 MDMin: 45 12:15:47 -1468.662836 0.0587 MDMin: 46 12:15:47 -1468.662901 0.0685 MDMin: 47 12:15:47 -1468.662980 0.0834 MDMin: 48 12:15:48 -1468.663021 0.0930 MDMin: 49 12:15:48 -1468.663042 0.0985 MDMin: 50 12:15:49 -1468.663080 0.1091 MDMin: 51 12:15:49 -1468.663133 0.1258 MDMin: 52 12:15:50 -1468.663171 0.1390 MDMin: 53 12:15:50 -1468.663192 0.1471 MDMin: 54 12:15:51 -1468.663216 0.1563 MDMin: 55 12:15:51 -1468.663254 0.1712 MDMin: 56 12:15:52 -1468.663290 0.1852 MDMin: 57 12:15:52 -1468.663312 0.1938 MDMin: 58 12:15:53 -1468.663331 0.2008 MDMin: 59 12:15:53 -1468.663361 0.2111 MDMin: 60 12:15:54 -1468.663394 0.2207 MDMin: 61 12:15:55 -1468.663417 0.2258 MDMin: 62 12:15:55 -1468.663434 0.2290 MDMin: 63 12:15:56 -1468.663460 0.2323 MDMin: 64 12:15:56 -1468.663490 0.2340 MDMin: 65 12:15:56 -1468.663512 0.2335 MDMin: 66 12:15:57 -1468.663528 0.2254 MDMin: 67 12:15:57 -1468.663551 0.2035 MDMin: 68 12:15:58 -1468.663579 0.1876 MDMin: 69 12:15:58 -1468.663601 0.1865 MDMin: 70 12:15:59 -1468.663617 0.1957 MDMin: 71 12:15:59 -1468.663638 0.2075 MDMin: 72 12:16:00 -1468.663664 0.2221 MDMin: 73 12:16:00 -1468.663685 0.2335 MDMin: 74 12:16:01 -1468.663701 0.2417 MDMin: 75 12:16:01 -1468.663721 0.2508 MDMin: 76 12:16:02 -1468.663745 0.2608 MDMin: 77 12:16:02 -1468.663766 0.2677 MDMin: 78 12:16:03 -1468.663782 0.2719 MDMin: 79 12:16:03 -1468.663801 0.2754 MDMin: 80 12:16:04 -1468.663825 0.2778 MDMin: 81 12:16:05 -1468.663845 0.2781 MDMin: 82 12:16:05 -1468.663861 0.2773 MDMin: 83 12:16:06 -1468.663879 0.2753 MDMin: 84 12:16:06 -1468.663902 0.2713 MDMin: 85 12:16:07 -1468.663922 0.2667 MDMin: 86 12:16:07 -1468.663938 0.2626 MDMin: 87 12:16:08 -1468.663956 0.2577 MDMin: 88 12:16:09 -1468.663978 0.2506 MDMin: 89 12:16:09 -1468.663998 0.2438 MDMin: 90 12:16:10 -1468.664014 0.2387 MDMin: 91 12:16:11 -1468.664031 0.2328 MDMin: 92 12:16:11 -1468.664053 0.2248 MDMin: 93 12:16:12 -1468.664074 0.2177 MDMin: 94 12:16:13 -1468.664089 0.2102 MDMin: 95 12:16:13 -1468.664106 0.1838 MDMin: 96 12:16:14 -1468.664128 0.1633 MDMin: 97 12:16:15 -1468.664148 0.1513 MDMin: 98 12:16:15 -1468.664163 0.1437 MDMin: 99 12:16:16 -1468.664179 0.1358 MDMin: 100 12:16:16 -1468.664202 0.1258 MDMin: 101 12:16:17 -1468.664222 0.1178 MDMin: 102 12:16:18 -1468.664236 0.1124 MDMin: 103 12:16:18 -1468.664253 0.1064 MDMin: 104 12:16:18 -1468.664276 0.0986 MDMin: 105 12:16:18 -1468.664295 0.0924 MDMin: 106 12:16:18 -1468.664309 0.0883 MDMin: 107 12:16:19 -1468.664326 0.0836 MDMin: 108 12:16:19 -1468.664349 0.0773 MDMin: 109 12:16:19 -1468.664369 0.0724 MDMin: 110 12:16:20 -1468.664382 0.0692 MDMin: 111 12:16:20 -1468.664399 0.0655 MDMin: 112 12:16:21 -1468.664422 0.0605 MDMin: 113 12:16:22 -1468.664442 0.0566 MDMin: 114 12:16:22 -1468.664455 0.0542 MDMin: 115 12:16:23 -1468.664472 0.0513 MDMin: 116 12:16:23 -1468.664495 0.0473 MDMin: 117 12:16:24 -1468.664515 0.0443 MDMin: 118 12:16:25 -1468.664528 0.0424 MDMin: 119 12:16:25 -1468.664544 0.0401 MDMin: 120 12:16:26 -1468.664568 0.0370 MDMin: 121 12:16:27 -1468.664588 0.0347 MDMin: 122 12:16:27 -1468.664600 0.0342 MDMin: 123 12:16:28 -1468.664616 0.0340 MDMin: 124 12:16:29 -1468.664640 0.0338 MDMin: 125 12:16:30 -1468.664659 0.0335 MDMin: 126 12:16:31 -1468.664672 0.0334 MDMin: 127 12:16:33 -1468.664688 0.0332 MDMin: 128 12:16:34 -1468.664711 0.0330 MDMin: 129 12:16:35 -1468.664731 0.0327 MDMin: 130 12:16:36 -1468.664744 0.0326 MDMin: 131 12:16:37 -1468.664758 0.0324 MDMin: 132 12:16:38 -1468.664781 0.0321 MDMin: 133 12:16:40 -1468.664192 0.1158 MDMin: 134 12:16:41 -1468.663806 0.0937 MDMin: 135 12:16:42 -1468.663221 0.0807 MDMin: 136 12:16:44 -1468.662811 0.0798 MDMin: 137 12:16:46 -1468.662573 0.0794 MDMin: 138 12:16:47 -1468.662227 0.0794 MDMin: 139 12:16:49 -1468.661754 0.0796 MDMin: 140 12:16:51 -1468.661423 0.0801 MDMin: 141 12:16:53 -1468.661228 0.0797 MDMin: 142 12:16:55 -1468.660974 0.0797 MDMin: 143 12:16:56 -1468.660631 0.0799 MDMin: 144 12:16:58 -1468.660376 0.0805 MDMin: 145 12:17:00 -1468.660221 0.0787 MDMin: 146 12:17:01 -1468.660049 0.0778 MDMin: 147 12:17:03 -1468.659817 0.0786 MDMin: 148 12:17:04 -1468.659631 0.0821 MDMin: 149 12:17:06 -1468.659516 0.0801 MDMin: 150 12:17:08 -1468.659406 0.0854 MDMin: 151 12:17:09 -1468.659263 0.0932 MDMin: 152 12:17:11 -1468.659140 0.1052 MDMin: 153 12:17:12 -1468.659064 0.1065 MDMin: 154 12:17:13 -1468.659002 0.1116 MDMin: 155 12:17:15 -1468.658926 0.1188 MDMin: 156 12:17:16 -1468.658861 0.1408 MDMin: 157 12:17:18 -1468.658822 0.1371 MDMin: 158 12:17:20 -1468.658795 0.1366 MDMin: 159 12:17:22 -1468.658768 0.1428 MDMin: 160 12:17:23 -1468.658750 0.2051 MDMin: 161 12:17:24 -1468.658744 0.2141 MDMin: 162 12:17:25 -1468.658745 0.1585 MDMin: 163 12:17:26 -1468.658752 0.1732 MDMin: 164 12:17:27 -1468.658771 0.2569 MDMin: 165 12:17:28 -1468.658794 0.2816 MDMin: 166 12:17:30 -1468.658818 0.2118 MDMin: 167 12:17:32 -1468.658851 0.2131 MDMin: 168 12:17:33 -1468.658897 0.2927 MDMin: 169 12:17:34 -1468.658946 0.3327 MDMin: 170 12:17:36 -1468.658992 0.2682 MDMin: 171 12:17:37 -1468.659045 0.2482 MDMin: 172 12:17:39 -1468.659112 0.3133 MDMin: 173 12:17:41 -1468.659182 0.3608 MDMin: 174 12:17:42 -1468.659241 0.3093 MDMin: 175 12:17:42 -1468.659298 0.2727 MDMin: 176 12:17:44 -1468.659364 0.3177 MDMin: 177 12:17:45 -1468.659427 0.3630 MDMin: 178 12:17:46 -1468.659483 0.3234 MDMin: 179 12:17:47 -1468.659537 0.2806 MDMin: 180 12:17:48 -1468.659597 0.2990 MDMin: 181 12:17:49 -1468.659659 0.3363 MDMin: 182 12:17:50 -1468.659714 0.3123 MDMin: 183 12:17:51 -1468.659768 0.3062 MDMin: 184 12:17:53 -1468.659827 0.3079 MDMin: 185 12:17:54 -1468.659888 0.3359 MDMin: 186 12:17:55 -1468.659945 0.3220 MDMin: 187 12:17:57 -1468.659998 0.3024 MDMin: 188 12:17:58 -1468.660057 0.2977 MDMin: 189 12:17:58 -1468.660119 0.3231 MDMin: 190 12:17:59 -1468.660176 0.3095 MDMin: 191 12:17:59 -1468.660230 0.2786 MDMin: 192 12:18:00 -1468.660289 0.2711 MDMin: 193 12:18:02 -1468.660353 0.2976 MDMin: 194 12:18:03 -1468.660411 0.2862 MDMin: 195 12:18:03 -1468.660464 0.2478 MDMin: 196 12:18:04 -1468.660524 0.2400 MDMin: 197 12:18:05 -1468.660588 0.2676 MDMin: 198 12:18:06 -1468.660646 0.2542 MDMin: 199 12:18:07 -1468.660699 0.1918 MDMin: 200 12:18:09 -1468.660758 0.1887 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.792756 Iterations: 14 Function evaluations: 28 Formation Energy: 1.2127380589345194 Migration Energy: 1.2893515491584822 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:18:15 -2874.826131 4.4579 MDMin: 1 12:18:16 -2875.916657 1.5433 MDMin: 2 12:18:20 -2876.235488 1.2632 MDMin: 3 12:18:22 -2876.368745 0.5120 MDMin: 4 12:18:24 -2876.401289 0.5710 MDMin: 5 12:18:26 -2876.424608 0.2751 MDMin: 6 12:18:28 -2876.440675 0.2873 MDMin: 7 12:18:29 -2876.449891 0.2240 MDMin: 8 12:18:29 -2876.459520 0.1354 MDMin: 9 12:18:31 -2876.468614 0.2255 MDMin: 10 12:18:33 -2876.471819 0.2384 MDMin: 11 12:18:35 -2876.473046 0.1577 MDMin: 12 12:18:37 -2876.476212 0.1395 MDMin: 13 12:18:38 -2876.479116 0.1216 MDMin: 14 12:18:39 -2876.480396 0.1282 MDMin: 15 12:18:40 -2876.481205 0.0913 MDMin: 16 12:18:42 -2876.482745 0.1291 MDMin: 17 12:18:44 -2876.484411 0.1236 MDMin: 18 12:18:46 -2876.485239 0.0769 MDMin: 19 12:18:47 -2876.485727 0.0703 MDMin: 20 12:18:49 -2876.486673 0.0579 MDMin: 21 12:18:49 -2876.487818 0.0566 MDMin: 22 12:18:51 -2876.488345 0.0595 MDMin: 23 12:18:53 -2876.488609 0.0404 MDMin: 24 12:18:54 -2876.489293 0.0353 MDMin: 25 12:18:56 -2876.490270 0.0344 MDMin: 26 12:18:57 -2876.490845 0.0911 MDMin: 27 12:18:58 -2876.491010 0.0242 MDMin: 28 12:18:59 -2876.491154 0.0227 MDMin: 29 12:19:00 -2876.491555 0.0201 MDMin: 30 12:19:02 -2876.492146 0.0203 MDMin: 31 12:19:03 -2876.492646 0.0681 MDMin: 32 12:19:05 -2876.492754 0.0346 MDMin: 33 12:19:07 -2876.492831 0.0137 MDMin: 34 12:19:08 -2876.493031 0.0164 MDMin: 35 12:19:10 -2876.493322 0.0228 MDMin: 36 12:19:11 -2876.493494 0.0516 MDMin: 37 12:19:12 -2876.493552 0.0265 MDMin: 38 12:19:14 -2876.493615 0.0282 MDMin: 39 12:19:15 -2876.493760 0.0327 MDMin: 40 12:19:16 -2876.493939 0.0394 MDMin: 41 12:19:17 -2876.494018 0.0431 MDMin: 42 12:19:18 -2876.494055 0.0451 MDMin: 43 12:19:19 -2876.494146 0.0503 MDMin: 44 12:19:20 -2876.494282 0.0594 MDMin: 45 12:19:21 -2876.494371 0.0668 MDMin: 46 12:19:23 -2876.494406 0.0702 MDMin: 47 12:19:25 -2876.494439 0.0736 MDMin: 48 12:19:27 -2876.494516 0.0821 MDMin: 49 12:19:29 -2876.494614 0.0947 MDMin: 50 12:19:30 -2876.494666 0.1025 MDMin: 51 12:19:32 -2876.494691 0.1066 MDMin: 52 12:19:33 -2876.494735 0.1143 MDMin: 53 12:19:34 -2876.494801 0.1264 MDMin: 54 12:19:36 -2876.494849 0.1361 MDMin: 55 12:19:37 -2876.494875 0.1415 MDMin: 56 12:19:38 -2876.494903 0.1477 MDMin: 57 12:19:39 -2876.494950 0.1578 MDMin: 58 12:19:41 -2876.494996 0.1677 MDMin: 59 12:19:43 -2876.495023 0.1735 MDMin: 60 12:19:44 -2876.495045 0.1794 MDMin: 61 12:19:46 -2876.495083 0.1971 MDMin: 62 12:19:47 -2876.495125 0.2178 MDMin: 63 12:19:48 -2876.495152 0.2315 MDMin: 64 12:19:49 -2876.495172 0.2413 MDMin: 65 12:19:51 -2876.495204 0.2555 MDMin: 66 12:19:52 -2876.495241 0.2709 MDMin: 67 12:19:53 -2876.495268 0.2799 MDMin: 68 12:19:56 -2876.495286 0.2849 MDMin: 69 12:19:57 -2876.495314 0.2900 MDMin: 70 12:19:58 -2876.495349 0.2922 MDMin: 71 12:19:59 -2876.495373 0.2911 MDMin: 72 12:20:01 -2876.495390 0.2891 MDMin: 73 12:20:02 -2876.495417 0.2840 MDMin: 74 12:20:03 -2876.495450 0.2748 MDMin: 75 12:20:04 -2876.495473 0.2676 MDMin: 76 12:20:05 -2876.495489 0.2625 MDMin: 77 12:20:06 -2876.495515 0.2529 MDMin: 78 12:20:07 -2876.495549 0.2398 MDMin: 79 12:20:08 -2876.495571 0.2318 MDMin: 80 12:20:09 -2876.495585 0.2268 MDMin: 81 12:20:11 -2876.495612 0.2167 MDMin: 82 12:20:12 -2876.495650 0.2030 MDMin: 83 12:20:13 -2876.495671 0.1959 MDMin: 84 12:20:13 -2876.495683 0.1921 MDMin: 85 12:20:14 -2876.495712 0.1827 MDMin: 86 12:20:14 -2876.495758 0.1214 MDMin: 87 12:20:15 -2876.495783 0.1231 MDMin: 88 12:20:16 -2876.495794 0.1186 MDMin: 89 12:20:17 -2876.495821 0.1086 MDMin: 90 12:20:19 -2876.495864 0.1156 MDMin: 91 12:20:20 -2876.495891 0.2306 MDMin: 92 12:20:21 -2876.495903 0.0838 MDMin: 93 12:20:24 -2876.495918 0.0799 MDMin: 94 12:20:25 -2876.495949 0.1024 MDMin: 95 12:20:26 -2876.495978 0.2256 MDMin: 96 12:20:28 -2876.495991 0.1200 MDMin: 97 12:20:29 -2876.496002 0.0613 MDMin: 98 12:20:30 -2876.496029 0.0561 MDMin: 99 12:20:31 -2876.496070 0.1519 MDMin: 100 12:20:32 -2876.496090 0.1985 MDMin: 101 12:20:33 -2876.496100 0.0447 MDMin: 102 12:20:35 -2876.496118 0.0422 MDMin: 103 12:20:37 -2876.496149 0.0884 MDMin: 104 12:20:38 -2876.496171 0.1480 MDMin: 105 12:20:40 -2876.496183 0.0554 MDMin: 106 12:20:41 -2876.496195 0.0345 MDMin: 107 12:20:42 -2876.496222 0.0556 MDMin: 108 12:20:44 -2876.496251 0.1412 MDMin: 109 12:20:45 -2876.496266 0.1047 MDMin: 110 12:20:46 -2876.496276 0.0337 MDMin: 111 12:20:47 -2876.496299 0.0364 MDMin: 112 12:20:48 -2876.496333 0.1154 MDMin: 113 12:20:49 -2876.496085 0.1431 MDMin: 114 12:20:50 -2876.495774 0.0933 MDMin: 115 12:20:52 -2876.495254 0.1352 MDMin: 116 12:20:52 -2876.494774 0.2141 MDMin: 117 12:20:54 -2876.494485 0.1325 MDMin: 118 12:20:55 -2876.494233 0.0690 MDMin: 119 12:20:57 -2876.493785 0.1059 MDMin: 120 12:20:58 -2876.493325 0.2124 MDMin: 121 12:20:59 -2876.493066 0.1691 MDMin: 122 12:21:00 -2876.492888 0.0700 MDMin: 123 12:21:02 -2876.492539 0.0849 MDMin: 124 12:21:03 -2876.492129 0.2094 MDMin: 125 12:21:04 -2876.491906 0.2210 MDMin: 126 12:21:05 -2876.491776 0.0714 MDMin: 127 12:21:07 -2876.491547 0.0843 MDMin: 128 12:21:08 -2876.491256 0.1996 MDMin: 129 12:21:08 -2876.491082 0.2500 MDMin: 130 12:21:09 -2876.490983 0.0989 MDMin: 131 12:21:10 -2876.490853 0.0942 MDMin: 132 12:21:12 -2876.490679 0.1843 MDMin: 133 12:21:13 -2876.490554 0.2634 MDMin: 134 12:21:14 -2876.490481 0.1556 MDMin: 135 12:21:15 -2876.490411 0.1206 MDMin: 136 12:21:16 -2876.490316 0.1732 MDMin: 137 12:21:18 -2876.490238 0.2789 MDMin: 138 12:21:19 -2876.490195 0.2171 MDMin: 139 12:21:20 -2876.490163 0.1491 MDMin: 140 12:21:22 -2876.490124 0.1721 MDMin: 141 12:21:23 -2876.490094 0.2914 MDMin: 142 12:21:24 -2876.490083 0.2695 MDMin: 143 12:21:25 -2876.490079 0.1728 MDMin: 144 12:21:25 -2876.490080 0.1789 MDMin: 145 12:21:27 -2876.490094 0.2949 MDMin: 146 12:21:27 -2876.490113 0.3038 MDMin: 147 12:21:29 -2876.490133 0.1887 MDMin: 148 12:21:30 -2876.490164 0.1912 MDMin: 149 12:21:31 -2876.490212 0.2882 MDMin: 150 12:21:32 -2876.490259 0.3190 MDMin: 151 12:21:33 -2876.490300 0.2095 MDMin: 152 12:21:34 -2876.490352 0.1982 MDMin: 153 12:21:35 -2876.490425 0.2916 MDMin: 154 12:21:36 -2876.490496 0.3621 MDMin: 155 12:21:37 -2876.490556 0.2849 MDMin: 156 12:21:37 -2876.490622 0.2565 MDMin: 157 12:21:38 -2876.490710 0.3536 MDMin: 158 12:21:39 -2876.490798 0.4450 MDMin: 159 12:21:39 -2876.490872 0.3684 MDMin: 160 12:21:41 -2876.490946 0.3039 MDMin: 161 12:21:41 -2876.491034 0.3867 MDMin: 162 12:21:42 -2876.491120 0.4886 MDMin: 163 12:21:43 -2876.491189 0.4162 MDMin: 164 12:21:44 -2876.491255 0.3253 MDMin: 165 12:21:45 -2876.491335 0.3936 MDMin: 166 12:21:46 -2876.491418 0.4989 MDMin: 167 12:21:48 -2876.491485 0.4303 MDMin: 168 12:21:49 -2876.491547 0.3208 MDMin: 169 12:21:50 -2876.491624 0.3765 MDMin: 170 12:21:51 -2876.491706 0.4829 MDMin: 171 12:21:51 -2876.491772 0.4197 MDMin: 172 12:21:52 -2876.491832 0.2989 MDMin: 173 12:21:52 -2876.491908 0.3453 MDMin: 174 12:21:52 -2876.491989 0.4526 MDMin: 175 12:21:53 -2876.492055 0.3958 MDMin: 176 12:21:54 -2876.492114 0.2680 MDMin: 177 12:21:55 -2876.492188 0.3077 MDMin: 178 12:21:55 -2876.492270 0.4142 MDMin: 179 12:21:56 -2876.492334 0.3493 MDMin: 180 12:21:57 -2876.492390 0.2133 MDMin: 181 12:21:58 -2876.492466 0.2566 MDMin: 182 12:21:59 -2876.492550 0.3702 MDMin: 183 12:22:00 -2876.492613 0.3113 MDMin: 184 12:22:00 -2876.492666 0.1695 MDMin: 185 12:22:01 -2876.492743 0.2120 MDMin: 186 12:22:02 -2876.492830 0.3322 MDMin: 187 12:22:03 -2876.492892 0.2793 MDMin: 188 12:22:03 -2876.492942 0.1285 MDMin: 189 12:22:03 -2876.493020 0.1706 MDMin: 190 12:22:04 -2876.493112 0.2994 MDMin: 191 12:22:04 -2876.493174 0.2540 MDMin: 192 12:22:05 -2876.493219 0.0901 MDMin: 193 12:22:06 -2876.493300 0.1313 MDMin: 194 12:22:06 -2876.493401 0.2712 MDMin: 195 12:22:07 -2876.493463 0.2382 MDMin: 196 12:22:08 -2876.493503 0.0621 MDMin: 197 12:22:09 -2876.493589 0.0915 MDMin: 198 12:22:10 -2876.493706 0.2410 MDMin: 199 12:22:11 -2876.493770 0.2385 MDMin: 200 12:22:11 -2876.493809 0.0495 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.626649 Iterations: 14 Function evaluations: 28 Formation Energy: 1.2109885541945005 Migration Energy: 1.284432781375017 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:22:14 -4975.024507 4.4660 MDMin: 1 12:22:15 -4976.118175 1.5433 MDMin: 2 12:22:16 -4976.436736 1.2643 MDMin: 3 12:22:17 -4976.570164 0.5095 MDMin: 4 12:22:18 -4976.602807 0.5705 MDMin: 5 12:22:20 -4976.626151 0.2745 MDMin: 6 12:22:21 -4976.642330 0.2825 MDMin: 7 12:22:22 -4976.651601 0.2184 MDMin: 8 12:22:23 -4976.661265 0.1357 MDMin: 9 12:22:24 -4976.670407 0.2239 MDMin: 10 12:22:25 -4976.673616 0.2441 MDMin: 11 12:22:26 -4976.674882 0.0973 MDMin: 12 12:22:26 -4976.678132 0.1523 MDMin: 13 12:22:27 -4976.681063 0.1354 MDMin: 14 12:22:28 -4976.682274 0.0884 MDMin: 15 12:22:29 -4976.683165 0.0785 MDMin: 16 12:22:30 -4976.684724 0.1265 MDMin: 17 12:22:31 -4976.686166 0.1088 MDMin: 18 12:22:33 -4976.686881 0.0782 MDMin: 19 12:22:33 -4976.687414 0.0687 MDMin: 20 12:22:34 -4976.688410 0.0550 MDMin: 21 12:22:35 -4976.689470 0.0689 MDMin: 22 12:22:36 -4976.689966 0.0531 MDMin: 23 12:22:37 -4976.690256 0.0404 MDMin: 24 12:22:38 -4976.690993 0.0357 MDMin: 25 12:22:40 -4976.692006 0.0335 MDMin: 26 12:22:41 -4976.692497 0.0841 MDMin: 27 12:22:43 -4976.692675 0.0251 MDMin: 28 12:22:44 -4976.692992 0.0233 MDMin: 29 12:22:45 -4976.693513 0.0225 MDMin: 30 12:22:46 -4976.693868 0.0451 MDMin: 31 12:22:47 -4976.694017 0.0186 MDMin: 32 12:22:48 -4976.694157 0.0175 MDMin: 33 12:22:49 -4976.694483 0.0160 MDMin: 34 12:22:50 -4976.694875 0.0277 MDMin: 35 12:22:50 -4976.695040 0.0242 MDMin: 36 12:22:51 -4976.695128 0.0203 MDMin: 37 12:22:52 -4976.695332 0.0244 MDMin: 38 12:22:53 -4976.695627 0.0314 MDMin: 39 12:22:54 -4976.695791 0.0363 MDMin: 40 12:22:55 -4976.695864 0.0388 MDMin: 41 12:22:56 -4976.695973 0.0428 MDMin: 42 12:22:57 -4976.696155 0.0503 MDMin: 43 12:22:58 -4976.696300 0.0573 MDMin: 44 12:22:58 -4976.696372 0.0613 MDMin: 45 12:22:59 -4976.696436 0.0651 MDMin: 46 12:23:00 -4976.696567 0.0735 MDMin: 47 12:23:01 -4976.696716 0.0844 MDMin: 48 12:23:02 -4976.696793 0.0909 MDMin: 49 12:23:03 -4976.696839 0.0951 MDMin: 50 12:23:03 -4976.696936 0.1043 MDMin: 51 12:23:04 -4976.697067 0.1178 MDMin: 52 12:23:06 -4976.697145 0.1267 MDMin: 53 12:23:07 -4976.697187 0.1318 MDMin: 54 12:23:08 -4976.697247 0.1393 MDMin: 55 12:23:09 -4976.697339 0.1508 MDMin: 56 12:23:09 -4976.697410 0.1652 MDMin: 57 12:23:10 -4976.697453 0.1766 MDMin: 58 12:23:11 -4976.697496 0.1890 MDMin: 59 12:23:12 -4976.697565 0.2098 MDMin: 60 12:23:13 -4976.697632 0.2313 MDMin: 61 12:23:13 -4976.697674 0.2453 MDMin: 62 12:23:14 -4976.697709 0.2570 MDMin: 63 12:23:15 -4976.697765 0.2743 MDMin: 64 12:23:16 -4976.697825 0.2911 MDMin: 65 12:23:17 -4976.697866 0.3001 MDMin: 66 12:23:18 -4976.697896 0.3055 MDMin: 67 12:23:19 -4976.697943 0.3109 MDMin: 68 12:23:20 -4976.697998 0.3130 MDMin: 69 12:23:20 -4976.698035 0.3117 MDMin: 70 12:23:21 -4976.698061 0.3095 MDMin: 71 12:23:22 -4976.698104 0.3032 MDMin: 72 12:23:23 -4976.698157 0.2920 MDMin: 73 12:23:23 -4976.698190 0.2839 MDMin: 74 12:23:24 -4976.698212 0.2781 MDMin: 75 12:23:25 -4976.698254 0.2658 MDMin: 76 12:23:26 -4976.698308 0.2491 MDMin: 77 12:23:27 -4976.698339 0.2401 MDMin: 78 12:23:28 -4976.698357 0.2349 MDMin: 79 12:23:28 -4976.698401 0.2219 MDMin: 80 12:23:29 -4976.698466 0.2028 MDMin: 81 12:23:30 -4976.698501 0.1937 MDMin: 82 12:23:30 -4976.698517 0.1898 MDMin: 83 12:23:31 -4976.698553 0.1700 MDMin: 84 12:23:32 -4976.698610 0.1258 MDMin: 85 12:23:33 -4976.698645 0.1209 MDMin: 86 12:23:33 -4976.698660 0.1166 MDMin: 87 12:23:34 -4976.698690 0.1084 MDMin: 88 12:23:35 -4976.698739 0.0961 MDMin: 89 12:23:36 -4976.698772 0.0887 MDMin: 90 12:23:37 -4976.698787 0.0856 MDMin: 91 12:23:38 -4976.698811 0.0808 MDMin: 92 12:23:39 -4976.698852 0.0730 MDMin: 93 12:23:40 -4976.698885 0.0674 MDMin: 94 12:23:41 -4976.698901 0.0647 MDMin: 95 12:23:42 -4976.698919 0.0620 MDMin: 96 12:23:42 -4976.698955 0.0566 MDMin: 97 12:23:43 -4976.698992 0.0515 MDMin: 98 12:23:44 -4976.699011 0.0491 MDMin: 99 12:23:45 -4976.699023 0.0476 MDMin: 100 12:23:45 -4976.699058 0.0435 MDMin: 101 12:23:46 -4976.699114 0.0376 MDMin: 102 12:23:47 -4976.699148 0.0347 MDMin: 103 12:23:47 -4976.699162 0.0346 MDMin: 104 12:23:48 -4976.699176 0.0344 MDMin: 105 12:23:48 -4976.699212 0.0341 MDMin: 106 12:23:49 -4976.699260 0.0337 MDMin: 107 12:23:49 -4976.699282 0.0335 MDMin: 108 12:23:50 -4976.699293 0.0333 MDMin: 109 12:23:51 -4976.699321 0.0331 MDMin: 110 12:23:51 -4976.698626 0.1013 MDMin: 111 12:23:51 -4976.698134 0.0717 MDMin: 112 12:23:52 -4976.697634 0.0651 MDMin: 113 12:23:52 -4976.697319 0.0631 MDMin: 114 12:23:52 -4976.697040 0.0621 MDMin: 115 12:23:53 -4976.696593 0.0613 MDMin: 116 12:23:53 -4976.696143 0.0613 MDMin: 117 12:23:54 -4976.695879 0.0615 MDMin: 118 12:23:54 -4976.695675 0.0617 MDMin: 119 12:23:54 -4976.695326 0.0621 MDMin: 120 12:23:55 -4976.694946 0.0630 MDMin: 121 12:23:55 -4976.694731 0.0632 MDMin: 122 12:23:55 -4976.694590 0.0629 MDMin: 123 12:23:56 -4976.694343 0.0632 MDMin: 124 12:23:56 -4976.694057 0.0646 MDMin: 125 12:23:56 -4976.693894 0.0656 MDMin: 126 12:23:57 -4976.693799 0.0697 MDMin: 127 12:23:57 -4976.693651 0.0769 MDMin: 128 12:23:57 -4976.693475 0.0871 MDMin: 129 12:23:58 -4976.693369 0.1165 MDMin: 130 12:23:58 -4976.693309 0.0996 MDMin: 131 12:23:59 -4976.693235 0.1065 MDMin: 132 12:23:59 -4976.693149 0.1286 MDMin: 133 12:23:59 -4976.693096 0.1802 MDMin: 134 12:24:00 -4976.693066 0.1294 MDMin: 135 12:24:00 -4976.693040 0.1354 MDMin: 136 12:24:00 -4976.693017 0.1639 MDMin: 137 12:24:01 -4976.693007 0.2355 MDMin: 138 12:24:01 -4976.693008 0.1789 MDMin: 139 12:24:01 -4976.693014 0.1605 MDMin: 140 12:24:02 -4976.693032 0.1832 MDMin: 141 12:24:02 -4976.693060 0.2669 MDMin: 142 12:24:02 -4976.693089 0.2284 MDMin: 143 12:24:03 -4976.693119 0.1794 MDMin: 144 12:24:03 -4976.693166 0.1899 MDMin: 145 12:24:03 -4976.693226 0.2739 MDMin: 146 12:24:04 -4976.693280 0.2560 MDMin: 147 12:24:04 -4976.693331 0.1902 MDMin: 148 12:24:04 -4976.693399 0.2032 MDMin: 149 12:24:05 -4976.693482 0.2981 MDMin: 150 12:24:05 -4976.693556 0.3188 MDMin: 151 12:24:05 -4976.693621 0.2394 MDMin: 152 12:24:06 -4976.693701 0.2531 MDMin: 153 12:24:06 -4976.693800 0.3555 MDMin: 154 12:24:06 -4976.693891 0.3943 MDMin: 155 12:24:07 -4976.693970 0.3030 MDMin: 156 12:24:07 -4976.694059 0.2931 MDMin: 157 12:24:07 -4976.694160 0.3915 MDMin: 158 12:24:08 -4976.694250 0.4408 MDMin: 159 12:24:08 -4976.694324 0.3380 MDMin: 160 12:24:08 -4976.694402 0.3032 MDMin: 161 12:24:09 -4976.694496 0.3936 MDMin: 162 12:24:09 -4976.694582 0.4529 MDMin: 163 12:24:09 -4976.694653 0.3477 MDMin: 164 12:24:10 -4976.694726 0.2941 MDMin: 165 12:24:10 -4976.694816 0.3715 MDMin: 166 12:24:11 -4976.694902 0.4404 MDMin: 167 12:24:11 -4976.694971 0.3378 MDMin: 168 12:24:11 -4976.695040 0.2694 MDMin: 169 12:24:12 -4976.695129 0.3349 MDMin: 170 12:24:12 -4976.695216 0.4154 MDMin: 171 12:24:12 -4976.695284 0.3190 MDMin: 172 12:24:13 -4976.695350 0.2391 MDMin: 173 12:24:13 -4976.695437 0.2923 MDMin: 174 12:24:13 -4976.695526 0.3862 MDMin: 175 12:24:14 -4976.695593 0.2988 MDMin: 176 12:24:14 -4976.695654 0.1812 MDMin: 177 12:24:14 -4976.695741 0.2350 MDMin: 178 12:24:15 -4976.695834 0.3447 MDMin: 179 12:24:15 -4976.695901 0.2693 MDMin: 180 12:24:15 -4976.695957 0.1366 MDMin: 181 12:24:16 -4976.696046 0.1870 MDMin: 182 12:24:16 -4976.696145 0.3147 MDMin: 183 12:24:16 -4976.696211 0.2518 MDMin: 184 12:24:17 -4976.696261 0.1074 MDMin: 185 12:24:17 -4976.696353 0.1400 MDMin: 186 12:24:17 -4976.696465 0.2888 MDMin: 187 12:24:18 -4976.696532 0.2465 MDMin: 188 12:24:18 -4976.696575 0.0839 MDMin: 189 12:24:18 -4976.696674 0.0892 MDMin: 190 12:24:19 -4976.696811 0.2532 MDMin: 191 12:24:19 -4976.696883 0.2645 MDMin: 192 12:24:19 -4976.696925 0.0635 MDMin: 193 12:24:20 -4976.697004 0.0695 MDMin: 194 12:24:20 -4976.697128 0.1771 MDMin: 195 12:24:20 -4976.697206 0.2278 MDMin: 196 12:24:21 -4976.697249 0.0618 MDMin: 197 12:24:21 -4976.697315 0.0571 MDMin: 198 12:24:21 -4976.697426 0.1293 MDMin: 199 12:24:22 -4976.697509 0.1939 MDMin: 200 12:24:22 -4976.697556 0.0809 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.830369 Iterations: 14 Function evaluations: 28 Formation Energy: 1.210218910169715 Migration Energy: 1.2827531753955554 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2893515491584822, 1.2127380589345194] [5, 1.284432781375017, 1.2109885541945005] [6, 1.2827531753955554, 1.210218910169715] [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: [1.2893515491584822, 1.284432781375017] Fitting Results: (array([1.27927211, 0.6450843 ]), 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: [1.284432781375017, 1.2827531753955554] Fitting Results: (array([1.28044602, 0.49834463]), 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: [1.2893515491584822, 1.284432781375017, 1.2827531753955554] Fitting Results: (array([1.27978841, 0.6077687 ]), array([7.46908153e-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: [1.2127380589345194, 1.2109885541945005] Fitting Results: (array([1.20915301, 0.22944324]), 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: [1.2109885541945005, 1.210218910169715] Fitting Results: (array([1.20916171, 0.22835592]), 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: [1.2127380589345194, 1.2109885541945005, 1.210218910169715] Fitting Results: (array([1.20915683, 0.22916674]), array([4.10101164e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.280446024324867, 0.000657615566321601] Vacancy Formation Energy: [1.2091617068389657, 4.872860581039973e-06] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.280446024324867 "source-unit" "eV" "source-std-uncert-value" 0.000657615566321601 } "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" 3.917386054992676 "source-unit" "angstrom" } "host-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "host-c" { "source-value" 3.917386054992676 "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" 1.2091617068389657 "source-unit" "eV" "source-std-uncert-value" 4.872860581039973e-06 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "host-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "host-c" { "source-value" 3.917386054992676 "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" -23.079134835417122 "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" 3.917386054992676 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917386054992676 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917386054992676 "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" ] } } ]