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_Albe_Nordlund_Averback_PtC__MO_500121566391_001 fcc [3.91738608479] 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 19:21:56 -1466.999641 4.4528 MDMin: 1 19:21:57 -1468.088277 1.5450 MDMin: 2 19:21:57 -1468.407525 1.2633 MDMin: 3 19:21:57 -1468.540920 0.5133 MDMin: 4 19:21:57 -1468.572769 0.5736 MDMin: 5 19:21:57 -1468.596201 0.2764 MDMin: 6 19:21:57 -1468.611994 0.2867 MDMin: 7 19:21:57 -1468.621048 0.2255 MDMin: 8 19:21:58 -1468.630661 0.1340 MDMin: 9 19:21:58 -1468.639725 0.2243 MDMin: 10 19:21:58 -1468.642889 0.2685 MDMin: 11 19:21:58 -1468.644118 0.1055 MDMin: 12 19:21:58 -1468.647132 0.1562 MDMin: 13 19:21:58 -1468.649835 0.1421 MDMin: 14 19:21:58 -1468.650991 0.0936 MDMin: 15 19:21:59 -1468.651845 0.0827 MDMin: 16 19:21:59 -1468.653312 0.1233 MDMin: 17 19:21:59 -1468.654674 0.1111 MDMin: 18 19:21:59 -1468.655336 0.0815 MDMin: 19 19:21:59 -1468.655831 0.0717 MDMin: 20 19:21:59 -1468.656760 0.0573 MDMin: 21 19:21:59 -1468.657721 0.1110 MDMin: 22 19:22:00 -1468.658143 0.0728 MDMin: 23 19:22:00 -1468.658398 0.0622 MDMin: 24 19:22:00 -1468.659041 0.0435 MDMin: 25 19:22:00 -1468.659897 0.0373 MDMin: 26 19:22:00 -1468.660270 0.0721 MDMin: 27 19:22:00 -1468.660407 0.0287 MDMin: 28 19:22:00 -1468.660653 0.0270 MDMin: 29 19:22:01 -1468.661046 0.0244 MDMin: 30 19:22:01 -1468.661294 0.0389 MDMin: 31 19:22:01 -1468.661392 0.0198 MDMin: 32 19:22:01 -1468.661492 0.0188 MDMin: 33 19:22:01 -1468.661713 0.0166 MDMin: 34 19:22:01 -1468.661949 0.0271 MDMin: 35 19:22:02 -1468.662038 0.0200 MDMin: 36 19:22:02 -1468.662091 0.0130 MDMin: 37 19:22:02 -1468.662217 0.0129 MDMin: 38 19:22:02 -1468.662391 0.0180 MDMin: 39 19:22:02 -1468.662474 0.0219 MDMin: 40 19:22:03 -1468.662510 0.0194 MDMin: 41 19:22:03 -1468.662582 0.0219 MDMin: 42 19:22:03 -1468.662691 0.0265 MDMin: 43 19:22:03 -1468.662757 0.0302 MDMin: 44 19:22:03 -1468.662786 0.0322 MDMin: 45 19:22:03 -1468.662824 0.0350 MDMin: 46 19:22:03 -1468.662892 0.0409 MDMin: 47 19:22:04 -1468.662952 0.0474 MDMin: 48 19:22:04 -1468.662981 0.0513 MDMin: 49 19:22:04 -1468.663004 0.0546 MDMin: 50 19:22:04 -1468.663053 0.0627 MDMin: 51 19:22:04 -1468.663114 0.0748 MDMin: 52 19:22:04 -1468.663148 0.0829 MDMin: 53 19:22:04 -1468.663167 0.0879 MDMin: 54 19:22:05 -1468.663198 0.0971 MDMin: 55 19:22:05 -1468.663243 0.1113 MDMin: 56 19:22:05 -1468.663275 0.1227 MDMin: 57 19:22:05 -1468.663294 0.1301 MDMin: 58 19:22:05 -1468.663316 0.1388 MDMin: 59 19:22:05 -1468.663350 0.1524 MDMin: 60 19:22:05 -1468.663381 0.1651 MDMin: 61 19:22:06 -1468.663401 0.1733 MDMin: 62 19:22:06 -1468.663419 0.1806 MDMin: 63 19:22:06 -1468.663447 0.1911 MDMin: 64 19:22:06 -1468.663476 0.2011 MDMin: 65 19:22:06 -1468.663497 0.2071 MDMin: 66 19:22:06 -1468.663513 0.2114 MDMin: 67 19:22:07 -1468.663538 0.2164 MDMin: 68 19:22:07 -1468.663565 0.2202 MDMin: 69 19:22:07 -1468.663586 0.2216 MDMin: 70 19:22:07 -1468.663602 0.2219 MDMin: 71 19:22:07 -1468.663624 0.2014 MDMin: 72 19:22:07 -1468.663649 0.1867 MDMin: 73 19:22:07 -1468.663669 0.1786 MDMin: 74 19:22:08 -1468.663685 0.1724 MDMin: 75 19:22:08 -1468.663706 0.1711 MDMin: 76 19:22:08 -1468.663730 0.1850 MDMin: 77 19:22:08 -1468.663750 0.1966 MDMin: 78 19:22:08 -1468.663766 0.2059 MDMin: 79 19:22:08 -1468.663786 0.2169 MDMin: 80 19:22:08 -1468.663809 0.2297 MDMin: 81 19:22:09 -1468.663829 0.2399 MDMin: 82 19:22:09 -1468.663845 0.2475 MDMin: 83 19:22:09 -1468.663864 0.2552 MDMin: 84 19:22:09 -1468.663886 0.2629 MDMin: 85 19:22:09 -1468.663906 0.2681 MDMin: 86 19:22:09 -1468.663922 0.2712 MDMin: 87 19:22:10 -1468.663939 0.2733 MDMin: 88 19:22:10 -1468.663961 0.2741 MDMin: 89 19:22:10 -1468.663981 0.2732 MDMin: 90 19:22:10 -1468.663997 0.2716 MDMin: 91 19:22:10 -1468.664014 0.2689 MDMin: 92 19:22:10 -1468.664035 0.2645 MDMin: 93 19:22:10 -1468.664055 0.2596 MDMin: 94 19:22:11 -1468.664070 0.2553 MDMin: 95 19:22:11 -1468.664087 0.2501 MDMin: 96 19:22:11 -1468.664108 0.2432 MDMin: 97 19:22:11 -1468.664128 0.2367 MDMin: 98 19:22:11 -1468.664143 0.2314 MDMin: 99 19:22:11 -1468.664160 0.2255 MDMin: 100 19:22:11 -1468.664181 0.2179 MDMin: 101 19:22:12 -1468.664200 0.2009 MDMin: 102 19:22:12 -1468.664214 0.1809 MDMin: 103 19:22:12 -1468.664231 0.1661 MDMin: 104 19:22:12 -1468.664252 0.1517 MDMin: 105 19:22:12 -1468.664271 0.1415 MDMin: 106 19:22:12 -1468.664285 0.1347 MDMin: 107 19:22:12 -1468.664302 0.1273 MDMin: 108 19:22:13 -1468.664323 0.1181 MDMin: 109 19:22:13 -1468.664342 0.1108 MDMin: 110 19:22:13 -1468.664356 0.1057 MDMin: 111 19:22:13 -1468.664372 0.1000 MDMin: 112 19:22:13 -1468.664394 0.0927 MDMin: 113 19:22:13 -1468.664413 0.0869 MDMin: 114 19:22:14 -1468.664426 0.0831 MDMin: 115 19:22:14 -1468.664443 0.0784 MDMin: 116 19:22:14 -1468.664465 0.0725 MDMin: 117 19:22:14 -1468.664483 0.0681 MDMin: 118 19:22:14 -1468.664496 0.0651 MDMin: 119 19:22:14 -1468.664513 0.0614 MDMin: 120 19:22:14 -1468.664535 0.0566 MDMin: 121 19:22:15 -1468.664553 0.0532 MDMin: 122 19:22:15 -1468.664565 0.0510 MDMin: 123 19:22:15 -1468.664583 0.0479 MDMin: 124 19:22:15 -1468.664606 0.0441 MDMin: 125 19:22:15 -1468.664623 0.0415 MDMin: 126 19:22:15 -1468.664635 0.0398 MDMin: 127 19:22:16 -1468.664653 0.0374 MDMin: 128 19:22:16 -1468.664677 0.0343 MDMin: 129 19:22:16 -1468.664694 0.0340 MDMin: 130 19:22:16 -1468.664705 0.0339 MDMin: 131 19:22:16 -1468.664724 0.0337 MDMin: 132 19:22:16 -1468.664748 0.0334 MDMin: 133 19:22:16 -1468.664765 0.0332 MDMin: 134 19:22:17 -1468.664776 0.0331 MDMin: 135 19:22:17 -1468.664795 0.0328 MDMin: 136 19:22:17 -1468.664821 0.0325 MDMin: 137 19:22:17 -1468.664838 0.0323 MDMin: 138 19:22:17 -1468.664848 0.0322 MDMin: 139 19:22:17 -1468.664552 0.1116 MDMin: 140 19:22:18 -1468.664057 0.0833 MDMin: 141 19:22:18 -1468.663226 0.0744 MDMin: 142 19:22:18 -1468.662695 0.1028 MDMin: 143 19:22:18 -1468.662475 0.0754 MDMin: 144 19:22:18 -1468.662223 0.0757 MDMin: 145 19:22:18 -1468.661723 0.0788 MDMin: 146 19:22:18 -1468.661229 0.1404 MDMin: 147 19:22:19 -1468.661005 0.1173 MDMin: 148 19:22:19 -1468.660868 0.0788 MDMin: 149 19:22:19 -1468.660532 0.0804 MDMin: 150 19:22:19 -1468.660092 0.1567 MDMin: 151 19:22:19 -1468.659864 0.2749 MDMin: 152 19:22:19 -1468.659764 0.0872 MDMin: 153 19:22:20 -1468.659654 0.0870 MDMin: 154 19:22:20 -1468.659447 0.1031 MDMin: 155 19:22:20 -1468.659259 0.2500 MDMin: 156 19:22:20 -1468.659173 0.2035 MDMin: 157 19:22:20 -1468.659121 0.1199 MDMin: 158 19:22:20 -1468.659013 0.1293 MDMin: 159 19:22:21 -1468.658895 0.2055 MDMin: 160 19:22:21 -1468.658842 0.2746 MDMin: 161 19:22:21 -1468.658818 0.1529 MDMin: 162 19:22:21 -1468.658791 0.1582 MDMin: 163 19:22:21 -1468.658760 0.1827 MDMin: 164 19:22:21 -1468.658749 0.3073 MDMin: 165 19:22:21 -1468.658748 0.1948 MDMin: 166 19:22:22 -1468.658752 0.1791 MDMin: 167 19:22:22 -1468.658768 0.1841 MDMin: 168 19:22:22 -1468.658799 0.3526 MDMin: 169 19:22:22 -1468.658825 0.3076 MDMin: 170 19:22:22 -1468.658849 0.1923 MDMin: 171 19:22:22 -1468.658894 0.1944 MDMin: 172 19:22:22 -1468.658962 0.3600 MDMin: 173 19:22:23 -1468.659015 0.3658 MDMin: 174 19:22:23 -1468.659057 0.1966 MDMin: 175 19:22:23 -1468.659119 0.2068 MDMin: 176 19:22:23 -1468.659205 0.3302 MDMin: 177 19:22:23 -1468.659272 0.3687 MDMin: 178 19:22:23 -1468.659320 0.2465 MDMin: 179 19:22:24 -1468.659376 0.2570 MDMin: 180 19:22:24 -1468.659448 0.3309 MDMin: 181 19:22:24 -1468.659512 0.4142 MDMin: 182 19:22:24 -1468.659560 0.2950 MDMin: 183 19:22:24 -1468.659610 0.2930 MDMin: 184 19:22:24 -1468.659678 0.3345 MDMin: 185 19:22:24 -1468.659742 0.4343 MDMin: 186 19:22:24 -1468.659792 0.3293 MDMin: 187 19:22:25 -1468.659841 0.3015 MDMin: 188 19:22:25 -1468.659907 0.3156 MDMin: 189 19:22:25 -1468.659974 0.4272 MDMin: 190 19:22:25 -1468.660025 0.3357 MDMin: 191 19:22:25 -1468.660073 0.2856 MDMin: 192 19:22:25 -1468.660139 0.2815 MDMin: 193 19:22:25 -1468.660209 0.4036 MDMin: 194 19:22:26 -1468.660262 0.3260 MDMin: 195 19:22:26 -1468.660308 0.2576 MDMin: 196 19:22:26 -1468.660375 0.2489 MDMin: 197 19:22:26 -1468.660450 0.3739 MDMin: 198 19:22:26 -1468.660504 0.3106 MDMin: 199 19:22:26 -1468.660547 0.2074 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.792993 Iterations: 14 Function evaluations: 28 Formation Energy: 1.21273488758 Migration Energy: 1.28911782955 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:22:29 -2874.825387 4.4595 MDMin: 1 19:22:29 -2875.916554 1.5434 MDMin: 2 19:22:29 -2876.235354 1.2635 MDMin: 3 19:22:29 -2876.368659 0.5104 MDMin: 4 19:22:30 -2876.401259 0.5711 MDMin: 5 19:22:30 -2876.424584 0.2749 MDMin: 6 19:22:30 -2876.440660 0.2824 MDMin: 7 19:22:30 -2876.449884 0.2188 MDMin: 8 19:22:31 -2876.459504 0.1354 MDMin: 9 19:22:31 -2876.468584 0.2251 MDMin: 10 19:22:31 -2876.471784 0.2366 MDMin: 11 19:22:32 -2876.473037 0.0970 MDMin: 12 19:22:32 -2876.476303 0.1523 MDMin: 13 19:22:32 -2876.479185 0.1348 MDMin: 14 19:22:32 -2876.480371 0.0887 MDMin: 15 19:22:33 -2876.481258 0.0784 MDMin: 16 19:22:33 -2876.482839 0.0628 MDMin: 17 19:22:33 -2876.484429 0.1242 MDMin: 18 19:22:33 -2876.485149 0.0796 MDMin: 19 19:22:34 -2876.485596 0.0673 MDMin: 20 19:22:34 -2876.486718 0.0468 MDMin: 21 19:22:34 -2876.488241 0.0495 MDMin: 22 19:22:34 -2876.488951 0.1093 MDMin: 23 19:22:35 -2876.489186 0.0338 MDMin: 24 19:22:35 -2876.489729 0.0306 MDMin: 25 19:22:35 -2876.490534 0.0341 MDMin: 26 19:22:35 -2876.491002 0.0759 MDMin: 27 19:22:36 -2876.491160 0.0233 MDMin: 28 19:22:36 -2876.491341 0.0208 MDMin: 29 19:22:36 -2876.491733 0.0205 MDMin: 30 19:22:36 -2876.492163 0.0493 MDMin: 31 19:22:37 -2876.492325 0.0350 MDMin: 32 19:22:37 -2876.492418 0.0155 MDMin: 33 19:22:37 -2876.492655 0.0161 MDMin: 34 19:22:37 -2876.492997 0.0276 MDMin: 35 19:22:38 -2876.493196 0.0527 MDMin: 36 19:22:38 -2876.493265 0.0289 MDMin: 37 19:22:38 -2876.493346 0.0314 MDMin: 38 19:22:38 -2876.493518 0.0371 MDMin: 39 19:22:39 -2876.493706 0.0449 MDMin: 40 19:22:39 -2876.493786 0.0490 MDMin: 41 19:22:39 -2876.493830 0.0515 MDMin: 42 19:22:39 -2876.493944 0.0584 MDMin: 43 19:22:40 -2876.494110 0.0707 MDMin: 44 19:22:40 -2876.494221 0.0810 MDMin: 45 19:22:40 -2876.494261 0.0853 MDMin: 46 19:22:40 -2876.494293 0.0890 MDMin: 47 19:22:41 -2876.494380 0.0998 MDMin: 48 19:22:41 -2876.494509 0.1180 MDMin: 49 19:22:41 -2876.494620 0.1369 MDMin: 50 19:22:41 -2876.494657 0.1439 MDMin: 51 19:22:42 -2876.494679 0.1484 MDMin: 52 19:22:42 -2876.494739 0.1604 MDMin: 53 19:22:42 -2876.494828 0.1783 MDMin: 54 19:22:42 -2876.494898 0.2050 MDMin: 55 19:22:43 -2876.494924 0.2170 MDMin: 56 19:22:43 -2876.494942 0.2255 MDMin: 57 19:22:43 -2876.494991 0.2481 MDMin: 58 19:22:43 -2876.495067 0.2782 MDMin: 59 19:22:44 -2876.495132 0.2948 MDMin: 60 19:22:44 -2876.495153 0.2985 MDMin: 61 19:22:44 -2876.495168 0.3001 MDMin: 62 19:22:44 -2876.495210 0.3001 MDMin: 63 19:22:45 -2876.495276 0.2878 MDMin: 64 19:22:45 -2876.495329 0.2721 MDMin: 65 19:22:45 -2876.495345 0.2668 MDMin: 66 19:22:45 -2876.495358 0.2623 MDMin: 67 19:22:45 -2876.495396 0.2480 MDMin: 68 19:22:46 -2876.495459 0.2235 MDMin: 69 19:22:46 -2876.495513 0.2044 MDMin: 70 19:22:46 -2876.495528 0.1997 MDMin: 71 19:22:46 -2876.495540 0.1960 MDMin: 72 19:22:47 -2876.495575 0.1852 MDMin: 73 19:22:47 -2876.495632 0.1210 MDMin: 74 19:22:47 -2876.495680 0.1241 MDMin: 75 19:22:47 -2876.495693 0.1139 MDMin: 76 19:22:48 -2876.495705 0.1085 MDMin: 77 19:22:48 -2876.495738 0.0956 MDMin: 78 19:22:48 -2876.495792 0.0821 MDMin: 79 19:22:48 -2876.495841 0.1259 MDMin: 80 19:22:49 -2876.495855 0.0665 MDMin: 81 19:22:49 -2876.495865 0.0647 MDMin: 82 19:22:49 -2876.495896 0.0593 MDMin: 83 19:22:49 -2876.495944 0.0979 MDMin: 84 19:22:50 -2876.495972 0.2026 MDMin: 85 19:22:50 -2876.495983 0.0482 MDMin: 86 19:22:50 -2876.495994 0.0439 MDMin: 87 19:22:50 -2876.496024 0.0399 MDMin: 88 19:22:51 -2876.496070 0.1209 MDMin: 89 19:22:51 -2876.496093 0.1966 MDMin: 90 19:22:51 -2876.496103 0.0365 MDMin: 91 19:22:51 -2876.496118 0.0346 MDMin: 92 19:22:52 -2876.496149 0.0681 MDMin: 93 19:22:52 -2876.496178 0.1611 MDMin: 94 19:22:52 -2876.496191 0.0933 MDMin: 95 19:22:52 -2876.496201 0.0337 MDMin: 96 19:22:53 -2876.496227 0.0353 MDMin: 97 19:22:53 -2876.496038 0.1191 MDMin: 98 19:22:53 -2876.495595 0.1489 MDMin: 99 19:22:53 -2876.495164 0.1862 MDMin: 100 19:22:54 -2876.494846 0.1341 MDMin: 101 19:22:54 -2876.494539 0.0953 MDMin: 102 19:22:54 -2876.494133 0.1306 MDMin: 103 19:22:54 -2876.493750 0.1785 MDMin: 104 19:22:55 -2876.493478 0.1363 MDMin: 105 19:22:55 -2876.493234 0.0896 MDMin: 106 19:22:55 -2876.492906 0.1212 MDMin: 107 19:22:55 -2876.492584 0.1783 MDMin: 108 19:22:55 -2876.492360 0.1483 MDMin: 109 19:22:56 -2876.492174 0.0907 MDMin: 110 19:22:56 -2876.491925 0.1172 MDMin: 111 19:22:56 -2876.491670 0.1814 MDMin: 112 19:22:56 -2876.491494 0.1662 MDMin: 113 19:22:57 -2876.491356 0.0995 MDMin: 114 19:22:57 -2876.491179 0.1193 MDMin: 115 19:22:57 -2876.490992 0.1867 MDMin: 116 19:22:57 -2876.490861 0.1879 MDMin: 117 19:22:58 -2876.490763 0.1178 MDMin: 118 19:22:58 -2876.490648 0.1279 MDMin: 119 19:22:58 -2876.490525 0.1942 MDMin: 120 19:22:58 -2876.490437 0.2122 MDMin: 121 19:22:59 -2876.490373 0.1458 MDMin: 122 19:22:59 -2876.490308 0.1429 MDMin: 123 19:22:59 -2876.490241 0.2045 MDMin: 124 19:22:59 -2876.490193 0.2385 MDMin: 125 19:23:00 -2876.490161 0.1816 MDMin: 126 19:23:00 -2876.490135 0.1639 MDMin: 127 19:23:00 -2876.490113 0.2186 MDMin: 128 19:23:00 -2876.490102 0.2660 MDMin: 129 19:23:01 -2876.490101 0.2221 MDMin: 130 19:23:01 -2876.490106 0.1905 MDMin: 131 19:23:01 -2876.490119 0.2368 MDMin: 132 19:23:01 -2876.490142 0.2939 MDMin: 133 19:23:02 -2876.490168 0.2647 MDMin: 134 19:23:02 -2876.490198 0.2225 MDMin: 135 19:23:02 -2876.490241 0.2590 MDMin: 136 19:23:02 -2876.490292 0.3215 MDMin: 137 19:23:03 -2876.490342 0.3065 MDMin: 138 19:23:03 -2876.490395 0.2578 MDMin: 139 19:23:03 -2876.490460 0.2829 MDMin: 140 19:23:03 -2876.490534 0.3456 MDMin: 141 19:23:04 -2876.490604 0.3416 MDMin: 142 19:23:04 -2876.490673 0.2888 MDMin: 143 19:23:04 -2876.490753 0.3010 MDMin: 144 19:23:04 -2876.490842 0.3579 MDMin: 145 19:23:04 -2876.490927 0.3586 MDMin: 146 19:23:05 -2876.491002 0.3021 MDMin: 147 19:23:05 -2876.491080 0.3006 MDMin: 148 19:23:05 -2876.491164 0.3423 MDMin: 149 19:23:05 -2876.491240 0.3409 MDMin: 150 19:23:06 -2876.491309 0.3078 MDMin: 151 19:23:06 -2876.491383 0.3062 MDMin: 152 19:23:06 -2876.491462 0.3041 MDMin: 153 19:23:06 -2876.491536 0.2992 MDMin: 154 19:23:07 -2876.491603 0.2926 MDMin: 155 19:23:07 -2876.491674 0.2861 MDMin: 156 19:23:07 -2876.491751 0.2782 MDMin: 157 19:23:07 -2876.491823 0.2890 MDMin: 158 19:23:08 -2876.491888 0.2630 MDMin: 159 19:23:08 -2876.491958 0.2550 MDMin: 160 19:23:08 -2876.492034 0.3010 MDMin: 161 19:23:08 -2876.492106 0.3166 MDMin: 162 19:23:09 -2876.492169 0.2647 MDMin: 163 19:23:09 -2876.492238 0.2566 MDMin: 164 19:23:09 -2876.492313 0.3048 MDMin: 165 19:23:09 -2876.492382 0.3063 MDMin: 166 19:23:10 -2876.492444 0.2411 MDMin: 167 19:23:10 -2876.492512 0.2351 MDMin: 168 19:23:10 -2876.492588 0.2864 MDMin: 169 19:23:10 -2876.492656 0.2864 MDMin: 170 19:23:10 -2876.492716 0.2156 MDMin: 171 19:23:11 -2876.492783 0.2084 MDMin: 172 19:23:11 -2876.492859 0.2601 MDMin: 173 19:23:11 -2876.492927 0.2602 MDMin: 174 19:23:11 -2876.492985 0.1868 MDMin: 175 19:23:12 -2876.493051 0.1792 MDMin: 176 19:23:12 -2876.493127 0.2309 MDMin: 177 19:23:12 -2876.493194 0.2326 MDMin: 178 19:23:12 -2876.493250 0.1591 MDMin: 179 19:23:13 -2876.493315 0.1515 MDMin: 180 19:23:13 -2876.493392 0.2028 MDMin: 181 19:23:13 -2876.493458 0.2072 MDMin: 182 19:23:13 -2876.493512 0.1349 MDMin: 183 19:23:14 -2876.493576 0.1273 MDMin: 184 19:23:14 -2876.493653 0.1775 MDMin: 185 19:23:14 -2876.493719 0.1857 MDMin: 186 19:23:14 -2876.493771 0.1159 MDMin: 187 19:23:15 -2876.493833 0.1075 MDMin: 188 19:23:15 -2876.493910 0.1555 MDMin: 189 19:23:15 -2876.493976 0.1684 MDMin: 190 19:23:15 -2876.494027 0.1024 MDMin: 191 19:23:15 -2876.494086 0.0917 MDMin: 192 19:23:16 -2876.494163 0.1366 MDMin: 193 19:23:16 -2876.494229 0.1550 MDMin: 194 19:23:16 -2876.494279 0.0940 MDMin: 195 19:23:16 -2876.494335 0.0793 MDMin: 196 19:23:17 -2876.494411 0.1200 MDMin: 197 19:23:17 -2876.494478 0.1450 MDMin: 198 19:23:17 -2876.494526 0.0903 MDMin: 199 19:23:17 -2876.494579 0.0692 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.624261 Iterations: 15 Function evaluations: 30 Formation Energy: 1.21097664818 Migration Energy: 1.28683286665 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 19:23:21 -4975.024489 4.4659 MDMin: 1 19:23:21 -4976.118098 1.5430 MDMin: 2 19:23:22 -4976.436640 1.2642 MDMin: 3 19:23:22 -4976.570048 0.5094 MDMin: 4 19:23:22 -4976.602764 0.5703 MDMin: 5 19:23:23 -4976.626098 0.2744 MDMin: 6 19:23:23 -4976.642310 0.2825 MDMin: 7 19:23:24 -4976.651592 0.2183 MDMin: 8 19:23:24 -4976.661252 0.1357 MDMin: 9 19:23:24 -4976.670386 0.2237 MDMin: 10 19:23:25 -4976.673595 0.2431 MDMin: 11 19:23:25 -4976.674864 0.0974 MDMin: 12 19:23:26 -4976.678117 0.1522 MDMin: 13 19:23:26 -4976.681057 0.1357 MDMin: 14 19:23:27 -4976.682271 0.0884 MDMin: 15 19:23:27 -4976.683158 0.0785 MDMin: 16 19:23:27 -4976.684721 0.1265 MDMin: 17 19:23:28 -4976.686169 0.1090 MDMin: 18 19:23:28 -4976.686884 0.0782 MDMin: 19 19:23:29 -4976.687414 0.0688 MDMin: 20 19:23:29 -4976.688411 0.0550 MDMin: 21 19:23:29 -4976.689482 0.0693 MDMin: 22 19:23:30 -4976.689980 0.0541 MDMin: 23 19:23:30 -4976.690269 0.0403 MDMin: 24 19:23:31 -4976.691002 0.0356 MDMin: 25 19:23:31 -4976.692010 0.0338 MDMin: 26 19:23:31 -4976.692496 0.0835 MDMin: 27 19:23:32 -4976.692674 0.0251 MDMin: 28 19:23:32 -4976.692996 0.0233 MDMin: 29 19:23:33 -4976.693521 0.0225 MDMin: 30 19:23:33 -4976.693872 0.0452 MDMin: 31 19:23:34 -4976.694019 0.0185 MDMin: 32 19:23:34 -4976.694164 0.0174 MDMin: 33 19:23:34 -4976.694489 0.0159 MDMin: 34 19:23:35 -4976.694863 0.0290 MDMin: 35 19:23:35 -4976.695020 0.0217 MDMin: 36 19:23:36 -4976.695109 0.0199 MDMin: 37 19:23:36 -4976.695322 0.0241 MDMin: 38 19:23:36 -4976.695625 0.0313 MDMin: 39 19:23:37 -4976.695791 0.0362 MDMin: 40 19:23:37 -4976.695863 0.0387 MDMin: 41 19:23:38 -4976.695973 0.0427 MDMin: 42 19:23:38 -4976.696159 0.0503 MDMin: 43 19:23:38 -4976.696303 0.0574 MDMin: 44 19:23:39 -4976.696375 0.0614 MDMin: 45 19:23:39 -4976.696438 0.0651 MDMin: 46 19:23:40 -4976.696570 0.0736 MDMin: 47 19:23:40 -4976.696720 0.0846 MDMin: 48 19:23:41 -4976.696797 0.0912 MDMin: 49 19:23:41 -4976.696843 0.0953 MDMin: 50 19:23:41 -4976.696940 0.1046 MDMin: 51 19:23:42 -4976.697072 0.1182 MDMin: 52 19:23:42 -4976.697151 0.1273 MDMin: 53 19:23:43 -4976.697193 0.1323 MDMin: 54 19:23:43 -4976.697252 0.1397 MDMin: 55 19:23:43 -4976.697343 0.1513 MDMin: 56 19:23:44 -4976.697415 0.1659 MDMin: 57 19:23:44 -4976.697458 0.1774 MDMin: 58 19:23:45 -4976.697501 0.1897 MDMin: 59 19:23:45 -4976.697569 0.2104 MDMin: 60 19:23:45 -4976.697637 0.2322 MDMin: 61 19:23:46 -4976.697679 0.2463 MDMin: 62 19:23:46 -4976.697714 0.2578 MDMin: 63 19:23:47 -4976.697769 0.2750 MDMin: 64 19:23:47 -4976.697831 0.2918 MDMin: 65 19:23:48 -4976.697871 0.3007 MDMin: 66 19:23:48 -4976.697901 0.3058 MDMin: 67 19:23:48 -4976.697948 0.3110 MDMin: 68 19:23:49 -4976.698004 0.3128 MDMin: 69 19:23:49 -4976.698040 0.3114 MDMin: 70 19:23:50 -4976.698066 0.3090 MDMin: 71 19:23:50 -4976.698109 0.3025 MDMin: 72 19:23:50 -4976.698162 0.2910 MDMin: 73 19:23:51 -4976.698196 0.2828 MDMin: 74 19:23:51 -4976.698217 0.2770 MDMin: 75 19:23:52 -4976.698260 0.2647 MDMin: 76 19:23:52 -4976.698315 0.2478 MDMin: 77 19:23:52 -4976.698345 0.2387 MDMin: 78 19:23:53 -4976.698363 0.2336 MDMin: 79 19:23:53 -4976.698407 0.2206 MDMin: 80 19:23:54 -4976.698473 0.2015 MDMin: 81 19:23:54 -4976.698508 0.1923 MDMin: 82 19:23:55 -4976.698524 0.1884 MDMin: 83 19:23:55 -4976.698559 0.1653 MDMin: 84 19:23:55 -4976.698616 0.1260 MDMin: 85 19:23:56 -4976.698651 0.1196 MDMin: 86 19:23:56 -4976.698666 0.1154 MDMin: 87 19:23:57 -4976.698695 0.1076 MDMin: 88 19:23:57 -4976.698744 0.0956 MDMin: 89 19:23:57 -4976.698777 0.0882 MDMin: 90 19:23:58 -4976.698792 0.0850 MDMin: 91 19:23:58 -4976.698815 0.0805 MDMin: 92 19:23:59 -4976.698855 0.0728 MDMin: 93 19:23:59 -4976.698888 0.0671 MDMin: 94 19:24:00 -4976.698905 0.0644 MDMin: 95 19:24:00 -4976.698922 0.0618 MDMin: 96 19:24:00 -4976.698958 0.0565 MDMin: 97 19:24:01 -4976.698997 0.0511 MDMin: 98 19:24:01 -4976.699016 0.0487 MDMin: 99 19:24:02 -4976.699029 0.0472 MDMin: 100 19:24:02 -4976.699063 0.0432 MDMin: 101 19:24:02 -4976.699117 0.0374 MDMin: 102 19:24:03 -4976.699151 0.0347 MDMin: 103 19:24:03 -4976.699164 0.0346 MDMin: 104 19:24:04 -4976.699180 0.0344 MDMin: 105 19:24:04 -4976.699217 0.0341 MDMin: 106 19:24:04 -4976.699257 0.0337 MDMin: 107 19:24:05 -4976.699275 0.0335 MDMin: 108 19:24:05 -4976.699286 0.0334 MDMin: 109 19:24:06 -4976.699317 0.0331 MDMin: 110 19:24:06 -4976.698661 0.1013 MDMin: 111 19:24:07 -4976.698147 0.0705 MDMin: 112 19:24:07 -4976.697652 0.0649 MDMin: 113 19:24:07 -4976.697347 0.0630 MDMin: 114 19:24:08 -4976.697060 0.0621 MDMin: 115 19:24:08 -4976.696602 0.0612 MDMin: 116 19:24:09 -4976.696159 0.0612 MDMin: 117 19:24:09 -4976.695900 0.0614 MDMin: 118 19:24:09 -4976.695693 0.0617 MDMin: 119 19:24:10 -4976.695337 0.0621 MDMin: 120 19:24:10 -4976.694960 0.0625 MDMin: 121 19:24:11 -4976.694749 0.0627 MDMin: 122 19:24:11 -4976.694606 0.0628 MDMin: 123 19:24:11 -4976.694355 0.0629 MDMin: 124 19:24:12 -4976.694065 0.0628 MDMin: 125 19:24:12 -4976.693903 0.0658 MDMin: 126 19:24:13 -4976.693808 0.0699 MDMin: 127 19:24:13 -4976.693656 0.0772 MDMin: 128 19:24:14 -4976.693476 0.0876 MDMin: 129 19:24:14 -4976.693370 0.0952 MDMin: 130 19:24:14 -4976.693310 0.1001 MDMin: 131 19:24:15 -4976.693234 0.1072 MDMin: 132 19:24:15 -4976.693147 0.1171 MDMin: 133 19:24:16 -4976.693094 0.1523 MDMin: 134 19:24:16 -4976.693065 0.1304 MDMin: 135 19:24:16 -4976.693039 0.1365 MDMin: 136 19:24:17 -4976.693016 0.1530 MDMin: 137 19:24:17 -4976.693008 0.2254 MDMin: 138 19:24:18 -4976.693009 0.1727 MDMin: 139 19:24:18 -4976.693017 0.1617 MDMin: 140 19:24:18 -4976.693037 0.1950 MDMin: 141 19:24:19 -4976.693067 0.2891 MDMin: 142 19:24:19 -4976.693097 0.2489 MDMin: 143 19:24:20 -4976.693129 0.1802 MDMin: 144 19:24:20 -4976.693180 0.2273 MDMin: 145 19:24:20 -4976.693242 0.3330 MDMin: 146 19:24:21 -4976.693298 0.3130 MDMin: 147 19:24:21 -4976.693351 0.2194 MDMin: 148 19:24:22 -4976.693423 0.2542 MDMin: 149 19:24:22 -4976.693509 0.3613 MDMin: 150 19:24:23 -4976.693584 0.3618 MDMin: 151 19:24:23 -4976.693652 0.2606 MDMin: 152 19:24:23 -4976.693738 0.2764 MDMin: 153 19:24:24 -4976.693841 0.3764 MDMin: 154 19:24:24 -4976.693934 0.3912 MDMin: 155 19:24:25 -4976.694016 0.2896 MDMin: 156 19:24:25 -4976.694107 0.2874 MDMin: 157 19:24:25 -4976.694210 0.3737 MDMin: 158 19:24:26 -4976.694300 0.3898 MDMin: 159 19:24:26 -4976.694375 0.3015 MDMin: 160 19:24:27 -4976.694458 0.3024 MDMin: 161 19:24:27 -4976.694554 0.3488 MDMin: 162 19:24:27 -4976.694639 0.3660 MDMin: 163 19:24:28 -4976.694711 0.2948 MDMin: 164 19:24:28 -4976.694790 0.2898 MDMin: 165 19:24:29 -4976.694883 0.3109 MDMin: 166 19:24:29 -4976.694967 0.3278 MDMin: 167 19:24:30 -4976.695037 0.2690 MDMin: 168 19:24:30 -4976.695114 0.2617 MDMin: 169 19:24:30 -4976.695205 0.2668 MDMin: 170 19:24:31 -4976.695288 0.2832 MDMin: 171 19:24:31 -4976.695356 0.2374 MDMin: 172 19:24:32 -4976.695431 0.2300 MDMin: 173 19:24:32 -4976.695522 0.2203 MDMin: 174 19:24:32 -4976.695604 0.2359 MDMin: 175 19:24:33 -4976.695668 0.1749 MDMin: 176 19:24:33 -4976.695740 0.1628 MDMin: 177 19:24:34 -4976.695831 0.1662 MDMin: 178 19:24:34 -4976.695913 0.1913 MDMin: 179 19:24:34 -4976.695976 0.1331 MDMin: 180 19:24:35 -4976.696045 0.1260 MDMin: 181 19:24:35 -4976.696136 0.1652 MDMin: 182 19:24:36 -4976.696218 0.2026 MDMin: 183 19:24:36 -4976.696278 0.1342 MDMin: 184 19:24:37 -4976.696344 0.1058 MDMin: 185 19:24:37 -4976.696434 0.1574 MDMin: 186 19:24:37 -4976.696517 0.2038 MDMin: 187 19:24:38 -4976.696576 0.1329 MDMin: 188 19:24:38 -4976.696636 0.0912 MDMin: 189 19:24:39 -4976.696726 0.1383 MDMin: 190 19:24:39 -4976.696812 0.1975 MDMin: 191 19:24:39 -4976.696871 0.1317 MDMin: 192 19:24:40 -4976.696925 0.0715 MDMin: 193 19:24:40 -4976.697014 0.1116 MDMin: 194 19:24:41 -4976.697107 0.1882 MDMin: 195 19:24:41 -4976.697166 0.1354 MDMin: 196 19:24:41 -4976.697212 0.0500 MDMin: 197 19:24:42 -4976.697304 0.0804 MDMin: 198 19:24:42 -4976.697412 0.1776 MDMin: 199 19:24:43 -4976.697474 0.1495 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.828129 Iterations: 14 Function evaluations: 28 Formation Energy: 1.21020505828 Migration Energy: 1.28500712405 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2891178295540158, 1.2127348875840198] [5, 1.28683286665364, 1.2109766481830775] [6, 1.2850071240518446, 1.2102050582761876] [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: [1.2891178295540158, 1.28683286665364] Fitting Results: (array([1.28443553, 0.29966727]), 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: [1.28683286665364, 1.2850071240518446] Fitting Results: (array([1.28249924, 0.54170385]), 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: [1.2891178295540158, 1.28683286665364, 1.2850071240518446] Fitting Results: (array([1.28358393, 0.36121667]), array([2.03204893e-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: [1.2127348875840198, 1.2109766481830775] Fitting Results: (array([1.20913194, 0.23058877]), 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: [1.2109766481830775, 1.2102050582761876] Fitting Results: (array([1.20914518, 0.22893327]), 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: [1.2127348875840198, 1.2109766481830775, 1.2102050582761876] Fitting Results: (array([1.20913776, 0.23016778]), array([9.50677098e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2824992358625658, 0.0010848717011030745] Vacancy Formation Energy: [1.2091451820304602, 1.5887138110071464e-05] FIRE Uncertainty: 1.40483862197e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.2824992358625658 "source-unit" "eV" "source-std-uncert-value" 0.0010848717011030745 } "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" 3.91738608479 "source-unit" "angstrom" } "host-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "host-c" { "source-value" 3.91738608479 "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" 1.2091451820304602 "source-unit" "eV" "source-std-uncert-value" 1.5887138110071464e-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" 3.91738608479 "source-unit" "angstrom" } "host-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "host-c" { "source-value" 3.91738608479 "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" -23.079134835417143 "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" 3.91738608479 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.91738608479 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.91738608479 "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" ] } } ]