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_Balamane_Hauch_Brittle_Si__MO_381114941873_001 diamond [5.43094974756] 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 23:49:20 -988.740446 2.2016 MDMin: 1 23:49:20 -989.171939 1.4550 MDMin: 2 23:49:20 -989.675878 0.5382 MDMin: 3 23:49:20 -989.771250 0.4896 MDMin: 4 23:49:20 -989.805326 0.2181 MDMin: 5 23:49:20 -989.817616 0.2114 MDMin: 6 23:49:20 -989.827978 0.2321 MDMin: 7 23:49:20 -989.833457 0.2432 MDMin: 8 23:49:20 -989.836304 0.1354 MDMin: 9 23:49:20 -989.839954 0.1561 MDMin: 10 23:49:20 -989.842888 0.2619 MDMin: 11 23:49:20 -989.844270 0.1326 MDMin: 12 23:49:21 -989.845185 0.0507 MDMin: 13 23:49:21 -989.847210 0.0639 MDMin: 14 23:49:21 -989.849282 0.1388 MDMin: 15 23:49:21 -989.849991 0.1090 MDMin: 16 23:49:21 -989.850406 0.0293 MDMin: 17 23:49:21 -989.851249 0.0299 MDMin: 18 23:49:21 -989.852285 0.0547 MDMin: 19 23:49:21 -989.852716 0.0653 MDMin: 20 23:49:21 -989.852926 0.0174 MDMin: 21 23:49:21 -989.853355 0.0211 MDMin: 22 23:49:21 -989.853916 0.0383 MDMin: 23 23:49:21 -989.854166 0.0496 MDMin: 24 23:49:22 -989.854275 0.0119 MDMin: 25 23:49:22 -989.854501 0.0151 MDMin: 26 23:49:22 -989.854805 0.0271 MDMin: 27 23:49:22 -989.854945 0.0377 MDMin: 28 23:49:22 -989.855001 0.0088 MDMin: 29 23:49:22 -989.855115 0.0120 MDMin: 30 23:49:22 -989.855255 0.0241 MDMin: 31 23:49:22 -989.855316 0.0272 MDMin: 32 23:49:22 -989.855348 0.0080 MDMin: 33 23:49:22 -989.855397 0.0083 MDMin: 34 23:49:23 -989.855467 0.0131 MDMin: 35 23:49:23 -989.855508 0.0164 MDMin: 36 23:49:23 -989.855529 0.0069 MDMin: 37 23:49:23 -989.855555 0.0063 MDMin: 38 23:49:23 -989.855597 0.0087 MDMin: 39 23:49:23 -989.855626 0.0117 MDMin: 40 23:49:23 -989.855640 0.0064 MDMin: 41 23:49:23 -989.855653 0.0042 MDMin: 42 23:49:23 -989.855679 0.0051 MDMin: 43 23:49:23 -989.855705 0.0095 MDMin: 44 23:49:23 -989.855716 0.0072 MDMin: 45 23:49:24 -989.855722 0.0032 MDMin: 46 23:49:24 -989.855736 0.0036 MDMin: 47 23:49:24 -989.855753 0.0062 MDMin: 48 23:49:24 -989.855761 0.0061 MDMin: 49 23:49:24 -989.855765 0.0025 MDMin: 50 23:49:24 -989.855773 0.0027 MDMin: 51 23:49:24 -989.855783 0.0043 MDMin: 52 23:49:24 -989.855789 0.0047 MDMin: 53 23:49:24 -989.855792 0.0019 MDMin: 54 23:49:24 -989.855797 0.0021 MDMin: 55 23:49:25 -989.855804 0.0032 MDMin: 56 23:49:25 -989.855808 0.0037 MDMin: 57 23:49:25 -989.855810 0.0017 MDMin: 58 23:49:25 -989.855814 0.0017 MDMin: 59 23:49:25 -989.855819 0.0024 MDMin: 60 23:49:25 -989.855823 0.0029 MDMin: 61 23:49:25 -989.855824 0.0016 MDMin: 62 23:49:25 -989.855827 0.0016 MDMin: 63 23:49:25 -989.855831 0.0019 MDMin: 64 23:49:25 -989.855834 0.0022 MDMin: 65 23:49:26 -989.855835 0.0015 MDMin: 66 23:49:26 -989.855838 0.0015 MDMin: 67 23:49:26 -989.855842 0.0014 MDMin: 68 23:49:26 -989.855844 0.0017 MDMin: 69 23:49:26 -989.855845 0.0014 MDMin: 70 23:49:26 -989.855847 0.0014 MDMin: 71 23:49:26 -989.855850 0.0014 MDMin: 72 23:49:26 -989.855853 0.0013 MDMin: 73 23:49:26 -989.855854 0.0014 MDMin: 74 23:49:26 -989.855855 0.0013 MDMin: 75 23:49:27 -989.855858 0.0014 MDMin: 76 23:49:27 -989.855861 0.0013 MDMin: 77 23:49:27 -989.855862 0.0014 MDMin: 78 23:49:27 -989.855863 0.0013 MDMin: 79 23:49:27 -989.855866 0.0014 MDMin: 80 23:49:27 -989.855869 0.0013 MDMin: 81 23:49:27 -989.855870 0.0014 MDMin: 82 23:49:27 -989.855871 0.0013 MDMin: 83 23:49:27 -989.855874 0.0014 MDMin: 84 23:49:27 -989.855877 0.0013 MDMin: 85 23:49:27 -989.855879 0.0015 MDMin: 86 23:49:27 -989.855880 0.0013 MDMin: 87 23:49:28 -989.855882 0.0014 MDMin: 88 23:49:28 -989.855885 0.0013 MDMin: 89 23:49:28 -989.855887 0.0014 MDMin: 90 23:49:28 -989.855888 0.0013 MDMin: 91 23:49:28 -989.855890 0.0014 MDMin: 92 23:49:28 -989.855892 0.0013 MDMin: 93 23:49:28 -989.855895 0.0014 MDMin: 94 23:49:28 -989.855897 0.0013 MDMin: 95 23:49:28 -989.855897 0.0013 MDMin: 96 23:49:28 -989.855900 0.0013 MDMin: 97 23:49:28 -989.855904 0.0014 MDMin: 98 23:49:29 -989.855905 0.0012 MDMin: 99 23:49:29 -989.855906 0.0013 MDMin: 100 23:49:29 -989.855908 0.0013 MDMin: 101 23:49:29 -989.855911 0.0014 MDMin: 102 23:49:29 -989.855914 0.0012 MDMin: 103 23:49:29 -989.855915 0.0013 MDMin: 104 23:49:29 -989.855916 0.0013 MDMin: 105 23:49:29 -989.855919 0.0013 MDMin: 106 23:49:29 -989.855921 0.0012 MDMin: 107 23:49:29 -989.855922 0.0013 MDMin: 108 23:49:29 -989.855923 0.0013 MDMin: 109 23:49:30 -989.855926 0.0013 MDMin: 110 23:49:30 -989.855929 0.0012 MDMin: 111 23:49:30 -989.855931 0.0014 MDMin: 112 23:49:30 -989.855932 0.0013 MDMin: 113 23:49:30 -989.855934 0.0013 MDMin: 114 23:49:30 -989.855937 0.0012 MDMin: 115 23:49:30 -989.855939 0.0013 MDMin: 116 23:49:30 -989.855941 0.0012 MDMin: 117 23:49:30 -989.855942 0.0013 MDMin: 118 23:49:30 -989.855945 0.0012 MDMin: 119 23:49:30 -989.855947 0.0013 MDMin: 120 23:49:31 -989.855948 0.0012 MDMin: 121 23:49:31 -989.855949 0.0012 MDMin: 122 23:49:31 -989.855952 0.0012 MDMin: 123 23:49:31 -989.855955 0.0013 MDMin: 124 23:49:31 -989.855956 0.0011 MDMin: 125 23:49:31 -989.855957 0.0012 MDMin: 126 23:49:31 -989.855960 0.0012 MDMin: 127 23:49:31 -989.855963 0.0013 MDMin: 128 23:49:31 -989.855965 0.0011 MDMin: 129 23:49:31 -989.855966 0.0012 MDMin: 130 23:49:31 -989.855968 0.0012 MDMin: 131 23:49:32 -989.855971 0.0012 MDMin: 132 23:49:32 -989.855973 0.0011 MDMin: 133 23:49:32 -989.855974 0.0012 MDMin: 134 23:49:32 -989.855975 0.0012 MDMin: 135 23:49:32 -989.855978 0.0012 MDMin: 136 23:49:32 -989.855980 0.0011 MDMin: 137 23:49:32 -989.855982 0.0012 MDMin: 138 23:49:32 -989.855983 0.0012 MDMin: 139 23:49:32 -989.855985 0.0012 MDMin: 140 23:49:32 -989.855989 0.0011 MDMin: 141 23:49:32 -989.855990 0.0012 MDMin: 142 23:49:32 -989.855991 0.0011 MDMin: 143 23:49:33 -989.855993 0.0012 MDMin: 144 23:49:33 -989.855997 0.0011 MDMin: 145 23:49:33 -989.855999 0.0012 MDMin: 146 23:49:33 -989.856000 0.0011 MDMin: 147 23:49:33 -989.856001 0.0012 MDMin: 148 23:49:33 -989.856004 0.0011 MDMin: 149 23:49:33 -989.856006 0.0012 MDMin: 150 23:49:33 -989.856008 0.0011 MDMin: 151 23:49:33 -989.856009 0.0011 MDMin: 152 23:49:33 -989.856011 0.0011 MDMin: 153 23:49:34 -989.856014 0.0012 MDMin: 154 23:49:34 -989.856015 0.0010 MDMin: 155 23:49:34 -989.856016 0.0011 MDMin: 156 23:49:34 -989.856019 0.0011 MDMin: 157 23:49:34 -989.856022 0.0012 MDMin: 158 23:49:34 -989.856024 0.0010 MDMin: 159 23:49:34 -989.856025 0.0011 MDMin: 160 23:49:34 -989.856027 0.0011 MDMin: 161 23:49:34 -989.856030 0.0011 MDMin: 162 23:49:34 -989.856032 0.0010 Optimization terminated successfully. Current function value: 989.849741 Iterations: 15 Function evaluations: 30 Formation Energy: 4.62999979991 Migration Energy: 0.970216087622 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 23:49:36 -2359.220387 2.2016 MDMin: 1 23:49:36 -2359.651879 1.4550 MDMin: 2 23:49:36 -2360.155819 0.5382 MDMin: 3 23:49:36 -2360.251203 0.4896 MDMin: 4 23:49:37 -2360.285396 0.2182 MDMin: 5 23:49:37 -2360.298226 0.2125 MDMin: 6 23:49:37 -2360.309485 0.2375 MDMin: 7 23:49:37 -2360.315412 0.2514 MDMin: 8 23:49:37 -2360.318489 0.1400 MDMin: 9 23:49:38 -2360.322589 0.1664 MDMin: 10 23:49:38 -2360.325999 0.2711 MDMin: 11 23:49:38 -2360.327631 0.1438 MDMin: 12 23:49:38 -2360.328749 0.0567 MDMin: 13 23:49:38 -2360.331094 0.0760 MDMin: 14 23:49:39 -2360.333467 0.1455 MDMin: 15 23:49:39 -2360.334358 0.1156 MDMin: 16 23:49:39 -2360.334890 0.0349 MDMin: 17 23:49:39 -2360.336068 0.0352 MDMin: 18 23:49:39 -2360.337514 0.0642 MDMin: 19 23:49:40 -2360.338106 0.0850 MDMin: 20 23:49:40 -2360.338400 0.0226 MDMin: 21 23:49:40 -2360.339004 0.0217 MDMin: 22 23:49:40 -2360.339824 0.0417 MDMin: 23 23:49:40 -2360.340223 0.0513 MDMin: 24 23:49:41 -2360.340401 0.0158 MDMin: 25 23:49:41 -2360.340767 0.0179 MDMin: 26 23:49:41 -2360.341276 0.0345 MDMin: 27 23:49:41 -2360.341534 0.0480 MDMin: 28 23:49:41 -2360.341648 0.0132 MDMin: 29 23:49:42 -2360.341868 0.0163 MDMin: 30 23:49:42 -2360.342175 0.0314 MDMin: 31 23:49:42 -2360.342340 0.0403 MDMin: 32 23:49:42 -2360.342419 0.0120 MDMin: 33 23:49:42 -2360.342550 0.0130 MDMin: 34 23:49:43 -2360.342741 0.0225 MDMin: 35 23:49:43 -2360.342857 0.0282 MDMin: 36 23:49:43 -2360.342916 0.0108 MDMin: 37 23:49:43 -2360.342996 0.0097 MDMin: 38 23:49:43 -2360.343123 0.0150 MDMin: 39 23:49:44 -2360.343214 0.0203 MDMin: 40 23:49:44 -2360.343262 0.0104 MDMin: 41 23:49:44 -2360.343308 0.0068 MDMin: 42 23:49:44 -2360.343397 0.0093 MDMin: 43 23:49:44 -2360.343482 0.0159 MDMin: 44 23:49:45 -2360.343522 0.0112 MDMin: 45 23:49:45 -2360.343549 0.0050 MDMin: 46 23:49:45 -2360.343614 0.0055 MDMin: 47 23:49:45 -2360.343696 0.0111 MDMin: 48 23:49:45 -2360.343733 0.0120 MDMin: 49 23:49:46 -2360.343752 0.0042 MDMin: 50 23:49:46 -2360.343786 0.0044 MDMin: 51 23:49:46 -2360.343838 0.0074 MDMin: 52 23:49:46 -2360.343868 0.0093 MDMin: 53 23:49:46 -2360.343883 0.0040 MDMin: 54 23:49:46 -2360.343904 0.0036 MDMin: 55 23:49:47 -2360.343938 0.0054 MDMin: 56 23:49:47 -2360.343963 0.0075 MDMin: 57 23:49:47 -2360.343976 0.0042 MDMin: 58 23:49:47 -2360.343987 0.0027 MDMin: 59 23:49:47 -2360.344012 0.0035 MDMin: 60 23:49:48 -2360.344038 0.0063 MDMin: 61 23:49:48 -2360.344050 0.0051 MDMin: 62 23:49:48 -2360.344057 0.0021 MDMin: 63 23:49:48 -2360.344074 0.0025 MDMin: 64 23:49:48 -2360.344096 0.0046 MDMin: 65 23:49:48 -2360.344107 0.0050 MDMin: 66 23:49:49 -2360.344112 0.0019 MDMin: 67 23:49:49 -2360.344123 0.0021 MDMin: 68 23:49:49 -2360.344138 0.0035 MDMin: 69 23:49:49 -2360.344147 0.0042 MDMin: 70 23:49:49 -2360.344151 0.0018 MDMin: 71 23:49:49 -2360.344158 0.0018 MDMin: 72 23:49:50 -2360.344169 0.0027 MDMin: 73 23:49:50 -2360.344177 0.0035 MDMin: 74 23:49:50 -2360.344181 0.0018 MDMin: 75 23:49:50 -2360.344185 0.0017 MDMin: 76 23:49:50 -2360.344193 0.0020 MDMin: 77 23:49:51 -2360.344200 0.0030 MDMin: 78 23:49:51 -2360.344204 0.0020 MDMin: 79 23:49:51 -2360.344206 0.0016 MDMin: 80 23:49:51 -2360.344213 0.0016 MDMin: 81 23:49:51 -2360.344223 0.0023 MDMin: 82 23:49:51 -2360.344227 0.0027 MDMin: 83 23:49:52 -2360.344229 0.0015 MDMin: 84 23:49:52 -2360.344233 0.0015 MDMin: 85 23:49:52 -2360.344239 0.0015 MDMin: 86 23:49:52 -2360.344243 0.0022 MDMin: 87 23:49:52 -2360.344245 0.0015 MDMin: 88 23:49:52 -2360.344247 0.0015 MDMin: 89 23:49:53 -2360.344252 0.0014 MDMin: 90 23:49:53 -2360.344257 0.0018 MDMin: 91 23:49:53 -2360.344259 0.0014 MDMin: 92 23:49:53 -2360.344261 0.0014 MDMin: 93 23:49:53 -2360.344264 0.0014 MDMin: 94 23:49:54 -2360.344269 0.0014 MDMin: 95 23:49:54 -2360.344272 0.0015 MDMin: 96 23:49:54 -2360.344273 0.0013 MDMin: 97 23:49:54 -2360.344276 0.0013 MDMin: 98 23:49:54 -2360.344280 0.0013 MDMin: 99 23:49:54 -2360.344283 0.0013 MDMin: 100 23:49:55 -2360.344284 0.0013 MDMin: 101 23:49:55 -2360.344286 0.0013 MDMin: 102 23:49:55 -2360.344290 0.0013 MDMin: 103 23:49:55 -2360.344292 0.0013 MDMin: 104 23:49:55 -2360.344294 0.0013 MDMin: 105 23:49:55 -2360.344295 0.0013 MDMin: 106 23:49:56 -2360.344298 0.0012 MDMin: 107 23:49:56 -2360.344301 0.0013 MDMin: 108 23:49:56 -2360.344303 0.0012 MDMin: 109 23:49:56 -2360.344304 0.0012 MDMin: 110 23:49:56 -2360.344307 0.0012 MDMin: 111 23:49:56 -2360.344311 0.0013 MDMin: 112 23:49:57 -2360.344313 0.0012 MDMin: 113 23:49:57 -2360.344314 0.0012 MDMin: 114 23:49:57 -2360.344316 0.0012 MDMin: 115 23:49:57 -2360.344320 0.0013 MDMin: 116 23:49:57 -2360.344322 0.0011 MDMin: 117 23:49:57 -2360.344323 0.0012 MDMin: 118 23:49:58 -2360.344325 0.0012 MDMin: 119 23:49:58 -2360.344328 0.0013 MDMin: 120 23:49:58 -2360.344331 0.0011 MDMin: 121 23:49:58 -2360.344332 0.0013 MDMin: 122 23:49:58 -2360.344333 0.0012 MDMin: 123 23:49:58 -2360.344336 0.0012 MDMin: 124 23:49:59 -2360.344339 0.0011 MDMin: 125 23:49:59 -2360.344341 0.0013 MDMin: 126 23:49:59 -2360.344343 0.0012 MDMin: 127 23:49:59 -2360.344345 0.0012 MDMin: 128 23:49:59 -2360.344348 0.0012 MDMin: 129 23:49:59 -2360.344350 0.0013 MDMin: 130 23:50:00 -2360.344351 0.0012 MDMin: 131 23:50:00 -2360.344353 0.0012 MDMin: 132 23:50:00 -2360.344355 0.0012 MDMin: 133 23:50:00 -2360.344358 0.0013 MDMin: 134 23:50:00 -2360.344359 0.0012 MDMin: 135 23:50:01 -2360.344360 0.0012 MDMin: 136 23:50:01 -2360.344363 0.0012 MDMin: 137 23:50:01 -2360.344367 0.0012 MDMin: 138 23:50:01 -2360.344368 0.0011 MDMin: 139 23:50:01 -2360.344369 0.0012 MDMin: 140 23:50:01 -2360.344372 0.0012 MDMin: 141 23:50:02 -2360.344375 0.0012 MDMin: 142 23:50:02 -2360.344377 0.0011 MDMin: 143 23:50:02 -2360.344378 0.0012 MDMin: 144 23:50:02 -2360.344380 0.0012 MDMin: 145 23:50:02 -2360.344382 0.0012 MDMin: 146 23:50:02 -2360.344385 0.0011 MDMin: 147 23:50:03 -2360.344386 0.0012 MDMin: 148 23:50:03 -2360.344387 0.0012 MDMin: 149 23:50:03 -2360.344390 0.0012 MDMin: 150 23:50:03 -2360.344393 0.0011 MDMin: 151 23:50:03 -2360.344394 0.0012 MDMin: 152 23:50:03 -2360.344395 0.0012 MDMin: 153 23:50:04 -2360.344398 0.0012 MDMin: 154 23:50:04 -2360.344401 0.0011 MDMin: 155 23:50:04 -2360.344403 0.0012 MDMin: 156 23:50:04 -2360.344404 0.0011 MDMin: 157 23:50:04 -2360.344406 0.0012 MDMin: 158 23:50:05 -2360.344409 0.0011 MDMin: 159 23:50:05 -2360.344411 0.0012 MDMin: 160 23:50:05 -2360.344412 0.0011 MDMin: 161 23:50:05 -2360.344414 0.0012 MDMin: 162 23:50:05 -2360.344416 0.0011 MDMin: 163 23:50:05 -2360.344419 0.0012 MDMin: 164 23:50:06 -2360.344420 0.0011 MDMin: 165 23:50:06 -2360.344421 0.0011 MDMin: 166 23:50:06 -2360.344424 0.0011 MDMin: 167 23:50:06 -2360.344427 0.0012 MDMin: 168 23:50:06 -2360.344429 0.0011 MDMin: 169 23:50:06 -2360.344430 0.0011 MDMin: 170 23:50:07 -2360.344432 0.0011 MDMin: 171 23:50:07 -2360.344436 0.0011 MDMin: 172 23:50:07 -2360.344438 0.0011 MDMin: 173 23:50:07 -2360.344439 0.0011 MDMin: 174 23:50:07 -2360.344440 0.0011 MDMin: 175 23:50:07 -2360.344443 0.0011 MDMin: 176 23:50:08 -2360.344445 0.0011 MDMin: 177 23:50:08 -2360.344447 0.0011 MDMin: 178 23:50:08 -2360.344448 0.0011 MDMin: 179 23:50:08 -2360.344451 0.0011 MDMin: 180 23:50:08 -2360.344453 0.0010 MDMin: 181 23:50:08 -2360.344455 0.0011 MDMin: 182 23:50:09 -2360.344456 0.0011 MDMin: 183 23:50:09 -2360.344458 0.0011 MDMin: 184 23:50:09 -2360.344462 0.0010 MDMin: 185 23:50:09 -2360.344464 0.0011 MDMin: 186 23:50:09 -2360.344464 0.0011 MDMin: 187 23:50:09 -2360.344467 0.0011 MDMin: 188 23:50:10 -2360.344470 0.0010 MDMin: 189 23:50:10 -2360.344472 0.0011 MDMin: 190 23:50:10 -2360.344473 0.0010 MDMin: 191 23:50:10 -2360.344475 0.0011 MDMin: 192 23:50:10 -2360.344477 0.0010 MDMin: 193 23:50:10 -2360.344480 0.0011 MDMin: 194 23:50:11 -2360.344481 0.0010 MDMin: 195 23:50:11 -2360.344482 0.0011 MDMin: 196 23:50:11 -2360.344485 0.0010 MDMin: 197 23:50:11 -2360.344488 0.0011 MDMin: 198 23:50:11 -2360.344489 0.0010 MDMin: 199 23:50:11 -2360.344490 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2360.338116 Iterations: 15 Function evaluations: 30 Formation Energy: 4.62999979991 Migration Energy: 0.961781629238 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:50:13 -4618.660289 2.2016 MDMin: 1 23:50:13 -4619.091782 1.4550 MDMin: 2 23:50:14 -4619.595722 0.5382 MDMin: 3 23:50:14 -4619.691106 0.4896 MDMin: 4 23:50:14 -4619.725298 0.2182 MDMin: 5 23:50:15 -4619.738130 0.2125 MDMin: 6 23:50:15 -4619.749413 0.2375 MDMin: 7 23:50:15 -4619.755389 0.2519 MDMin: 8 23:50:16 -4619.758493 0.1410 MDMin: 9 23:50:16 -4619.762644 0.1677 MDMin: 10 23:50:16 -4619.766137 0.2719 MDMin: 11 23:50:16 -4619.767836 0.1473 MDMin: 12 23:50:17 -4619.769013 0.0579 MDMin: 13 23:50:17 -4619.771428 0.0794 MDMin: 14 23:50:17 -4619.773866 0.1466 MDMin: 15 23:50:18 -4619.774816 0.1162 MDMin: 16 23:50:18 -4619.775383 0.0362 MDMin: 17 23:50:18 -4619.776685 0.0365 MDMin: 18 23:50:19 -4619.778295 0.0701 MDMin: 19 23:50:19 -4619.778948 0.0950 MDMin: 20 23:50:19 -4619.779267 0.0241 MDMin: 21 23:50:20 -4619.779912 0.0221 MDMin: 22 23:50:20 -4619.780799 0.0429 MDMin: 23 23:50:20 -4619.781244 0.0546 MDMin: 24 23:50:21 -4619.781448 0.0177 MDMin: 25 23:50:21 -4619.781849 0.0196 MDMin: 26 23:50:21 -4619.782413 0.0372 MDMin: 27 23:50:22 -4619.782715 0.0490 MDMin: 28 23:50:22 -4619.782857 0.0148 MDMin: 29 23:50:22 -4619.783108 0.0169 MDMin: 30 23:50:23 -4619.783473 0.0307 MDMin: 31 23:50:23 -4619.783689 0.0398 MDMin: 32 23:50:23 -4619.783797 0.0145 MDMin: 33 23:50:24 -4619.783956 0.0140 MDMin: 34 23:50:24 -4619.784199 0.0233 MDMin: 35 23:50:24 -4619.784368 0.0313 MDMin: 36 23:50:25 -4619.784456 0.0147 MDMin: 37 23:50:25 -4619.784555 0.0108 MDMin: 38 23:50:25 -4619.784728 0.0163 MDMin: 39 23:50:26 -4619.784876 0.0254 MDMin: 40 23:50:26 -4619.784952 0.0157 MDMin: 41 23:50:26 -4619.785011 0.0076 MDMin: 42 23:50:27 -4619.785145 0.0094 MDMin: 43 23:50:27 -4619.785309 0.0197 MDMin: 44 23:50:27 -4619.785381 0.0191 MDMin: 45 23:50:28 -4619.785422 0.0064 MDMin: 46 23:50:28 -4619.785507 0.0070 MDMin: 47 23:50:28 -4619.785626 0.0132 MDMin: 48 23:50:29 -4619.785691 0.0159 MDMin: 49 23:50:29 -4619.785723 0.0055 MDMin: 50 23:50:29 -4619.785781 0.0058 MDMin: 51 23:50:30 -4619.785868 0.0099 MDMin: 52 23:50:30 -4619.785921 0.0126 MDMin: 53 23:50:30 -4619.785949 0.0054 MDMin: 54 23:50:31 -4619.785987 0.0049 MDMin: 55 23:50:31 -4619.786049 0.0074 MDMin: 56 23:50:31 -4619.786096 0.0103 MDMin: 57 23:50:32 -4619.786121 0.0057 MDMin: 58 23:50:32 -4619.786145 0.0039 MDMin: 59 23:50:32 -4619.786192 0.0051 MDMin: 60 23:50:33 -4619.786240 0.0088 MDMin: 61 23:50:33 -4619.786264 0.0065 MDMin: 62 23:50:33 -4619.786279 0.0034 MDMin: 63 23:50:34 -4619.786318 0.0033 MDMin: 64 23:50:34 -4619.786370 0.0066 MDMin: 65 23:50:34 -4619.786395 0.0077 MDMin: 66 23:50:35 -4619.786407 0.0029 MDMin: 67 23:50:35 -4619.786430 0.0028 MDMin: 68 23:50:35 -4619.786465 0.0048 MDMin: 69 23:50:36 -4619.786488 0.0063 MDMin: 70 23:50:36 -4619.786499 0.0029 MDMin: 71 23:50:36 -4619.786513 0.0025 MDMin: 72 23:50:36 -4619.786539 0.0035 MDMin: 73 23:50:37 -4619.786560 0.0053 MDMin: 74 23:50:37 -4619.786571 0.0034 MDMin: 75 23:50:37 -4619.786579 0.0022 MDMin: 76 23:50:38 -4619.786600 0.0022 MDMin: 77 23:50:38 -4619.786627 0.0042 MDMin: 78 23:50:38 -4619.786640 0.0047 MDMin: 79 23:50:39 -4619.786646 0.0018 MDMin: 80 23:50:39 -4619.786659 0.0019 MDMin: 81 23:50:39 -4619.786678 0.0031 MDMin: 82 23:50:40 -4619.786690 0.0040 MDMin: 83 23:50:40 -4619.786696 0.0018 MDMin: 84 23:50:40 -4619.786704 0.0017 MDMin: 85 23:50:41 -4619.786718 0.0024 MDMin: 86 23:50:41 -4619.786729 0.0034 MDMin: 87 23:50:41 -4619.786735 0.0021 MDMin: 88 23:50:42 -4619.786740 0.0016 MDMin: 89 23:50:42 -4619.786751 0.0016 MDMin: 90 23:50:42 -4619.786764 0.0030 MDMin: 91 23:50:43 -4619.786771 0.0027 MDMin: 92 23:50:43 -4619.786775 0.0015 MDMin: 93 23:50:43 -4619.786783 0.0015 MDMin: 94 23:50:44 -4619.786795 0.0023 MDMin: 95 23:50:44 -4619.786801 0.0027 MDMin: 96 23:50:44 -4619.786805 0.0015 MDMin: 97 23:50:45 -4619.786811 0.0015 MDMin: 98 23:50:45 -4619.786821 0.0019 MDMin: 99 23:50:45 -4619.786827 0.0024 MDMin: 100 23:50:46 -4619.786830 0.0014 MDMin: 101 23:50:46 -4619.786834 0.0014 MDMin: 102 23:50:46 -4619.786841 0.0015 MDMin: 103 23:50:47 -4619.786847 0.0020 MDMin: 104 23:50:47 -4619.786850 0.0014 MDMin: 105 23:50:47 -4619.786853 0.0014 MDMin: 106 23:50:47 -4619.786859 0.0014 MDMin: 107 23:50:48 -4619.786865 0.0018 MDMin: 108 23:50:48 -4619.786869 0.0014 MDMin: 109 23:50:48 -4619.786871 0.0013 MDMin: 110 23:50:49 -4619.786876 0.0013 MDMin: 111 23:50:49 -4619.786884 0.0015 MDMin: 112 23:50:49 -4619.786887 0.0017 MDMin: 113 23:50:50 -4619.786889 0.0013 MDMin: 114 23:50:50 -4619.786893 0.0013 MDMin: 115 23:50:50 -4619.786899 0.0013 MDMin: 116 23:50:51 -4619.786902 0.0015 MDMin: 117 23:50:51 -4619.786904 0.0013 MDMin: 118 23:50:51 -4619.786907 0.0013 MDMin: 119 23:50:52 -4619.786911 0.0012 MDMin: 120 23:50:52 -4619.786915 0.0013 MDMin: 121 23:50:52 -4619.786918 0.0012 MDMin: 122 23:50:53 -4619.786919 0.0012 MDMin: 123 23:50:53 -4619.786923 0.0012 MDMin: 124 23:50:53 -4619.786929 0.0012 MDMin: 125 23:50:54 -4619.786932 0.0012 MDMin: 126 23:50:54 -4619.786933 0.0012 MDMin: 127 23:50:54 -4619.786936 0.0012 MDMin: 128 23:50:55 -4619.786941 0.0012 MDMin: 129 23:50:55 -4619.786944 0.0012 MDMin: 130 23:50:55 -4619.786945 0.0012 MDMin: 131 23:50:56 -4619.786947 0.0011 MDMin: 132 23:50:56 -4619.786951 0.0011 MDMin: 133 23:50:56 -4619.786954 0.0011 MDMin: 134 23:50:57 -4619.786956 0.0011 MDMin: 135 23:50:57 -4619.786957 0.0011 MDMin: 136 23:50:57 -4619.786961 0.0011 MDMin: 137 23:50:57 -4619.786965 0.0011 MDMin: 138 23:50:58 -4619.786968 0.0011 MDMin: 139 23:50:58 -4619.786969 0.0011 MDMin: 140 23:50:58 -4619.786971 0.0011 MDMin: 141 23:50:59 -4619.786975 0.0011 MDMin: 142 23:50:59 -4619.786978 0.0011 MDMin: 143 23:50:59 -4619.786979 0.0011 MDMin: 144 23:51:00 -4619.786981 0.0011 MDMin: 145 23:51:00 -4619.786984 0.0011 MDMin: 146 23:51:00 -4619.786987 0.0011 MDMin: 147 23:51:01 -4619.786989 0.0011 MDMin: 148 23:51:01 -4619.786990 0.0011 MDMin: 149 23:51:01 -4619.786993 0.0011 MDMin: 150 23:51:02 -4619.786997 0.0011 MDMin: 151 23:51:02 -4619.786999 0.0011 MDMin: 152 23:51:02 -4619.787000 0.0011 MDMin: 153 23:51:03 -4619.787003 0.0011 MDMin: 154 23:51:03 -4619.787006 0.0011 MDMin: 155 23:51:03 -4619.787008 0.0011 MDMin: 156 23:51:04 -4619.787010 0.0011 MDMin: 157 23:51:04 -4619.787011 0.0011 MDMin: 158 23:51:04 -4619.787014 0.0011 MDMin: 159 23:51:05 -4619.787017 0.0011 MDMin: 160 23:51:05 -4619.787018 0.0010 MDMin: 161 23:51:05 -4619.787019 0.0010 MDMin: 162 23:51:06 -4619.787022 0.0010 MDMin: 163 23:51:06 -4619.787026 0.0011 MDMin: 164 23:51:06 -4619.787028 0.0010 MDMin: 165 23:51:06 -4619.787029 0.0010 MDMin: 166 23:51:07 -4619.787031 0.0010 MDMin: 167 23:51:07 -4619.787035 0.0011 MDMin: 168 23:51:07 -4619.787037 0.0010 MDMin: 169 23:51:08 -4619.787038 0.0010 MDMin: 170 23:51:08 -4619.787040 0.0010 MDMin: 171 23:51:08 -4619.787043 0.0011 MDMin: 172 23:51:09 -4619.787045 0.0010 MDMin: 173 23:51:09 -4619.787046 0.0010 MDMin: 174 23:51:09 -4619.787048 0.0010 MDMin: 175 23:51:10 -4619.787050 0.0010 MDMin: 176 23:51:10 -4619.787053 0.0010 MDMin: 177 23:51:10 -4619.787054 0.0010 MDMin: 178 23:51:11 -4619.787056 0.0010 MDMin: 179 23:51:11 -4619.787058 0.0010 MDMin: 180 23:51:11 -4619.787061 0.0010 MDMin: 181 23:51:12 -4619.787063 0.0010 MDMin: 182 23:51:12 -4619.787064 0.0010 MDMin: 183 23:51:12 -4619.787067 0.0010 MDMin: 184 23:51:13 -4619.787070 0.0010 Optimization terminated successfully. Current function value: 4619.780724 Iterations: 15 Function evaluations: 30 Formation Energy: 4.62999979991 Migration Energy: 0.959076319703 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.9702160876217931, 4.629999799909797] [4, 0.9617816292384305, 4.62999979991082] [5, 0.9590763197029446, 4.629999799912184] [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: [0.9702160876217931, 0.9617816292384305] Fitting Results: (array([0.95562675, 0.393912 ]), 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: [0.9617816292384305, 0.9590763197029446] Fitting Results: (array([0.95623796, 0.35479469]), 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: [0.9702160876217931, 0.9617816292384305, 0.9590763197029446] Fitting Results: (array([0.95588879, 0.38587005]), array([2.99964322e-08]), 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: [4.629999799909797, 4.62999979991082] Fitting Results: (array([ 4.6299998e+00, -4.7809649e-11]), 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: [4.62999979991082, 4.629999799912184] Fitting Results: (array([ 4.62999980e+00, -1.79062637e-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: [4.629999799909797, 4.62999979991082, 4.629999799912184] Fitting Results: (array([ 4.62999980e+00, -7.47148082e-11]), array([3.37279978e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.9562379621575164, 0.00034917109264109847] Vacancy Formation Energy: [4.629999799913613, 2.2572570078466316e-12] FIRE Uncertainty: 1.93267624127e-12 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9562379621575164 "source-unit" "eV" "source-std-uncert-value" 0.00034917109264109847 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" 4.629999799913613 "source-unit" "eV" "source-std-uncert-value" 2.2572570078466316e-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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" -37.039998399293374 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" ] } } ]