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: Si Three_Body_Stillinger_Weber_Zhang_Silicene_Model1_Si__MO_800412945727_003 diamond [5.1775534898] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 01:31:04 -732.653455 2.1564 MDMin: 1 01:31:04 -733.107418 1.7906 MDMin: 2 01:31:04 -733.523117 0.9714 MDMin: 3 01:31:04 -733.630922 0.5422 MDMin: 4 01:31:04 -733.655820 0.5384 MDMin: 5 01:31:05 -733.672759 0.6059 MDMin: 6 01:31:05 -733.683242 0.8131 MDMin: 7 01:31:05 -733.691157 1.3512 MDMin: 8 01:31:05 -733.694223 0.7207 MDMin: 9 01:31:05 -733.697431 0.8132 MDMin: 10 01:31:05 -733.699087 1.2670 MDMin: 11 01:31:05 -733.700430 1.2942 MDMin: 12 01:31:05 -733.701318 0.7623 MDMin: 13 01:31:05 -733.702215 0.7351 MDMin: 14 01:31:05 -733.703009 0.5404 MDMin: 15 01:31:05 -733.703625 0.3749 MDMin: 16 01:31:05 -733.703985 0.4212 MDMin: 17 01:31:05 -733.704256 0.5002 MDMin: 18 01:31:05 -733.704577 0.5792 MDMin: 19 01:31:06 -733.704814 0.5542 MDMin: 20 01:31:06 -733.704957 0.8357 MDMin: 21 01:31:06 -733.705067 0.6010 MDMin: 22 01:31:06 -733.705138 0.7806 MDMin: 23 01:31:06 -733.705271 1.0192 MDMin: 24 01:31:06 -733.705412 1.5114 MDMin: 25 01:31:06 -733.705510 1.6002 MDMin: 26 01:31:06 -733.705573 1.1701 MDMin: 27 01:31:06 -733.705614 0.8182 MDMin: 28 01:31:06 -733.705657 0.4911 MDMin: 29 01:31:06 -733.705703 0.5246 MDMin: 30 01:31:06 -733.705738 0.5526 MDMin: 31 01:31:07 -733.705764 0.5565 MDMin: 32 01:31:07 -733.705794 0.5265 MDMin: 33 01:31:07 -733.705826 0.4460 MDMin: 34 01:31:07 -733.705847 0.3702 MDMin: 35 01:31:07 -733.705863 0.3105 MDMin: 36 01:31:07 -733.705884 0.2480 MDMin: 37 01:31:07 -733.705905 0.2377 MDMin: 38 01:31:07 -733.705919 0.2268 MDMin: 39 01:31:07 -733.705929 0.2163 MDMin: 40 01:31:07 -733.705944 0.2031 MDMin: 41 01:31:07 -733.705962 0.2313 MDMin: 42 01:31:08 -733.705973 0.2456 MDMin: 43 01:31:08 -733.705981 0.2513 MDMin: 44 01:31:08 -733.705993 0.2553 MDMin: 45 01:31:08 -733.706009 0.2469 MDMin: 46 01:31:08 -733.706020 0.2333 MDMin: 47 01:31:08 -733.706026 0.2305 MDMin: 48 01:31:08 -733.706037 0.2393 MDMin: 49 01:31:08 -733.706051 0.2512 MDMin: 50 01:31:08 -733.706063 0.2618 MDMin: 51 01:31:09 -733.706069 0.2683 MDMin: 52 01:31:09 -733.706078 0.2808 MDMin: 53 01:31:09 -733.706090 0.3453 MDMin: 54 01:31:09 -733.706102 0.4185 MDMin: 55 01:31:09 -733.706111 0.4709 MDMin: 56 01:31:09 -733.706119 0.5087 MDMin: 57 01:31:09 -733.706130 0.5931 MDMin: 58 01:31:09 -733.706143 0.7991 MDMin: 59 01:31:09 -733.706154 1.0258 MDMin: 60 01:31:09 -733.706165 1.0841 MDMin: 61 01:31:09 -733.706177 0.8020 MDMin: 62 01:31:09 -733.706189 0.6245 MDMin: 63 01:31:10 -733.706201 0.5347 MDMin: 64 01:31:10 -733.706214 0.4256 MDMin: 65 01:31:10 -733.706228 0.3061 MDMin: 66 01:31:10 -733.706243 0.2216 MDMin: 67 01:31:10 -733.706255 0.1672 MDMin: 68 01:31:10 -733.706271 0.1320 MDMin: 69 01:31:10 -733.706289 0.1319 MDMin: 70 01:31:10 -733.706304 0.1368 MDMin: 71 01:31:10 -733.706318 0.1412 MDMin: 72 01:31:11 -733.706337 0.1480 MDMin: 73 01:31:11 -733.706360 0.1563 MDMin: 74 01:31:11 -733.706377 0.1622 MDMin: 75 01:31:11 -733.706392 0.1673 MDMin: 76 01:31:11 -733.706414 0.1759 MDMin: 77 01:31:11 -733.706443 0.1864 MDMin: 78 01:31:11 -733.706463 0.1934 MDMin: 79 01:31:11 -733.706478 0.1985 MDMin: 80 01:31:11 -733.706503 0.2071 MDMin: 81 01:31:11 -733.706537 0.2180 MDMin: 82 01:31:11 -733.706564 0.2250 MDMin: 83 01:31:11 -733.706579 0.2287 MDMin: 84 01:31:12 -733.706607 0.2345 MDMin: 85 01:31:12 -733.706647 0.2405 MDMin: 86 01:31:12 -733.706681 0.2424 MDMin: 87 01:31:12 -733.706698 0.2425 MDMin: 88 01:31:12 -733.706727 0.2413 MDMin: 89 01:31:12 -733.706771 0.2353 MDMin: 90 01:31:12 -733.706810 0.2263 MDMin: 91 01:31:12 -733.706830 0.2215 MDMin: 92 01:31:12 -733.706860 0.2124 MDMin: 93 01:31:12 -733.706908 0.1951 MDMin: 94 01:31:12 -733.706951 0.1785 MDMin: 95 01:31:12 -733.706971 0.1715 MDMin: 96 01:31:13 -733.707005 0.1588 MDMin: 97 01:31:13 -733.707060 0.1384 MDMin: 98 01:31:13 -733.707108 0.1224 MDMin: 99 01:31:13 -733.707128 0.1167 MDMin: 100 01:31:13 -733.707168 0.1057 MDMin: 101 01:31:13 -733.707232 0.0892 MDMin: 102 01:31:13 -733.707291 0.0771 MDMin: 103 01:31:13 -733.707313 0.0736 MDMin: 104 01:31:13 -733.707354 0.0673 MDMin: 105 01:31:13 -733.707422 0.0580 MDMin: 106 01:31:13 -733.707488 0.0509 MDMin: 107 01:31:14 -733.707514 0.0488 MDMin: 108 01:31:14 -733.707549 0.0461 MDMin: 109 01:31:14 -733.707609 0.0419 MDMin: 110 01:31:14 -733.707676 0.0396 MDMin: 111 01:31:14 -733.707711 0.0395 MDMin: 112 01:31:14 -733.707739 0.0394 MDMin: 113 01:31:14 -733.707795 0.0392 MDMin: 114 01:31:14 -733.707876 0.0390 MDMin: 115 01:31:14 -733.707935 0.0388 MDMin: 116 01:31:14 -733.707960 0.0387 MDMin: 117 01:31:15 -733.708017 0.0385 MDMin: 118 01:31:15 -733.708112 0.0383 MDMin: 119 01:31:15 -733.706108 1.1929 MDMin: 120 01:31:15 -733.704700 1.1692 MDMin: 121 01:31:15 -733.701625 1.1684 MDMin: 122 01:31:15 -733.697456 1.1486 MDMin: 123 01:31:15 -733.692717 0.5056 MDMin: 124 01:31:15 -733.689521 0.5264 MDMin: 125 01:31:15 -733.688836 0.2802 MDMin: 126 01:31:15 -733.686618 0.1569 MDMin: 127 01:31:15 -733.684737 0.1336 MDMin: 128 01:31:16 -733.682850 0.1211 MDMin: 129 01:31:16 -733.681028 0.1298 MDMin: 130 01:31:16 -733.679421 0.1523 MDMin: 131 01:31:16 -733.677909 0.1797 MDMin: 132 01:31:16 -733.676341 0.2258 MDMin: 133 01:31:16 -733.674759 0.3006 MDMin: 134 01:31:16 -733.673281 0.4401 MDMin: 135 01:31:16 -733.671906 0.7065 MDMin: 136 01:31:16 -733.670549 1.2615 MDMin: 137 01:31:16 -733.669185 1.8648 MDMin: 138 01:31:16 -733.667746 0.4251 MDMin: 139 01:31:16 -733.666902 0.3733 MDMin: 140 01:31:17 -733.666060 0.3549 MDMin: 141 01:31:17 -733.664957 0.3214 MDMin: 142 01:31:17 -733.663913 0.2733 MDMin: 143 01:31:17 -733.663281 0.2455 MDMin: 144 01:31:17 -733.662513 0.2073 MDMin: 145 01:31:17 -733.661502 0.1586 MDMin: 146 01:31:17 -733.660664 0.1213 MDMin: 147 01:31:17 -733.660230 0.1108 MDMin: 148 01:31:18 -733.659603 0.1062 MDMin: 149 01:31:18 -733.658793 0.1004 MDMin: 150 01:31:18 -733.658211 0.0924 MDMin: 151 01:31:18 -733.657996 0.0921 MDMin: 152 01:31:18 -733.657707 0.0873 MDMin: 153 01:31:18 -733.657506 0.0873 MDMin: 154 01:31:18 -733.657727 0.0927 MDMin: 155 01:31:18 -733.658043 0.1016 MDMin: 156 01:31:18 -733.658628 0.1137 MDMin: 157 01:31:19 -733.660070 0.1352 MDMin: 158 01:31:19 -733.662907 0.1651 MDMin: 159 01:31:19 -733.666045 0.1897 MDMin: 160 01:31:19 -733.668953 0.2083 MDMin: 161 01:31:19 -733.674413 0.2370 MDMin: 162 01:31:19 -733.684319 0.2754 MDMin: 163 01:31:19 -733.697607 0.3104 MDMin: 164 01:31:19 -733.709359 0.3308 MDMin: 165 01:31:19 -733.721636 0.3449 MDMin: 166 01:31:19 -733.739411 0.3552 MDMin: 167 01:31:19 -733.738814 0.8399 MDMin: 168 01:31:19 -733.737028 0.8099 MDMin: 169 01:31:20 -733.733613 1.1771 MDMin: 170 01:31:20 -733.729582 1.6041 MDMin: 171 01:31:20 -733.725821 1.4833 MDMin: 172 01:31:20 -733.723281 1.0519 MDMin: 173 01:31:20 -733.722832 0.8180 MDMin: 174 01:31:20 -733.720321 0.4519 MDMin: 175 01:31:20 -733.715407 0.1461 MDMin: 176 01:31:20 -733.714811 0.1328 MDMin: 177 01:31:20 -733.714889 0.1309 MDMin: 178 01:31:20 -733.712630 0.1250 MDMin: 179 01:31:20 -733.709454 0.1194 MDMin: 180 01:31:20 -733.707623 0.1172 MDMin: 181 01:31:21 -733.707133 0.1161 MDMin: 182 01:31:21 -733.705018 0.1135 MDMin: 183 01:31:21 -733.701680 0.1179 MDMin: 184 01:31:21 -733.696991 0.1263 MDMin: 185 01:31:21 -733.697073 0.1308 MDMin: 186 01:31:21 -733.696682 0.1340 MDMin: 187 01:31:21 -733.694784 0.1419 MDMin: 188 01:31:21 -733.691911 0.1559 MDMin: 189 01:31:21 -733.687763 0.1782 MDMin: 190 01:31:21 -733.685047 0.1930 MDMin: 191 01:31:21 -733.686992 0.1977 MDMin: 192 01:31:22 -733.685331 0.2144 MDMin: 193 01:31:22 -733.682718 0.2395 MDMin: 194 01:31:22 -733.679098 0.2618 MDMin: 195 01:31:22 -733.680753 0.2688 MDMin: 196 01:31:22 -733.680249 0.2756 MDMin: 197 01:31:22 -733.678837 0.2807 MDMin: 198 01:31:22 -733.676838 0.2753 MDMin: 199 01:31:22 -733.676059 0.2607 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 735.131913 Iterations: 17 Function evaluations: 34 Formation Energy: 3.42947668801 Migration Energy: -1.22390152505 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 01:31:24 -1747.778555 2.1564 MDMin: 1 01:31:24 -1748.232518 1.7906 MDMin: 2 01:31:24 -1748.648216 0.9714 MDMin: 3 01:31:24 -1748.756022 0.5422 MDMin: 4 01:31:24 -1748.780922 0.5384 MDMin: 5 01:31:25 -1748.797905 0.6059 MDMin: 6 01:31:25 -1748.808624 0.8120 MDMin: 7 01:31:25 -1748.817098 1.3517 MDMin: 8 01:31:25 -1748.820499 0.7022 MDMin: 9 01:31:25 -1748.824212 0.8234 MDMin: 10 01:31:26 -1748.826221 1.2740 MDMin: 11 01:31:26 -1748.827867 1.2924 MDMin: 12 01:31:26 -1748.829047 0.7535 MDMin: 13 01:31:26 -1748.830066 0.7357 MDMin: 14 01:31:26 -1748.831132 0.5479 MDMin: 15 01:31:27 -1748.832040 0.4410 MDMin: 16 01:31:27 -1748.832498 0.4944 MDMin: 17 01:31:27 -1748.832855 0.5565 MDMin: 18 01:31:27 -1748.833305 0.5712 MDMin: 19 01:31:27 -1748.833679 0.5725 MDMin: 20 01:31:28 -1748.833900 0.8697 MDMin: 21 01:31:28 -1748.834074 0.6555 MDMin: 22 01:31:28 -1748.834194 0.8637 MDMin: 23 01:31:28 -1748.834423 1.0815 MDMin: 24 01:31:29 -1748.834669 1.5516 MDMin: 25 01:31:29 -1748.834839 1.5427 MDMin: 26 01:31:29 -1748.834946 1.0606 MDMin: 27 01:31:29 -1748.835016 0.7306 MDMin: 28 01:31:29 -1748.835092 0.4726 MDMin: 29 01:31:30 -1748.835176 0.5332 MDMin: 30 01:31:30 -1748.835238 0.5589 MDMin: 31 01:31:30 -1748.835282 0.5592 MDMin: 32 01:31:30 -1748.835335 0.5232 MDMin: 33 01:31:31 -1748.835393 0.4325 MDMin: 34 01:31:31 -1748.835432 0.3564 MDMin: 35 01:31:31 -1748.835459 0.3031 MDMin: 36 01:31:31 -1748.835496 0.2272 MDMin: 37 01:31:32 -1748.835539 0.2209 MDMin: 38 01:31:32 -1748.835565 0.2460 MDMin: 39 01:31:32 -1748.835582 0.2592 MDMin: 40 01:31:32 -1748.835612 0.2748 MDMin: 41 01:31:33 -1748.835651 0.2734 MDMin: 42 01:31:33 -1748.835675 0.2613 MDMin: 43 01:31:33 -1748.835687 0.2517 MDMin: 44 01:31:33 -1748.835713 0.2259 MDMin: 45 01:31:33 -1748.835752 0.1760 MDMin: 46 01:31:34 -1748.835786 0.1930 MDMin: 47 01:31:34 -1748.835799 0.2152 MDMin: 48 01:31:34 -1748.835811 0.2431 MDMin: 49 01:31:34 -1748.835835 0.3049 MDMin: 50 01:31:35 -1748.835864 0.4051 MDMin: 51 01:31:35 -1748.835885 0.4979 MDMin: 52 01:31:35 -1748.835898 0.5540 MDMin: 53 01:31:35 -1748.835913 0.6090 MDMin: 54 01:31:36 -1748.835935 0.6273 MDMin: 55 01:31:36 -1748.835956 0.7559 MDMin: 56 01:31:36 -1748.835972 0.9186 MDMin: 57 01:31:36 -1748.835988 0.9944 MDMin: 58 01:31:36 -1748.836007 0.7991 MDMin: 59 01:31:37 -1748.836028 0.6490 MDMin: 60 01:31:37 -1748.836044 0.5875 MDMin: 61 01:31:37 -1748.836061 0.5130 MDMin: 62 01:31:37 -1748.836083 0.3977 MDMin: 63 01:31:37 -1748.836105 0.2964 MDMin: 64 01:31:38 -1748.836121 0.2447 MDMin: 65 01:31:38 -1748.836140 0.2189 MDMin: 66 01:31:38 -1748.836167 0.1901 MDMin: 67 01:31:38 -1748.836191 0.1662 MDMin: 68 01:31:38 -1748.836206 0.1577 MDMin: 69 01:31:38 -1748.836230 0.1670 MDMin: 70 01:31:39 -1748.836265 0.1815 MDMin: 71 01:31:39 -1748.836291 0.1926 MDMin: 72 01:31:39 -1748.836306 0.1989 MDMin: 73 01:31:39 -1748.836335 0.2123 MDMin: 74 01:31:39 -1748.836380 0.2332 MDMin: 75 01:31:40 -1748.836418 0.2489 MDMin: 76 01:31:40 -1748.836435 0.2548 MDMin: 77 01:31:40 -1748.836464 0.2652 MDMin: 78 01:31:40 -1748.836512 0.2779 MDMin: 79 01:31:40 -1748.836557 0.2832 MDMin: 80 01:31:40 -1748.836579 0.2837 MDMin: 81 01:31:41 -1748.836603 0.2825 MDMin: 82 01:31:41 -1748.836646 0.2755 MDMin: 83 01:31:41 -1748.836695 0.2600 MDMin: 84 01:31:41 -1748.836722 0.2502 MDMin: 85 01:31:41 -1748.836743 0.2416 MDMin: 86 01:31:42 -1748.836786 0.2214 MDMin: 87 01:31:42 -1748.836849 0.1877 MDMin: 88 01:31:42 -1748.836892 0.1669 MDMin: 89 01:31:42 -1748.836909 0.1601 MDMin: 90 01:31:42 -1748.836960 0.1373 MDMin: 91 01:31:43 -1748.837032 0.1086 MDMin: 92 01:31:43 -1748.837071 0.0970 MDMin: 93 01:31:43 -1748.837088 0.0928 MDMin: 94 01:31:43 -1748.837142 0.0792 MDMin: 95 01:31:43 -1748.837211 0.0645 MDMin: 96 01:31:43 -1748.837249 0.0585 MDMin: 97 01:31:44 -1748.837270 0.0557 MDMin: 98 01:31:44 -1748.837324 0.0485 MDMin: 99 01:31:44 -1748.837417 0.0422 MDMin: 100 01:31:44 -1748.837553 0.0417 MDMin: 101 01:31:44 -1748.837731 0.0409 MDMin: 102 01:31:44 -1748.837801 0.0406 MDMin: 103 01:31:45 -1748.837824 0.0405 MDMin: 104 01:31:45 -1748.837910 0.0402 MDMin: 105 01:31:45 -1748.837956 0.0400 MDMin: 106 01:31:45 -1748.837981 0.0399 MDMin: 107 01:31:45 -1748.838047 0.0397 MDMin: 108 01:31:46 -1748.838157 0.0393 MDMin: 109 01:31:46 -1748.838303 0.0388 MDMin: 110 01:31:46 -1748.838382 0.0385 MDMin: 111 01:31:46 -1748.838264 1.2116 MDMin: 112 01:31:46 -1748.836922 1.1938 MDMin: 113 01:31:46 -1748.833994 1.2012 MDMin: 114 01:31:47 -1748.830046 1.1472 MDMin: 115 01:31:47 -1748.825519 0.4581 MDMin: 116 01:31:47 -1748.822590 0.5411 MDMin: 117 01:31:47 -1748.821777 0.2645 MDMin: 118 01:31:47 -1748.819430 0.1452 MDMin: 119 01:31:47 -1748.816849 0.1554 MDMin: 120 01:31:48 -1748.814512 0.1182 MDMin: 121 01:31:48 -1748.812810 0.1359 MDMin: 122 01:31:48 -1748.811249 0.1595 MDMin: 123 01:31:48 -1748.809506 0.1960 MDMin: 124 01:31:48 -1748.807744 0.2602 MDMin: 125 01:31:49 -1748.806210 0.3610 MDMin: 126 01:31:49 -1748.804829 0.5447 MDMin: 127 01:31:49 -1748.803408 0.9352 MDMin: 128 01:31:49 -1748.801947 1.6580 MDMin: 129 01:31:49 -1748.800486 1.3622 MDMin: 130 01:31:49 -1748.798756 1.6728 MDMin: 131 01:31:50 -1748.798404 0.6570 MDMin: 132 01:31:50 -1748.797033 0.6526 MDMin: 133 01:31:50 -1748.796709 0.3164 MDMin: 134 01:31:50 -1748.795581 0.3115 MDMin: 135 01:31:50 -1748.794888 0.3047 MDMin: 136 01:31:50 -1748.794105 0.3101 MDMin: 137 01:31:51 -1748.793138 0.3228 MDMin: 138 01:31:51 -1748.792298 0.3002 MDMin: 139 01:31:51 -1748.791824 0.2960 MDMin: 140 01:31:51 -1748.791380 0.2700 MDMin: 141 01:31:51 -1748.790870 0.2393 MDMin: 142 01:31:52 -1748.790504 0.1907 MDMin: 143 01:31:52 -1748.790413 0.2005 MDMin: 144 01:31:52 -1748.790463 0.2097 MDMin: 145 01:31:52 -1748.790778 0.2256 MDMin: 146 01:31:52 -1748.791695 0.2396 MDMin: 147 01:31:52 -1748.793085 0.2515 MDMin: 148 01:31:53 -1748.794541 0.2543 MDMin: 149 01:31:53 -1748.797258 0.2568 MDMin: 150 01:31:53 -1748.802627 0.2492 MDMin: 151 01:31:53 -1748.810482 0.2342 MDMin: 152 01:31:53 -1748.818014 0.2632 MDMin: 153 01:31:53 -1748.828854 0.3027 MDMin: 154 01:31:54 -1748.848319 0.3571 MDMin: 155 01:31:54 -1748.877652 0.4161 MDMin: 156 01:31:54 -1748.878096 0.9685 MDMin: 157 01:31:54 -1748.877770 0.6277 MDMin: 158 01:31:54 -1748.874129 0.9763 MDMin: 159 01:31:54 -1748.867362 0.9703 MDMin: 160 01:31:55 -1748.843198 0.2461 MDMin: 161 01:31:55 -1748.864017 0.1981 MDMin: 162 01:31:55 -1748.857667 0.1449 MDMin: 163 01:31:55 -1748.862310 0.1307 MDMin: 164 01:31:55 -1748.858777 0.1150 MDMin: 165 01:31:56 -1748.857492 0.1155 MDMin: 166 01:31:56 -1748.856066 0.1149 MDMin: 167 01:31:56 -1748.853314 0.1126 MDMin: 168 01:31:56 -1748.849745 0.1091 MDMin: 169 01:31:56 -1748.847906 0.1065 MDMin: 170 01:31:56 -1748.846894 0.1068 MDMin: 171 01:31:57 -1748.844469 0.1092 MDMin: 172 01:31:57 -1748.841014 0.1130 MDMin: 173 01:31:57 -1748.838197 0.1172 MDMin: 174 01:31:57 -1748.837734 0.1191 MDMin: 175 01:31:57 -1748.835698 0.1232 MDMin: 176 01:31:57 -1748.832651 0.1305 MDMin: 177 01:31:58 -1748.829505 0.1398 MDMin: 178 01:31:58 -1748.828793 0.1438 MDMin: 179 01:31:58 -1748.827478 0.1495 MDMin: 180 01:31:58 -1748.825309 0.1595 MDMin: 181 01:31:58 -1748.822705 0.1737 MDMin: 182 01:31:58 -1748.821073 0.1844 MDMin: 183 01:31:59 -1748.820291 0.1915 MDMin: 184 01:31:59 -1748.818689 0.2035 MDMin: 185 01:31:59 -1748.816499 0.2216 MDMin: 186 01:31:59 -1748.814508 0.2367 MDMin: 187 01:31:59 -1748.813739 0.2439 MDMin: 188 01:32:00 -1748.812664 0.2500 MDMin: 189 01:32:00 -1748.811055 0.2560 MDMin: 190 01:32:00 -1748.809300 0.2528 MDMin: 191 01:32:00 -1748.808312 0.2455 MDMin: 192 01:32:00 -1748.807566 0.2517 MDMin: 193 01:32:00 -1748.806321 0.3025 MDMin: 194 01:32:01 -1748.804774 0.3891 MDMin: 195 01:32:01 -1748.803521 0.4927 MDMin: 196 01:32:01 -1748.802808 0.5899 MDMin: 197 01:32:01 -1748.801919 0.7048 MDMin: 198 01:32:01 -1748.800767 0.8089 MDMin: 199 01:32:01 -1748.799550 0.7973 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1750.436716 Iterations: 16 Function evaluations: 32 Formation Energy: 3.42947668801 Migration Energy: -1.40360548798 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 01:32:03 -3421.363179 2.1564 MDMin: 1 01:32:03 -3421.817142 1.7906 MDMin: 2 01:32:04 -3422.232840 0.9714 MDMin: 3 01:32:04 -3422.340646 0.5422 MDMin: 4 01:32:04 -3422.365546 0.5384 MDMin: 5 01:32:05 -3422.382529 0.6059 MDMin: 6 01:32:05 -3422.393248 0.8120 MDMin: 7 01:32:05 -3422.401729 1.3517 MDMin: 8 01:32:06 -3422.405148 0.7016 MDMin: 9 01:32:06 -3422.408911 0.8236 MDMin: 10 01:32:06 -3422.410970 1.2746 MDMin: 11 01:32:07 -3422.412672 1.2922 MDMin: 12 01:32:07 -3422.413917 0.7530 MDMin: 13 01:32:07 -3422.414979 0.7359 MDMin: 14 01:32:08 -3422.416126 0.5488 MDMin: 15 01:32:08 -3422.417135 0.4509 MDMin: 16 01:32:08 -3422.417636 0.5053 MDMin: 17 01:32:08 -3422.418036 0.5643 MDMin: 18 01:32:09 -3422.418553 0.5672 MDMin: 19 01:32:09 -3422.418999 0.5761 MDMin: 20 01:32:09 -3422.419264 0.8742 MDMin: 21 01:32:10 -3422.419475 0.6607 MDMin: 22 01:32:10 -3422.419626 0.8721 MDMin: 23 01:32:10 -3422.419918 1.0886 MDMin: 24 01:32:11 -3422.420240 1.5563 MDMin: 25 01:32:11 -3422.420466 1.5302 MDMin: 26 01:32:11 -3422.420612 1.0348 MDMin: 27 01:32:12 -3422.420706 0.7106 MDMin: 28 01:32:12 -3422.420812 0.4651 MDMin: 29 01:32:12 -3422.420930 0.5290 MDMin: 30 01:32:13 -3422.421017 0.5572 MDMin: 31 01:32:13 -3422.421079 0.5598 MDMin: 32 01:32:13 -3422.421155 0.5265 MDMin: 33 01:32:14 -3422.421238 0.4368 MDMin: 34 01:32:14 -3422.421293 0.3613 MDMin: 35 01:32:14 -3422.421330 0.3085 MDMin: 36 01:32:15 -3422.421384 0.2317 MDMin: 37 01:32:15 -3422.421447 0.1825 MDMin: 38 01:32:15 -3422.421483 0.2068 MDMin: 39 01:32:15 -3422.421508 0.2254 MDMin: 40 01:32:16 -3422.421551 0.2544 MDMin: 41 01:32:16 -3422.421608 0.2746 MDMin: 42 01:32:16 -3422.421645 0.2760 MDMin: 43 01:32:17 -3422.421663 0.2709 MDMin: 44 01:32:17 -3422.421697 0.2550 MDMin: 45 01:32:17 -3422.421747 0.2146 MDMin: 46 01:32:18 -3422.421787 0.2169 MDMin: 47 01:32:18 -3422.421804 0.2207 MDMin: 48 01:32:18 -3422.421827 0.2533 MDMin: 49 01:32:19 -3422.421863 0.3275 MDMin: 50 01:32:19 -3422.421898 0.4269 MDMin: 51 01:32:19 -3422.421920 0.5035 MDMin: 52 01:32:20 -3422.421938 0.5690 MDMin: 53 01:32:20 -3422.421963 0.6458 MDMin: 54 01:32:20 -3422.421993 0.6712 MDMin: 55 01:32:21 -3422.422018 0.7180 MDMin: 56 01:32:21 -3422.422038 0.8546 MDMin: 57 01:32:21 -3422.422060 0.9568 MDMin: 58 01:32:22 -3422.422087 0.7883 MDMin: 59 01:32:22 -3422.422112 0.6034 MDMin: 60 01:32:22 -3422.422131 0.5927 MDMin: 61 01:32:23 -3422.422155 0.5359 MDMin: 62 01:32:23 -3422.422185 0.4180 MDMin: 63 01:32:23 -3422.422211 0.3321 MDMin: 64 01:32:23 -3422.422228 0.2863 MDMin: 65 01:32:24 -3422.422257 0.2143 MDMin: 66 01:32:24 -3422.422297 0.1700 MDMin: 67 01:32:24 -3422.422324 0.1799 MDMin: 68 01:32:25 -3422.422339 0.1854 MDMin: 69 01:32:25 -3422.422375 0.2010 MDMin: 70 01:32:25 -3422.422435 0.2293 MDMin: 71 01:32:26 -3422.422522 0.2688 MDMin: 72 01:32:26 -3422.422592 0.2943 MDMin: 73 01:32:26 -3422.422623 0.2978 MDMin: 74 01:32:27 -3422.422664 0.3038 MDMin: 75 01:32:27 -3422.422732 0.3015 MDMin: 76 01:32:27 -3422.422826 0.2717 MDMin: 77 01:32:28 -3422.422881 0.2453 MDMin: 78 01:32:28 -3422.422898 0.2385 MDMin: 79 01:32:28 -3422.422957 0.2074 MDMin: 80 01:32:29 -3422.422991 0.1896 MDMin: 81 01:32:29 -3422.423014 0.1787 MDMin: 82 01:32:29 -3422.423063 0.1553 MDMin: 83 01:32:30 -3422.423140 0.1215 MDMin: 84 01:32:30 -3422.423198 0.1019 MDMin: 85 01:32:30 -3422.423218 0.0969 MDMin: 86 01:32:31 -3422.423277 0.0814 MDMin: 87 01:32:31 -3422.423363 0.0632 MDMin: 88 01:32:31 -3422.423416 0.0553 MDMin: 89 01:32:32 -3422.423435 0.0531 MDMin: 90 01:32:32 -3422.423498 0.0458 MDMin: 91 01:32:32 -3422.423575 0.0431 MDMin: 92 01:32:32 -3422.423615 0.0429 MDMin: 93 01:32:33 -3422.423640 0.0428 MDMin: 94 01:32:33 -3422.423701 0.0425 MDMin: 95 01:32:33 -3422.423799 0.0422 MDMin: 96 01:32:34 -3422.423913 0.0417 MDMin: 97 01:32:34 -3422.423950 0.0416 MDMin: 98 01:32:34 -3422.423971 0.0415 MDMin: 99 01:32:35 -3422.424035 0.0413 MDMin: 100 01:32:35 -3422.424134 0.0409 MDMin: 101 01:32:35 -3422.424213 0.0406 MDMin: 102 01:32:36 -3422.424241 0.0405 MDMin: 103 01:32:36 -3422.424305 0.0403 MDMin: 104 01:32:36 -3422.424413 0.0399 MDMin: 105 01:32:37 -3422.424542 0.0395 MDMin: 106 01:32:37 -3422.424592 0.0393 MDMin: 107 01:32:37 -3422.424615 0.0392 MDMin: 108 01:32:38 -3422.424690 0.0390 MDMin: 109 01:32:38 -3422.424794 0.0387 MDMin: 110 01:32:38 -3422.424383 1.2138 MDMin: 111 01:32:39 -3422.423195 1.1985 MDMin: 112 01:32:39 -3422.420569 1.2077 MDMin: 113 01:32:39 -3422.416992 1.1540 MDMin: 114 01:32:40 -3422.412843 0.4657 MDMin: 115 01:32:40 -3422.410214 0.5036 MDMin: 116 01:32:40 -3422.409504 0.2634 MDMin: 117 01:32:40 -3422.407338 0.1509 MDMin: 118 01:32:41 -3422.405016 0.1344 MDMin: 119 01:32:41 -3422.403014 0.1149 MDMin: 120 01:32:41 -3422.401547 0.1292 MDMin: 121 01:32:42 -3422.400023 0.1502 MDMin: 122 01:32:42 -3422.398239 0.1832 MDMin: 123 01:32:42 -3422.396479 0.2390 MDMin: 124 01:32:42 -3422.395015 0.3181 MDMin: 125 01:32:43 -3422.393654 0.4576 MDMin: 126 01:32:43 -3422.392182 0.7578 MDMin: 127 01:32:43 -3422.390649 1.4005 MDMin: 128 01:32:44 -3422.389147 1.7994 MDMin: 129 01:32:44 -3422.387519 1.1416 MDMin: 130 01:32:44 -3422.387142 0.5306 MDMin: 131 01:32:45 -3422.385806 0.3957 MDMin: 132 01:32:45 -3422.385061 0.1848 MDMin: 133 01:32:45 -3422.384109 0.2092 MDMin: 134 01:32:45 -3422.382861 0.2305 MDMin: 135 01:32:46 -3422.381821 0.2570 MDMin: 136 01:32:46 -3422.381267 0.2615 MDMin: 137 01:32:46 -3422.380563 0.2723 MDMin: 138 01:32:47 -3422.379673 0.2724 MDMin: 139 01:32:47 -3422.378954 0.2666 MDMin: 140 01:32:47 -3422.378632 0.2538 MDMin: 141 01:32:47 -3422.378348 0.2407 MDMin: 142 01:32:48 -3422.378100 0.2124 MDMin: 143 01:32:48 -3422.378142 0.1811 MDMin: 144 01:32:48 -3422.378423 0.1596 MDMin: 145 01:32:49 -3422.378866 0.1445 MDMin: 146 01:32:49 -3422.379946 0.1260 MDMin: 147 01:32:49 -3422.382263 0.1411 MDMin: 148 01:32:49 -3422.385263 0.1531 MDMin: 149 01:32:50 -3422.388026 0.1643 MDMin: 150 01:32:50 -3422.393149 0.1948 MDMin: 151 01:32:50 -3422.403057 0.2415 MDMin: 152 01:32:51 -3422.417726 0.2938 MDMin: 153 01:32:51 -3422.432412 0.3346 MDMin: 154 01:32:51 -3422.449880 0.3733 MDMin: 155 01:32:51 -3422.465782 0.9701 MDMin: 156 01:32:52 -3422.464199 0.5574 MDMin: 157 01:32:52 -3422.461269 0.9044 MDMin: 158 01:32:53 -3422.457505 1.0652 MDMin: 159 01:32:53 -3422.451744 0.2807 MDMin: 160 01:32:53 -3422.453448 0.2111 MDMin: 161 01:32:54 -3422.450523 0.1412 MDMin: 162 01:32:54 -3422.447132 0.1156 MDMin: 163 01:32:54 -3422.445785 0.1157 MDMin: 164 01:32:54 -3422.443974 0.1156 MDMin: 165 01:32:55 -3422.441116 0.1128 MDMin: 166 01:32:55 -3422.437962 0.1088 MDMin: 167 01:32:55 -3422.436359 0.1109 MDMin: 168 01:32:56 -3422.434915 0.1132 MDMin: 169 01:32:56 -3422.432511 0.1176 MDMin: 170 01:32:56 -3422.429383 0.1245 MDMin: 171 01:32:56 -3422.427039 0.1311 MDMin: 172 01:32:57 -3422.425926 0.1350 MDMin: 173 01:32:57 -3422.423930 0.1423 MDMin: 174 01:32:57 -3422.421011 0.1551 MDMin: 175 01:32:58 -3422.418032 0.1708 MDMin: 176 01:32:58 -3422.416607 0.1805 MDMin: 177 01:32:58 -3422.415523 0.1881 MDMin: 178 01:32:58 -3422.413609 0.2025 MDMin: 179 01:32:59 -3422.411006 0.2225 MDMin: 180 01:32:59 -3422.408618 0.2397 MDMin: 181 01:32:59 -3422.407650 0.2444 MDMin: 182 01:33:00 -3422.406526 0.2485 MDMin: 183 01:33:00 -3422.404768 0.2487 MDMin: 184 01:33:00 -3422.402723 0.2381 MDMin: 185 01:33:00 -3422.401561 0.2243 MDMin: 186 01:33:01 -3422.400881 0.2141 MDMin: 187 01:33:01 -3422.399477 0.1930 MDMin: 188 01:33:01 -3422.397488 0.2414 MDMin: 189 01:33:02 -3422.395808 0.3042 MDMin: 190 01:33:02 -3422.395266 0.3469 MDMin: 191 01:33:02 -3422.394312 0.4175 MDMin: 192 01:33:02 -3422.392933 0.5462 MDMin: 193 01:33:03 -3422.391414 0.7122 MDMin: 194 01:33:03 -3422.390198 0.8211 MDMin: 195 01:33:03 -3422.389652 0.8328 MDMin: 196 01:33:04 -3422.389010 0.7629 MDMin: 197 01:33:04 -3422.388075 0.6058 MDMin: 198 01:33:04 -3422.387222 0.4661 MDMin: 199 01:33:04 -3422.386839 0.3882 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3423.936897 Iterations: 17 Function evaluations: 34 Formation Energy: 3.42947668801 Migration Energy: -1.31916224022 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.2239015250534067, 3.4294766880112775] [4, -1.4036054879827589, 3.429476688011164] [5, -1.3191622402177927, 3.4294766880097995] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-1.2239015250534067, -1.4036054879827589] Fitting Results: (array([-1.53474081, 8.39266076]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-1.4036054879827589, -1.3191622402177927] Fitting Results: (array([ -1.23056605, -11.0745243 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-1.2239015250534067, -1.4036054879827589, -1.3191622402177927] Fitting Results: (array([-1.40433511, 4.39049025]), array([0.00742913]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.4294766880112775, 3.429476688011164] Fitting Results: (array([3.42947669e+00, 5.25021255e-12]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.429476688011164, 3.4294766880097995] Fitting Results: (array([3.42947669e+00, 1.78815490e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.4294766880112775, 3.429476688011164, 3.4294766880097995] Fitting Results: (array([3.42947669e+00, 4.10403023e-11]), array([5.90498919e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.2305660458414345, 0.17376906596222352] Vacancy Formation Energy: [3.429476688008366, 1.553868145265369e-12] 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" -1.2305660458414345 "source-unit" "eV" "source-std-uncert-value" 0.17376906596222352 } "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" [ "diamond" ] } "host-a" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-c" { "source-value" 5.1775534898 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.429476688008366 "source-unit" "eV" "source-std-uncert-value" 1.553868145265369e-12 } "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" [ "diamond" ] } "host-a" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "host-c" { "source-value" 5.1775534898 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -27.435813504088653 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.1775534898 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.1775534898 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.1775534898 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]