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_002 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 22:53:39 -732.653455 2.1564 MDMin: 1 22:53:39 -733.107418 1.7906 MDMin: 2 22:53:39 -733.523117 0.9714 MDMin: 3 22:53:39 -733.630922 0.5422 MDMin: 4 22:53:40 -733.655820 0.5384 MDMin: 5 22:53:40 -733.672759 0.6059 MDMin: 6 22:53:40 -733.683242 0.8131 MDMin: 7 22:53:40 -733.691157 1.3512 MDMin: 8 22:53:40 -733.694223 0.7207 MDMin: 9 22:53:40 -733.697431 0.8132 MDMin: 10 22:53:40 -733.699087 1.2670 MDMin: 11 22:53:40 -733.700430 1.2942 MDMin: 12 22:53:40 -733.701318 0.7623 MDMin: 13 22:53:41 -733.702215 0.7351 MDMin: 14 22:53:41 -733.703009 0.5404 MDMin: 15 22:53:41 -733.703625 0.3749 MDMin: 16 22:53:41 -733.703985 0.4212 MDMin: 17 22:53:41 -733.704256 0.5002 MDMin: 18 22:53:42 -733.704577 0.5792 MDMin: 19 22:53:42 -733.704814 0.5542 MDMin: 20 22:53:42 -733.704957 0.8357 MDMin: 21 22:53:42 -733.705067 0.6010 MDMin: 22 22:53:42 -733.705138 0.7806 MDMin: 23 22:53:42 -733.705271 1.0192 MDMin: 24 22:53:42 -733.705412 1.5114 MDMin: 25 22:53:42 -733.705510 1.6002 MDMin: 26 22:53:42 -733.705573 1.1701 MDMin: 27 22:53:42 -733.705614 0.8182 MDMin: 28 22:53:43 -733.705657 0.4911 MDMin: 29 22:53:43 -733.705703 0.5246 MDMin: 30 22:53:43 -733.705738 0.5526 MDMin: 31 22:53:43 -733.705764 0.5565 MDMin: 32 22:53:43 -733.705794 0.5265 MDMin: 33 22:53:43 -733.705826 0.4460 MDMin: 34 22:53:43 -733.705847 0.3702 MDMin: 35 22:53:44 -733.705863 0.3105 MDMin: 36 22:53:44 -733.705884 0.2480 MDMin: 37 22:53:44 -733.705905 0.2377 MDMin: 38 22:53:44 -733.705919 0.2268 MDMin: 39 22:53:44 -733.705929 0.2163 MDMin: 40 22:53:44 -733.705944 0.2031 MDMin: 41 22:53:44 -733.705962 0.2313 MDMin: 42 22:53:44 -733.705973 0.2456 MDMin: 43 22:53:45 -733.705981 0.2513 MDMin: 44 22:53:45 -733.705993 0.2553 MDMin: 45 22:53:45 -733.706009 0.2469 MDMin: 46 22:53:45 -733.706020 0.2333 MDMin: 47 22:53:45 -733.706026 0.2305 MDMin: 48 22:53:45 -733.706037 0.2393 MDMin: 49 22:53:45 -733.706051 0.2512 MDMin: 50 22:53:46 -733.706063 0.2618 MDMin: 51 22:53:46 -733.706069 0.2683 MDMin: 52 22:53:46 -733.706078 0.2808 MDMin: 53 22:53:46 -733.706090 0.3453 MDMin: 54 22:53:46 -733.706102 0.4185 MDMin: 55 22:53:47 -733.706111 0.4709 MDMin: 56 22:53:47 -733.706119 0.5087 MDMin: 57 22:53:47 -733.706130 0.5931 MDMin: 58 22:53:47 -733.706143 0.7991 MDMin: 59 22:53:47 -733.706154 1.0258 MDMin: 60 22:53:47 -733.706165 1.0841 MDMin: 61 22:53:47 -733.706177 0.8020 MDMin: 62 22:53:47 -733.706189 0.6245 MDMin: 63 22:53:47 -733.706201 0.5347 MDMin: 64 22:53:48 -733.706214 0.4256 MDMin: 65 22:53:48 -733.706228 0.3061 MDMin: 66 22:53:48 -733.706243 0.2216 MDMin: 67 22:53:48 -733.706255 0.1672 MDMin: 68 22:53:48 -733.706271 0.1320 MDMin: 69 22:53:48 -733.706289 0.1319 MDMin: 70 22:53:48 -733.706304 0.1368 MDMin: 71 22:53:48 -733.706318 0.1412 MDMin: 72 22:53:48 -733.706337 0.1480 MDMin: 73 22:53:48 -733.706360 0.1563 MDMin: 74 22:53:49 -733.706377 0.1622 MDMin: 75 22:53:49 -733.706392 0.1673 MDMin: 76 22:53:49 -733.706414 0.1759 MDMin: 77 22:53:49 -733.706443 0.1864 MDMin: 78 22:53:49 -733.706463 0.1934 MDMin: 79 22:53:49 -733.706478 0.1985 MDMin: 80 22:53:49 -733.706503 0.2071 MDMin: 81 22:53:49 -733.706537 0.2180 MDMin: 82 22:53:50 -733.706564 0.2250 MDMin: 83 22:53:50 -733.706579 0.2287 MDMin: 84 22:53:50 -733.706607 0.2345 MDMin: 85 22:53:50 -733.706647 0.2405 MDMin: 86 22:53:50 -733.706681 0.2424 MDMin: 87 22:53:51 -733.706698 0.2425 MDMin: 88 22:53:51 -733.706727 0.2413 MDMin: 89 22:53:51 -733.706771 0.2353 MDMin: 90 22:53:51 -733.706810 0.2263 MDMin: 91 22:53:51 -733.706830 0.2215 MDMin: 92 22:53:51 -733.706860 0.2124 MDMin: 93 22:53:51 -733.706908 0.1951 MDMin: 94 22:53:52 -733.706951 0.1785 MDMin: 95 22:53:52 -733.706971 0.1715 MDMin: 96 22:53:52 -733.707005 0.1588 MDMin: 97 22:53:52 -733.707060 0.1384 MDMin: 98 22:53:52 -733.707108 0.1224 MDMin: 99 22:53:52 -733.707128 0.1167 MDMin: 100 22:53:52 -733.707168 0.1057 MDMin: 101 22:53:53 -733.707232 0.0892 MDMin: 102 22:53:53 -733.707291 0.0771 MDMin: 103 22:53:53 -733.707313 0.0736 MDMin: 104 22:53:53 -733.707354 0.0673 MDMin: 105 22:53:53 -733.707422 0.0580 MDMin: 106 22:53:53 -733.707488 0.0509 MDMin: 107 22:53:53 -733.707514 0.0488 MDMin: 108 22:53:54 -733.707549 0.0461 MDMin: 109 22:53:54 -733.707609 0.0419 MDMin: 110 22:53:54 -733.707676 0.0396 MDMin: 111 22:53:54 -733.707711 0.0395 MDMin: 112 22:53:54 -733.707739 0.0394 MDMin: 113 22:53:54 -733.707795 0.0392 MDMin: 114 22:53:55 -733.707876 0.0390 MDMin: 115 22:53:55 -733.707935 0.0388 MDMin: 116 22:53:55 -733.707960 0.0387 MDMin: 117 22:53:55 -733.708017 0.0385 MDMin: 118 22:53:55 -733.708112 0.0383 MDMin: 119 22:53:55 -733.706108 1.1929 MDMin: 120 22:53:55 -733.704700 1.1692 MDMin: 121 22:53:56 -733.701625 1.1684 MDMin: 122 22:53:56 -733.697456 1.1486 MDMin: 123 22:53:56 -733.692717 0.5056 MDMin: 124 22:53:56 -733.689521 0.5264 MDMin: 125 22:53:56 -733.688836 0.2802 MDMin: 126 22:53:56 -733.686618 0.1569 MDMin: 127 22:53:57 -733.684737 0.1336 MDMin: 128 22:53:57 -733.682850 0.1211 MDMin: 129 22:53:57 -733.681028 0.1298 MDMin: 130 22:53:57 -733.679421 0.1523 MDMin: 131 22:53:57 -733.677909 0.1797 MDMin: 132 22:53:57 -733.676341 0.2258 MDMin: 133 22:53:57 -733.674759 0.3006 MDMin: 134 22:53:58 -733.673281 0.4402 MDMin: 135 22:53:58 -733.671906 0.7065 MDMin: 136 22:53:58 -733.670549 1.2615 MDMin: 137 22:53:58 -733.669185 1.8648 MDMin: 138 22:53:58 -733.667746 0.4251 MDMin: 139 22:53:58 -733.666902 0.3733 MDMin: 140 22:53:58 -733.666060 0.3549 MDMin: 141 22:53:59 -733.664957 0.3214 MDMin: 142 22:53:59 -733.663913 0.2733 MDMin: 143 22:53:59 -733.663281 0.2455 MDMin: 144 22:53:59 -733.662513 0.2073 MDMin: 145 22:53:59 -733.661502 0.1586 MDMin: 146 22:53:59 -733.660664 0.1213 MDMin: 147 22:53:59 -733.660230 0.1108 MDMin: 148 22:53:59 -733.659603 0.1062 MDMin: 149 22:53:59 -733.658793 0.1004 MDMin: 150 22:53:59 -733.658211 0.0924 MDMin: 151 22:54:00 -733.657996 0.0921 MDMin: 152 22:54:00 -733.657707 0.0873 MDMin: 153 22:54:00 -733.657506 0.0873 MDMin: 154 22:54:00 -733.657727 0.0927 MDMin: 155 22:54:00 -733.658043 0.1016 MDMin: 156 22:54:00 -733.658628 0.1137 MDMin: 157 22:54:00 -733.660070 0.1352 MDMin: 158 22:54:00 -733.662907 0.1651 MDMin: 159 22:54:00 -733.666045 0.1897 MDMin: 160 22:54:01 -733.668953 0.2083 MDMin: 161 22:54:01 -733.674413 0.2370 MDMin: 162 22:54:01 -733.684319 0.2754 MDMin: 163 22:54:01 -733.697607 0.3104 MDMin: 164 22:54:01 -733.709359 0.3308 MDMin: 165 22:54:01 -733.721636 0.3449 MDMin: 166 22:54:01 -733.739411 0.3552 MDMin: 167 22:54:02 -733.738814 0.8399 MDMin: 168 22:54:02 -733.737028 0.8099 MDMin: 169 22:54:02 -733.733613 1.1771 MDMin: 170 22:54:02 -733.729582 1.6041 MDMin: 171 22:54:02 -733.725821 1.4833 MDMin: 172 22:54:02 -733.723281 1.0519 MDMin: 173 22:54:02 -733.722832 0.8180 MDMin: 174 22:54:02 -733.720321 0.4519 MDMin: 175 22:54:02 -733.715407 0.1461 MDMin: 176 22:54:03 -733.714811 0.1328 MDMin: 177 22:54:03 -733.714889 0.1309 MDMin: 178 22:54:03 -733.712630 0.1250 MDMin: 179 22:54:03 -733.709454 0.1194 MDMin: 180 22:54:03 -733.707623 0.1172 MDMin: 181 22:54:03 -733.707133 0.1161 MDMin: 182 22:54:03 -733.705018 0.1135 MDMin: 183 22:54:04 -733.701680 0.1179 MDMin: 184 22:54:04 -733.696991 0.1263 MDMin: 185 22:54:04 -733.697073 0.1308 MDMin: 186 22:54:04 -733.696682 0.1340 MDMin: 187 22:54:04 -733.694784 0.1419 MDMin: 188 22:54:04 -733.691911 0.1559 MDMin: 189 22:54:04 -733.687763 0.1782 MDMin: 190 22:54:04 -733.685048 0.1930 MDMin: 191 22:54:05 -733.686993 0.1977 MDMin: 192 22:54:05 -733.685331 0.2144 MDMin: 193 22:54:05 -733.682718 0.2395 MDMin: 194 22:54:05 -733.679098 0.2618 MDMin: 195 22:54:05 -733.680753 0.2688 MDMin: 196 22:54:05 -733.680249 0.2756 MDMin: 197 22:54:05 -733.678837 0.2807 MDMin: 198 22:54:05 -733.676839 0.2753 MDMin: 199 22:54:06 -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: -1.22390146043 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:54:09 -1747.778555 2.1564 MDMin: 1 22:54:09 -1748.232518 1.7906 MDMin: 2 22:54:10 -1748.648216 0.9714 MDMin: 3 22:54:10 -1748.756022 0.5422 MDMin: 4 22:54:10 -1748.780922 0.5384 MDMin: 5 22:54:10 -1748.797905 0.6059 MDMin: 6 22:54:11 -1748.808624 0.8120 MDMin: 7 22:54:11 -1748.817098 1.3517 MDMin: 8 22:54:11 -1748.820499 0.7022 MDMin: 9 22:54:11 -1748.824212 0.8234 MDMin: 10 22:54:12 -1748.826221 1.2740 MDMin: 11 22:54:12 -1748.827867 1.2924 MDMin: 12 22:54:12 -1748.829047 0.7535 MDMin: 13 22:54:12 -1748.830066 0.7357 MDMin: 14 22:54:13 -1748.831132 0.5479 MDMin: 15 22:54:13 -1748.832040 0.4410 MDMin: 16 22:54:13 -1748.832498 0.4944 MDMin: 17 22:54:13 -1748.832855 0.5565 MDMin: 18 22:54:14 -1748.833305 0.5712 MDMin: 19 22:54:14 -1748.833679 0.5725 MDMin: 20 22:54:14 -1748.833900 0.8697 MDMin: 21 22:54:14 -1748.834074 0.6555 MDMin: 22 22:54:15 -1748.834194 0.8637 MDMin: 23 22:54:15 -1748.834423 1.0815 MDMin: 24 22:54:15 -1748.834669 1.5516 MDMin: 25 22:54:15 -1748.834839 1.5427 MDMin: 26 22:54:16 -1748.834946 1.0606 MDMin: 27 22:54:16 -1748.835016 0.7306 MDMin: 28 22:54:16 -1748.835092 0.4726 MDMin: 29 22:54:16 -1748.835176 0.5332 MDMin: 30 22:54:17 -1748.835238 0.5589 MDMin: 31 22:54:17 -1748.835282 0.5592 MDMin: 32 22:54:17 -1748.835335 0.5232 MDMin: 33 22:54:18 -1748.835393 0.4325 MDMin: 34 22:54:18 -1748.835432 0.3564 MDMin: 35 22:54:18 -1748.835459 0.3031 MDMin: 36 22:54:19 -1748.835496 0.2272 MDMin: 37 22:54:19 -1748.835539 0.2209 MDMin: 38 22:54:19 -1748.835565 0.2460 MDMin: 39 22:54:19 -1748.835582 0.2592 MDMin: 40 22:54:20 -1748.835612 0.2748 MDMin: 41 22:54:20 -1748.835651 0.2734 MDMin: 42 22:54:20 -1748.835675 0.2613 MDMin: 43 22:54:20 -1748.835687 0.2517 MDMin: 44 22:54:21 -1748.835713 0.2259 MDMin: 45 22:54:21 -1748.835752 0.1760 MDMin: 46 22:54:21 -1748.835786 0.1930 MDMin: 47 22:54:21 -1748.835799 0.2152 MDMin: 48 22:54:22 -1748.835811 0.2431 MDMin: 49 22:54:22 -1748.835835 0.3049 MDMin: 50 22:54:22 -1748.835864 0.4051 MDMin: 51 22:54:22 -1748.835885 0.4979 MDMin: 52 22:54:23 -1748.835898 0.5540 MDMin: 53 22:54:23 -1748.835913 0.6090 MDMin: 54 22:54:23 -1748.835935 0.6273 MDMin: 55 22:54:24 -1748.835956 0.7559 MDMin: 56 22:54:24 -1748.835972 0.9186 MDMin: 57 22:54:24 -1748.835988 0.9944 MDMin: 58 22:54:25 -1748.836007 0.7991 MDMin: 59 22:54:25 -1748.836028 0.6490 MDMin: 60 22:54:25 -1748.836044 0.5875 MDMin: 61 22:54:25 -1748.836061 0.5130 MDMin: 62 22:54:25 -1748.836083 0.3977 MDMin: 63 22:54:26 -1748.836105 0.2964 MDMin: 64 22:54:26 -1748.836121 0.2447 MDMin: 65 22:54:26 -1748.836140 0.2189 MDMin: 66 22:54:26 -1748.836167 0.1901 MDMin: 67 22:54:27 -1748.836191 0.1662 MDMin: 68 22:54:27 -1748.836206 0.1577 MDMin: 69 22:54:27 -1748.836230 0.1670 MDMin: 70 22:54:28 -1748.836265 0.1815 MDMin: 71 22:54:28 -1748.836291 0.1926 MDMin: 72 22:54:28 -1748.836306 0.1989 MDMin: 73 22:54:28 -1748.836335 0.2123 MDMin: 74 22:54:29 -1748.836380 0.2332 MDMin: 75 22:54:29 -1748.836418 0.2489 MDMin: 76 22:54:29 -1748.836435 0.2548 MDMin: 77 22:54:30 -1748.836464 0.2652 MDMin: 78 22:54:30 -1748.836512 0.2779 MDMin: 79 22:54:30 -1748.836557 0.2832 MDMin: 80 22:54:30 -1748.836579 0.2837 MDMin: 81 22:54:31 -1748.836603 0.2825 MDMin: 82 22:54:31 -1748.836646 0.2755 MDMin: 83 22:54:31 -1748.836695 0.2600 MDMin: 84 22:54:31 -1748.836722 0.2502 MDMin: 85 22:54:32 -1748.836743 0.2416 MDMin: 86 22:54:32 -1748.836786 0.2214 MDMin: 87 22:54:32 -1748.836849 0.1877 MDMin: 88 22:54:33 -1748.836892 0.1669 MDMin: 89 22:54:33 -1748.836909 0.1601 MDMin: 90 22:54:33 -1748.836960 0.1373 MDMin: 91 22:54:33 -1748.837032 0.1086 MDMin: 92 22:54:34 -1748.837071 0.0970 MDMin: 93 22:54:34 -1748.837088 0.0928 MDMin: 94 22:54:34 -1748.837142 0.0792 MDMin: 95 22:54:35 -1748.837211 0.0645 MDMin: 96 22:54:35 -1748.837249 0.0585 MDMin: 97 22:54:35 -1748.837270 0.0557 MDMin: 98 22:54:35 -1748.837324 0.0485 MDMin: 99 22:54:36 -1748.837417 0.0422 MDMin: 100 22:54:36 -1748.837553 0.0417 MDMin: 101 22:54:36 -1748.837731 0.0409 MDMin: 102 22:54:36 -1748.837801 0.0406 MDMin: 103 22:54:37 -1748.837824 0.0405 MDMin: 104 22:54:37 -1748.837910 0.0402 MDMin: 105 22:54:37 -1748.837956 0.0400 MDMin: 106 22:54:37 -1748.837981 0.0399 MDMin: 107 22:54:37 -1748.838047 0.0397 MDMin: 108 22:54:38 -1748.838157 0.0393 MDMin: 109 22:54:38 -1748.838303 0.0388 MDMin: 110 22:54:38 -1748.838382 0.0385 MDMin: 111 22:54:38 -1748.838264 1.2116 MDMin: 112 22:54:39 -1748.836922 1.1938 MDMin: 113 22:54:39 -1748.833994 1.2012 MDMin: 114 22:54:39 -1748.830046 1.1472 MDMin: 115 22:54:39 -1748.825519 0.4581 MDMin: 116 22:54:40 -1748.822590 0.5411 MDMin: 117 22:54:40 -1748.821777 0.2645 MDMin: 118 22:54:40 -1748.819430 0.1452 MDMin: 119 22:54:40 -1748.816849 0.1554 MDMin: 120 22:54:41 -1748.814512 0.1182 MDMin: 121 22:54:41 -1748.812810 0.1359 MDMin: 122 22:54:41 -1748.811249 0.1595 MDMin: 123 22:54:41 -1748.809506 0.1960 MDMin: 124 22:54:42 -1748.807744 0.2602 MDMin: 125 22:54:42 -1748.806210 0.3611 MDMin: 126 22:54:42 -1748.804829 0.5448 MDMin: 127 22:54:42 -1748.803408 0.9353 MDMin: 128 22:54:43 -1748.801947 1.6580 MDMin: 129 22:54:43 -1748.800486 1.3622 MDMin: 130 22:54:43 -1748.798756 1.6728 MDMin: 131 22:54:44 -1748.798404 0.6570 MDMin: 132 22:54:44 -1748.797033 0.6526 MDMin: 133 22:54:44 -1748.796709 0.3164 MDMin: 134 22:54:44 -1748.795581 0.3115 MDMin: 135 22:54:45 -1748.794888 0.3047 MDMin: 136 22:54:45 -1748.794105 0.3101 MDMin: 137 22:54:45 -1748.793138 0.3228 MDMin: 138 22:54:45 -1748.792298 0.3002 MDMin: 139 22:54:46 -1748.791824 0.2960 MDMin: 140 22:54:46 -1748.791380 0.2700 MDMin: 141 22:54:46 -1748.790870 0.2393 MDMin: 142 22:54:46 -1748.790504 0.1907 MDMin: 143 22:54:47 -1748.790413 0.2005 MDMin: 144 22:54:47 -1748.790463 0.2097 MDMin: 145 22:54:47 -1748.790778 0.2256 MDMin: 146 22:54:48 -1748.791695 0.2396 MDMin: 147 22:54:48 -1748.793085 0.2515 MDMin: 148 22:54:48 -1748.794541 0.2543 MDMin: 149 22:54:49 -1748.797258 0.2568 MDMin: 150 22:54:49 -1748.802627 0.2492 MDMin: 151 22:54:49 -1748.810482 0.2342 MDMin: 152 22:54:49 -1748.818014 0.2632 MDMin: 153 22:54:50 -1748.828854 0.3027 MDMin: 154 22:54:50 -1748.848319 0.3571 MDMin: 155 22:54:50 -1748.877653 0.4161 MDMin: 156 22:54:51 -1748.878096 0.9685 MDMin: 157 22:54:51 -1748.877770 0.6277 MDMin: 158 22:54:51 -1748.874129 0.9763 MDMin: 159 22:54:51 -1748.867362 0.9703 MDMin: 160 22:54:52 -1748.843198 0.2461 MDMin: 161 22:54:52 -1748.864017 0.1981 MDMin: 162 22:54:52 -1748.857667 0.1449 MDMin: 163 22:54:52 -1748.862310 0.1307 MDMin: 164 22:54:53 -1748.858777 0.1150 MDMin: 165 22:54:53 -1748.857492 0.1155 MDMin: 166 22:54:53 -1748.856066 0.1149 MDMin: 167 22:54:53 -1748.853314 0.1126 MDMin: 168 22:54:54 -1748.849745 0.1091 MDMin: 169 22:54:54 -1748.847906 0.1065 MDMin: 170 22:54:54 -1748.846894 0.1068 MDMin: 171 22:54:54 -1748.844469 0.1092 MDMin: 172 22:54:55 -1748.841014 0.1130 MDMin: 173 22:54:55 -1748.838197 0.1172 MDMin: 174 22:54:55 -1748.837734 0.1191 MDMin: 175 22:54:55 -1748.835698 0.1232 MDMin: 176 22:54:56 -1748.832651 0.1305 MDMin: 177 22:54:56 -1748.829505 0.1398 MDMin: 178 22:54:56 -1748.828793 0.1438 MDMin: 179 22:54:56 -1748.827478 0.1495 MDMin: 180 22:54:57 -1748.825309 0.1595 MDMin: 181 22:54:57 -1748.822705 0.1737 MDMin: 182 22:54:57 -1748.821073 0.1844 MDMin: 183 22:54:58 -1748.820291 0.1915 MDMin: 184 22:54:58 -1748.818689 0.2035 MDMin: 185 22:54:58 -1748.816499 0.2216 MDMin: 186 22:54:59 -1748.814508 0.2367 MDMin: 187 22:54:59 -1748.813739 0.2439 MDMin: 188 22:54:59 -1748.812664 0.2500 MDMin: 189 22:54:59 -1748.811055 0.2560 MDMin: 190 22:55:00 -1748.809300 0.2528 MDMin: 191 22:55:00 -1748.808312 0.2455 MDMin: 192 22:55:00 -1748.807566 0.2517 MDMin: 193 22:55:00 -1748.806321 0.3025 MDMin: 194 22:55:01 -1748.804774 0.3891 MDMin: 195 22:55:01 -1748.803521 0.4927 MDMin: 196 22:55:01 -1748.802808 0.5899 MDMin: 197 22:55:01 -1748.801919 0.7047 MDMin: 198 22:55:02 -1748.800767 0.8089 MDMin: 199 22:55:02 -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: -1.40360555267 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:55:06 -3421.363179 2.1564 MDMin: 1 22:55:07 -3421.817142 1.7906 MDMin: 2 22:55:07 -3422.232840 0.9714 MDMin: 3 22:55:07 -3422.340646 0.5422 MDMin: 4 22:55:08 -3422.365546 0.5384 MDMin: 5 22:55:08 -3422.382529 0.6059 MDMin: 6 22:55:09 -3422.393248 0.8120 MDMin: 7 22:55:09 -3422.401729 1.3517 MDMin: 8 22:55:10 -3422.405148 0.7016 MDMin: 9 22:55:10 -3422.408911 0.8236 MDMin: 10 22:55:11 -3422.410970 1.2746 MDMin: 11 22:55:11 -3422.412672 1.2922 MDMin: 12 22:55:12 -3422.413917 0.7530 MDMin: 13 22:55:12 -3422.414979 0.7359 MDMin: 14 22:55:13 -3422.416126 0.5488 MDMin: 15 22:55:13 -3422.417135 0.4509 MDMin: 16 22:55:14 -3422.417636 0.5053 MDMin: 17 22:55:14 -3422.418036 0.5643 MDMin: 18 22:55:15 -3422.418553 0.5672 MDMin: 19 22:55:15 -3422.418999 0.5761 MDMin: 20 22:55:16 -3422.419264 0.8742 MDMin: 21 22:55:16 -3422.419475 0.6607 MDMin: 22 22:55:17 -3422.419626 0.8721 MDMin: 23 22:55:17 -3422.419918 1.0886 MDMin: 24 22:55:17 -3422.420240 1.5563 MDMin: 25 22:55:18 -3422.420466 1.5302 MDMin: 26 22:55:18 -3422.420612 1.0348 MDMin: 27 22:55:19 -3422.420706 0.7106 MDMin: 28 22:55:19 -3422.420812 0.4651 MDMin: 29 22:55:20 -3422.420930 0.5290 MDMin: 30 22:55:20 -3422.421017 0.5572 MDMin: 31 22:55:21 -3422.421079 0.5598 MDMin: 32 22:55:21 -3422.421155 0.5265 MDMin: 33 22:55:22 -3422.421238 0.4368 MDMin: 34 22:55:22 -3422.421293 0.3613 MDMin: 35 22:55:22 -3422.421330 0.3085 MDMin: 36 22:55:23 -3422.421384 0.2317 MDMin: 37 22:55:23 -3422.421447 0.1825 MDMin: 38 22:55:24 -3422.421483 0.2068 MDMin: 39 22:55:25 -3422.421508 0.2254 MDMin: 40 22:55:25 -3422.421551 0.2544 MDMin: 41 22:55:25 -3422.421608 0.2746 MDMin: 42 22:55:26 -3422.421645 0.2760 MDMin: 43 22:55:26 -3422.421663 0.2709 MDMin: 44 22:55:27 -3422.421697 0.2550 MDMin: 45 22:55:27 -3422.421747 0.2146 MDMin: 46 22:55:27 -3422.421787 0.2169 MDMin: 47 22:55:28 -3422.421804 0.2207 MDMin: 48 22:55:28 -3422.421827 0.2533 MDMin: 49 22:55:29 -3422.421863 0.3275 MDMin: 50 22:55:29 -3422.421898 0.4269 MDMin: 51 22:55:30 -3422.421920 0.5035 MDMin: 52 22:55:30 -3422.421938 0.5690 MDMin: 53 22:55:30 -3422.421963 0.6458 MDMin: 54 22:55:31 -3422.421993 0.6712 MDMin: 55 22:55:32 -3422.422018 0.7180 MDMin: 56 22:55:32 -3422.422038 0.8546 MDMin: 57 22:55:32 -3422.422060 0.9568 MDMin: 58 22:55:33 -3422.422087 0.7883 MDMin: 59 22:55:33 -3422.422112 0.6034 MDMin: 60 22:55:34 -3422.422131 0.5927 MDMin: 61 22:55:34 -3422.422155 0.5359 MDMin: 62 22:55:35 -3422.422185 0.4180 MDMin: 63 22:55:35 -3422.422211 0.3321 MDMin: 64 22:55:36 -3422.422228 0.2863 MDMin: 65 22:55:36 -3422.422257 0.2143 MDMin: 66 22:55:37 -3422.422297 0.1700 MDMin: 67 22:55:37 -3422.422324 0.1799 MDMin: 68 22:55:38 -3422.422339 0.1854 MDMin: 69 22:55:38 -3422.422375 0.2010 MDMin: 70 22:55:39 -3422.422435 0.2293 MDMin: 71 22:55:39 -3422.422522 0.2688 MDMin: 72 22:55:39 -3422.422592 0.2943 MDMin: 73 22:55:40 -3422.422623 0.2978 MDMin: 74 22:55:40 -3422.422664 0.3038 MDMin: 75 22:55:41 -3422.422732 0.3015 MDMin: 76 22:55:41 -3422.422826 0.2717 MDMin: 77 22:55:41 -3422.422881 0.2453 MDMin: 78 22:55:42 -3422.422898 0.2385 MDMin: 79 22:55:42 -3422.422957 0.2074 MDMin: 80 22:55:43 -3422.422991 0.1896 MDMin: 81 22:55:43 -3422.423014 0.1787 MDMin: 82 22:55:44 -3422.423063 0.1553 MDMin: 83 22:55:44 -3422.423140 0.1215 MDMin: 84 22:55:45 -3422.423198 0.1019 MDMin: 85 22:55:45 -3422.423218 0.0969 MDMin: 86 22:55:46 -3422.423277 0.0814 MDMin: 87 22:55:46 -3422.423363 0.0632 MDMin: 88 22:55:46 -3422.423416 0.0553 MDMin: 89 22:55:47 -3422.423435 0.0531 MDMin: 90 22:55:47 -3422.423498 0.0458 MDMin: 91 22:55:48 -3422.423575 0.0431 MDMin: 92 22:55:48 -3422.423615 0.0429 MDMin: 93 22:55:49 -3422.423640 0.0428 MDMin: 94 22:55:49 -3422.423701 0.0425 MDMin: 95 22:55:50 -3422.423799 0.0422 MDMin: 96 22:55:50 -3422.423913 0.0417 MDMin: 97 22:55:51 -3422.423950 0.0416 MDMin: 98 22:55:51 -3422.423971 0.0415 MDMin: 99 22:55:52 -3422.424035 0.0413 MDMin: 100 22:55:52 -3422.424134 0.0409 MDMin: 101 22:55:53 -3422.424213 0.0406 MDMin: 102 22:55:53 -3422.424241 0.0405 MDMin: 103 22:55:53 -3422.424305 0.0403 MDMin: 104 22:55:54 -3422.424413 0.0399 MDMin: 105 22:55:54 -3422.424542 0.0395 MDMin: 106 22:55:55 -3422.424592 0.0393 MDMin: 107 22:55:55 -3422.424615 0.0392 MDMin: 108 22:55:55 -3422.424690 0.0390 MDMin: 109 22:55:56 -3422.424794 0.0387 MDMin: 110 22:55:57 -3422.424383 1.2138 MDMin: 111 22:55:57 -3422.423195 1.1985 MDMin: 112 22:55:57 -3422.420569 1.2077 MDMin: 113 22:55:58 -3422.416992 1.1540 MDMin: 114 22:55:58 -3422.412843 0.4657 MDMin: 115 22:55:59 -3422.410214 0.5036 MDMin: 116 22:55:59 -3422.409504 0.2634 MDMin: 117 22:56:00 -3422.407338 0.1509 MDMin: 118 22:56:00 -3422.405016 0.1344 MDMin: 119 22:56:00 -3422.403014 0.1149 MDMin: 120 22:56:01 -3422.401547 0.1292 MDMin: 121 22:56:01 -3422.400023 0.1502 MDMin: 122 22:56:02 -3422.398238 0.1832 MDMin: 123 22:56:02 -3422.396479 0.2390 MDMin: 124 22:56:03 -3422.395015 0.3181 MDMin: 125 22:56:03 -3422.393654 0.4577 MDMin: 126 22:56:04 -3422.392182 0.7578 MDMin: 127 22:56:04 -3422.390648 1.4005 MDMin: 128 22:56:05 -3422.389147 1.7993 MDMin: 129 22:56:05 -3422.387519 1.1420 MDMin: 130 22:56:05 -3422.387142 0.5307 MDMin: 131 22:56:06 -3422.385806 0.3958 MDMin: 132 22:56:06 -3422.385061 0.1848 MDMin: 133 22:56:07 -3422.384108 0.2092 MDMin: 134 22:56:07 -3422.382860 0.2305 MDMin: 135 22:56:07 -3422.381820 0.2570 MDMin: 136 22:56:08 -3422.381266 0.2615 MDMin: 137 22:56:08 -3422.380563 0.2723 MDMin: 138 22:56:09 -3422.379672 0.2724 MDMin: 139 22:56:09 -3422.378953 0.2666 MDMin: 140 22:56:10 -3422.378631 0.2537 MDMin: 141 22:56:10 -3422.378347 0.2407 MDMin: 142 22:56:11 -3422.378099 0.2123 MDMin: 143 22:56:11 -3422.378143 0.1810 MDMin: 144 22:56:12 -3422.378424 0.1595 MDMin: 145 22:56:12 -3422.378868 0.1444 MDMin: 146 22:56:13 -3422.379951 0.1261 MDMin: 147 22:56:13 -3422.382272 0.1411 MDMin: 148 22:56:13 -3422.385275 0.1531 MDMin: 149 22:56:14 -3422.388040 0.1644 MDMin: 150 22:56:14 -3422.393172 0.1949 MDMin: 151 22:56:14 -3422.403097 0.2417 MDMin: 152 22:56:15 -3422.417785 0.2940 MDMin: 153 22:56:15 -3422.432486 0.3348 MDMin: 154 22:56:16 -3422.449972 0.3735 MDMin: 155 22:56:16 -3422.465770 0.9701 MDMin: 156 22:56:17 -3422.464187 0.5578 MDMin: 157 22:56:17 -3422.461257 0.9051 MDMin: 158 22:56:18 -3422.457493 1.0646 MDMin: 159 22:56:18 -3422.451727 0.2803 MDMin: 160 22:56:19 -3422.453443 0.2111 MDMin: 161 22:56:19 -3422.450510 0.1412 MDMin: 162 22:56:20 -3422.447178 0.1157 MDMin: 163 22:56:20 -3422.445836 0.1158 MDMin: 164 22:56:20 -3422.443946 0.1156 MDMin: 165 22:56:21 -3422.441013 0.1127 MDMin: 166 22:56:21 -3422.437925 0.1088 MDMin: 167 22:56:22 -3422.436417 0.1108 MDMin: 168 22:56:22 -3422.434828 0.1133 MDMin: 169 22:56:23 -3422.432334 0.1179 MDMin: 170 22:56:23 -3422.429353 0.1246 MDMin: 171 22:56:23 -3422.427360 0.1302 MDMin: 172 22:56:24 -3422.426157 0.1342 MDMin: 173 22:56:24 -3422.424108 0.1417 MDMin: 174 22:56:25 -3422.421226 0.1540 MDMin: 175 22:56:25 -3422.418515 0.1683 MDMin: 176 22:56:26 -3422.417200 0.1768 MDMin: 177 22:56:26 -3422.415885 0.1858 MDMin: 178 22:56:27 -3422.413875 0.2006 MDMin: 179 22:56:27 -3422.411465 0.2192 MDMin: 180 22:56:27 -3422.409633 0.2333 MDMin: 181 22:56:28 -3422.408600 0.2397 MDMin: 182 22:56:28 -3422.407141 0.2471 MDMin: 183 22:56:29 -3422.405167 0.2497 MDMin: 184 22:56:29 -3422.403354 0.2425 MDMin: 185 22:56:30 -3422.402445 0.2332 MDMin: 186 22:56:30 -3422.401355 0.2208 MDMin: 187 22:56:31 -3422.399778 0.1980 MDMin: 188 22:56:31 -3422.398159 0.2210 MDMin: 189 22:56:32 -3422.397251 0.2516 MDMin: 190 22:56:32 -3422.396395 0.2882 MDMin: 191 22:56:32 -3422.395137 0.3564 MDMin: 192 22:56:33 -3422.393676 0.4667 MDMin: 193 22:56:33 -3422.392445 0.5957 MDMin: 194 22:56:34 -3422.391596 0.7124 MDMin: 195 22:56:34 -3422.390732 0.8096 MDMin: 196 22:56:35 -3422.389692 0.8299 MDMin: 197 22:56:35 -3422.388660 0.7238 MDMin: 198 22:56:36 -3422.388121 0.6051 MDMin: 199 22:56:36 -3422.387639 0.5010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3423.939275 Iterations: 14 Function evaluations: 28 Formation Energy: 3.42947668801 Migration Energy: -1.32154042445 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.2239014604284648, 3.4294766880112775] [4, -1.4036055526746622, 3.429476688011164] [5, -1.3215404244492674, 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: [-1.2239014604284648, -1.4036055526746622] Fitting Results: (array([-1.53474097, 8.39266679]), 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: [-1.4036055526746622, -1.3215404244492674] Fitting Results: (array([ -1.23543931, -10.76263977]), 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: [-1.2239014604284648, -1.4036055526746622, -1.3215404244492674] Fitting Results: (array([-1.40642447, 4.45461398]), array([0.007193]), 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, 5.25020999e-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, 1.78815492e-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, 4.10403032e-11]), array([5.90498919e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.2354393063111477, 0.1709851588994622] Vacancy Formation Energy: [3.429476688008366, 1.553424056055519e-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" -1.2354393063111477 "source-unit" "eV" "source-std-uncert-value" 0.1709851588994622 } "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" 1.553424056055519e-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" ] } } ]