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 Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 diamond [5.432005196809769] 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 12:23:36 -985.010730 1.0480 MDMin: 1 12:23:36 -985.042119 0.6325 MDMin: 2 12:23:36 -985.092960 0.7070 MDMin: 3 12:23:37 -985.117001 0.3114 MDMin: 4 12:23:38 -985.130176 0.3672 MDMin: 5 12:23:38 -985.135323 0.2308 MDMin: 6 12:23:39 -985.142465 0.1416 MDMin: 7 12:23:39 -985.149292 0.1642 MDMin: 8 12:23:40 -985.151969 0.1379 MDMin: 9 12:23:41 -985.152900 0.1040 MDMin: 10 12:23:41 -985.155241 0.0939 MDMin: 11 12:23:42 -985.157775 0.0724 MDMin: 12 12:23:42 -985.158960 0.0837 MDMin: 13 12:23:43 -985.159301 0.0643 MDMin: 14 12:23:43 -985.160288 0.0542 MDMin: 15 12:23:44 -985.161113 0.0513 MDMin: 16 12:23:44 -985.161457 0.0439 MDMin: 17 12:23:44 -985.161796 0.0398 MDMin: 18 12:23:45 -985.162243 0.0350 MDMin: 19 12:23:45 -985.162608 0.0327 MDMin: 20 12:23:46 -985.162756 0.0293 MDMin: 21 12:23:47 -985.162933 0.0272 MDMin: 22 12:23:47 -985.163165 0.0242 MDMin: 23 12:23:48 -985.163338 0.0276 MDMin: 24 12:23:48 -985.163404 0.0207 MDMin: 25 12:23:49 -985.163508 0.0190 MDMin: 26 12:23:49 -985.163642 0.0167 MDMin: 27 12:23:50 -985.163725 0.0245 MDMin: 28 12:23:50 -985.163750 0.0145 MDMin: 29 12:23:51 -985.163815 0.0131 MDMin: 30 12:23:51 -985.163898 0.0110 MDMin: 31 12:23:52 -985.163953 0.0237 MDMin: 32 12:23:52 -985.163961 0.0095 MDMin: 33 12:23:53 -985.163991 0.0094 MDMin: 34 12:23:53 -985.164007 0.0117 MDMin: 35 12:23:54 -985.164013 0.0084 MDMin: 36 12:23:54 -985.164028 0.0081 MDMin: 37 12:23:54 -985.164047 0.0080 MDMin: 38 12:23:55 -985.164065 0.0079 MDMin: 39 12:23:55 -985.164072 0.0105 MDMin: 40 12:23:56 -985.164073 0.0080 MDMin: 41 12:23:56 -985.164078 0.0080 MDMin: 42 12:23:57 -985.164079 0.0080 MDMin: 43 12:23:57 -985.164081 0.0080 MDMin: 44 12:23:58 -985.164084 0.0080 MDMin: 45 12:23:58 -985.164086 0.0080 MDMin: 46 12:23:59 -985.164087 0.0080 MDMin: 47 12:23:59 -985.164088 0.0080 MDMin: 48 12:23:59 -985.164089 0.0079 MDMin: 49 12:24:00 -985.164090 0.0079 MDMin: 50 12:24:01 -985.164091 0.0079 MDMin: 51 12:24:01 -985.164091 0.0079 MDMin: 52 12:24:01 -985.164092 0.0078 MDMin: 53 12:24:01 -985.164093 0.0077 MDMin: 54 12:24:02 -985.164094 0.0093 MDMin: 55 12:24:02 -985.164094 0.0077 MDMin: 56 12:24:03 -985.164094 0.0076 MDMin: 57 12:24:03 -985.164094 0.0076 MDMin: 58 12:24:04 -985.164095 0.0075 MDMin: 59 12:24:04 -985.164095 0.0095 MDMin: 60 12:24:05 -985.164095 0.0074 MDMin: 61 12:24:05 -985.164095 0.0074 MDMin: 62 12:24:06 -985.164095 0.0073 MDMin: 63 12:24:06 -985.164095 0.0072 MDMin: 64 12:24:07 -985.164096 0.0145 MDMin: 65 12:24:07 -985.164096 0.0071 MDMin: 66 12:24:08 -985.164096 0.0070 MDMin: 67 12:24:08 -985.164096 0.0069 MDMin: 68 12:24:09 -985.164096 0.0069 MDMin: 69 12:24:09 -985.164096 0.0068 MDMin: 70 12:24:10 -985.164096 0.0068 MDMin: 71 12:24:10 -985.164096 0.0068 MDMin: 72 12:24:10 -985.164096 0.0067 MDMin: 73 12:24:11 -985.058280 0.4341 MDMin: 74 12:24:11 -985.094451 0.3421 MDMin: 75 12:24:11 -985.118261 0.2520 MDMin: 76 12:24:12 -985.129676 0.2594 MDMin: 77 12:24:12 -985.133815 0.1941 MDMin: 78 12:24:13 -985.137767 0.1812 MDMin: 79 12:24:13 -985.142862 0.1529 MDMin: 80 12:24:13 -985.146929 0.1501 MDMin: 81 12:24:14 -985.148705 0.1293 MDMin: 82 12:24:14 -985.150618 0.1215 MDMin: 83 12:24:15 -985.153110 0.1059 MDMin: 84 12:24:15 -985.155009 0.0967 MDMin: 85 12:24:16 -985.155840 0.0896 MDMin: 86 12:24:16 -985.156903 0.0824 MDMin: 87 12:24:17 -985.158264 0.0721 MDMin: 88 12:24:17 -985.159172 0.0649 MDMin: 89 12:24:18 -985.159570 0.0614 MDMin: 90 12:24:18 -985.160251 0.0552 MDMin: 91 12:24:19 -985.161113 0.0466 MDMin: 92 12:24:19 -985.161580 0.0557 MDMin: 93 12:24:19 -985.161741 0.0409 MDMin: 94 12:24:19 -985.162185 0.0363 MDMin: 95 12:24:19 -985.162755 0.0295 MDMin: 96 12:24:19 -985.163117 0.0530 MDMin: 97 12:24:19 -985.163180 0.0234 MDMin: 98 12:24:20 -985.163383 0.0201 MDMin: 99 12:24:20 -985.163560 0.0219 MDMin: 100 12:24:20 -985.163611 0.0159 MDMin: 101 12:24:20 -985.163650 0.0153 MDMin: 102 12:24:20 -985.163734 0.0139 MDMin: 103 12:24:20 -985.163841 0.0136 MDMin: 104 12:24:20 -985.163904 0.0274 MDMin: 105 12:24:20 -985.163917 0.0134 MDMin: 106 12:24:20 -985.163954 0.0132 MDMin: 107 12:24:20 -985.163997 0.0130 MDMin: 108 12:24:20 -985.164017 0.0131 MDMin: 109 12:24:20 -985.164022 0.0128 MDMin: 110 12:24:20 -985.164038 0.0126 MDMin: 111 12:24:20 -985.164051 0.0124 MDMin: 112 12:24:20 -985.164056 0.0123 MDMin: 113 12:24:20 -985.164060 0.0123 MDMin: 114 12:24:20 -985.164067 0.0121 MDMin: 115 12:24:21 -985.164074 0.0119 MDMin: 116 12:24:21 -985.164077 0.0118 MDMin: 117 12:24:21 -985.164079 0.0117 MDMin: 118 12:24:22 -985.164082 0.0116 MDMin: 119 12:24:22 -985.164086 0.0114 MDMin: 120 12:24:22 -985.164090 0.0110 MDMin: 121 12:24:23 -985.164092 0.0234 MDMin: 122 12:24:23 -985.164092 0.0108 MDMin: 123 12:24:23 -985.164093 0.0106 MDMin: 124 12:24:23 -985.164093 0.0132 MDMin: 125 12:24:24 -985.164094 0.0104 MDMin: 126 12:24:24 -985.164094 0.0103 MDMin: 127 12:24:25 -985.083797 0.3725 MDMin: 128 12:24:25 -985.111028 0.2940 MDMin: 129 12:24:25 -985.126984 0.2274 MDMin: 130 12:24:26 -985.134115 0.2338 MDMin: 131 12:24:26 -985.137119 0.1883 MDMin: 132 12:24:27 -985.140683 0.1717 MDMin: 133 12:24:27 -985.144924 0.1518 MDMin: 134 12:24:28 -985.147836 0.1486 MDMin: 135 12:24:28 -985.149242 0.1292 MDMin: 136 12:24:28 -985.151321 0.1206 MDMin: 137 12:24:29 -985.153906 0.1031 MDMin: 138 12:24:29 -985.155559 0.1000 MDMin: 139 12:24:30 -985.156197 0.0903 MDMin: 140 12:24:30 -985.157505 0.0811 MDMin: 141 12:24:31 -985.159263 0.0673 MDMin: 142 12:24:31 -985.160685 0.0727 MDMin: 143 12:24:32 -985.160949 0.0516 MDMin: 144 12:24:32 -985.161408 0.0467 MDMin: 145 12:24:33 -985.162062 0.0391 MDMin: 146 12:24:33 -985.162609 0.0492 MDMin: 147 12:24:34 -985.162737 0.0300 MDMin: 148 12:24:34 -985.162899 0.0275 MDMin: 149 12:24:35 -985.163151 0.0238 MDMin: 150 12:24:35 -985.163390 0.0284 MDMin: 151 12:24:36 -985.163470 0.0187 MDMin: 152 12:24:36 -985.163518 0.0176 MDMin: 153 12:24:37 -985.163626 0.0155 MDMin: 154 12:24:37 -985.163768 0.0147 MDMin: 155 12:24:38 -985.163908 0.0144 MDMin: 156 12:24:38 -985.163988 0.0377 MDMin: 157 12:24:39 -985.163995 0.0140 MDMin: 158 12:24:39 -985.164022 0.0205 MDMin: 159 12:24:40 -985.164027 0.0138 MDMin: 160 12:24:40 -985.164042 0.0137 MDMin: 161 12:24:41 -985.164058 0.0135 MDMin: 162 12:24:41 -985.164067 0.0156 MDMin: 163 12:24:42 -985.164069 0.0133 MDMin: 164 12:24:42 -985.164075 0.0132 MDMin: 165 12:24:43 -985.164081 0.0131 MDMin: 166 12:24:43 -985.164084 0.0130 MDMin: 167 12:24:44 -985.164085 0.0130 MDMin: 168 12:24:44 -985.164087 0.0129 MDMin: 169 12:24:45 -985.164090 0.0127 MDMin: 170 12:24:46 -985.164092 0.0136 MDMin: 171 12:24:46 -985.164092 0.0126 MDMin: 172 12:24:47 -985.164093 0.0125 MDMin: 173 12:24:47 -985.164093 0.0124 MDMin: 174 12:24:48 -985.164094 0.0123 MDMin: 175 12:24:48 -985.164094 0.0122 MDMin: 176 12:24:49 -985.164094 0.0122 MDMin: 177 12:24:49 -985.164095 0.0121 MDMin: 178 12:24:50 -985.164095 0.0120 MDMin: 179 12:24:50 -985.164095 0.0118 MDMin: 180 12:24:51 -985.164095 0.0116 MDMin: 181 12:24:51 -985.164095 0.0145 MDMin: 182 12:24:52 -985.164095 0.0115 MDMin: 183 12:24:52 -985.164095 0.0114 MDMin: 184 12:24:53 -985.164095 0.0113 MDMin: 185 12:24:53 -985.164095 0.0113 MDMin: 186 12:24:53 -985.164095 0.0112 MDMin: 187 12:24:54 -985.164095 0.0111 MDMin: 188 12:24:54 -985.164095 0.0111 MDMin: 189 12:24:55 -985.164095 0.0110 MDMin: 190 12:24:55 -985.164095 0.0110 MDMin: 191 12:24:56 -985.164095 0.0109 MDMin: 192 12:24:57 -985.164095 0.0108 MDMin: 193 12:24:57 -985.164095 0.0108 MDMin: 194 12:24:58 -985.164094 0.0107 MDMin: 195 12:24:58 -985.164094 0.0106 MDMin: 196 12:24:59 -985.164094 0.0106 MDMin: 197 12:24:59 -985.164094 0.0105 MDMin: 198 12:25:00 -985.164094 0.0105 MDMin: 199 12:25:00 -985.164094 0.0104 MDMin: 200 12:25:01 -985.164094 0.0103 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 985.163838 Iterations: 14 Function evaluations: 28 Formation Energy: 3.7066505458635675 Migration Energy: 6.492439484204056 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:02 -2355.373129 1.0480 MDMin: 1 12:25:03 -2355.404613 0.6327 MDMin: 2 12:25:03 -2355.455703 0.7079 MDMin: 3 12:25:04 -2355.479977 0.3119 MDMin: 4 12:25:05 -2355.493340 0.3714 MDMin: 5 12:25:05 -2355.498561 0.2320 MDMin: 6 12:25:06 -2355.505750 0.1422 MDMin: 7 12:25:06 -2355.512612 0.1652 MDMin: 8 12:25:06 -2355.515281 0.1375 MDMin: 9 12:25:07 -2355.516219 0.1048 MDMin: 10 12:25:07 -2355.518576 0.0941 MDMin: 11 12:25:08 -2355.521159 0.0730 MDMin: 12 12:25:09 -2355.522409 0.0862 MDMin: 13 12:25:09 -2355.522761 0.0642 MDMin: 14 12:25:10 -2355.523774 0.0542 MDMin: 15 12:25:11 -2355.524626 0.0519 MDMin: 16 12:25:12 -2355.524994 0.0440 MDMin: 17 12:25:13 -2355.525346 0.0398 MDMin: 18 12:25:13 -2355.525812 0.0353 MDMin: 19 12:25:14 -2355.526210 0.0338 MDMin: 20 12:25:14 -2355.526384 0.0295 MDMin: 21 12:25:15 -2355.526563 0.0276 MDMin: 22 12:25:15 -2355.526809 0.0248 MDMin: 23 12:25:16 -2355.527024 0.0294 MDMin: 24 12:25:17 -2355.527116 0.0210 MDMin: 25 12:25:17 -2355.527208 0.0198 MDMin: 26 12:25:18 -2355.527341 0.0179 MDMin: 27 12:25:19 -2355.527464 0.0242 MDMin: 28 12:25:19 -2355.527516 0.0152 MDMin: 29 12:25:20 -2355.527561 0.0144 MDMin: 30 12:25:21 -2355.527633 0.0131 MDMin: 31 12:25:21 -2355.527710 0.0198 MDMin: 32 12:25:22 -2355.527745 0.0159 MDMin: 33 12:25:23 -2355.527762 0.0106 MDMin: 34 12:25:24 -2355.527803 0.0097 MDMin: 35 12:25:24 -2355.527860 0.0089 MDMin: 36 12:25:25 -2355.527919 0.0148 MDMin: 37 12:25:26 -2355.527942 0.0451 MDMin: 38 12:25:26 -2355.527946 0.0081 MDMin: 39 12:25:27 -2355.527964 0.0205 MDMin: 40 12:25:28 -2355.527968 0.0079 MDMin: 41 12:25:28 -2355.527975 0.0079 MDMin: 42 12:25:29 -2355.527985 0.0081 MDMin: 43 12:25:30 -2355.527993 0.0167 MDMin: 44 12:25:31 -2355.527996 0.0077 MDMin: 45 12:25:32 -2355.527999 0.0077 MDMin: 46 12:25:33 -2355.528005 0.0077 MDMin: 47 12:25:33 -2355.528010 0.0127 MDMin: 48 12:25:34 -2355.528012 0.0079 MDMin: 49 12:25:35 -2355.528013 0.0077 MDMin: 50 12:25:36 -2355.528016 0.0077 MDMin: 51 12:25:37 -2355.528020 0.0082 MDMin: 52 12:25:37 -2355.528022 0.0140 MDMin: 53 12:25:38 -2355.528023 0.0076 MDMin: 54 12:25:39 -2355.528025 0.0076 MDMin: 55 12:25:39 -2355.528027 0.0076 MDMin: 56 12:25:39 -2355.528030 0.0090 MDMin: 57 12:25:40 -2355.528031 0.0154 MDMin: 58 12:25:40 -2355.528031 0.0074 MDMin: 59 12:25:41 -2355.528032 0.0074 MDMin: 60 12:25:41 -2355.528033 0.0094 MDMin: 61 12:25:42 -2355.528033 0.0073 MDMin: 62 12:25:42 -2355.528033 0.0073 MDMin: 63 12:25:43 -2355.528034 0.0072 MDMin: 64 12:25:43 -2355.528034 0.0087 MDMin: 65 12:25:43 -2355.528035 0.0072 MDMin: 66 12:25:43 -2355.528035 0.0071 MDMin: 67 12:25:44 -2355.528035 0.0071 MDMin: 68 12:25:44 -2355.528036 0.0079 MDMin: 69 12:25:45 -2355.528036 0.0070 MDMin: 70 12:25:45 -2355.528036 0.0070 MDMin: 71 12:25:45 -2355.528036 0.0070 MDMin: 72 12:25:46 -2355.528036 0.0073 MDMin: 73 12:25:46 -2355.528036 0.0069 MDMin: 74 12:25:46 -2355.528036 0.0069 MDMin: 75 12:25:47 -2355.528037 0.0068 MDMin: 76 12:25:47 -2355.528037 0.0068 MDMin: 77 12:25:48 -2355.528037 0.0067 MDMin: 78 12:25:48 -2355.528037 0.0067 MDMin: 79 12:25:49 -2355.419504 0.4385 MDMin: 80 12:25:49 -2355.456387 0.3462 MDMin: 81 12:25:49 -2355.480927 0.2548 MDMin: 82 12:25:49 -2355.492855 0.2605 MDMin: 83 12:25:50 -2355.497207 0.1952 MDMin: 84 12:25:50 -2355.501170 0.1826 MDMin: 85 12:25:51 -2355.506402 0.1540 MDMin: 86 12:25:51 -2355.510810 0.1514 MDMin: 87 12:25:52 -2355.512737 0.1282 MDMin: 88 12:25:52 -2355.514541 0.1214 MDMin: 89 12:25:53 -2355.517025 0.1054 MDMin: 90 12:25:54 -2355.519168 0.0956 MDMin: 91 12:25:55 -2355.520062 0.0868 MDMin: 92 12:25:56 -2355.520885 0.0814 MDMin: 93 12:25:56 -2355.522106 0.0719 MDMin: 94 12:25:57 -2355.523196 0.0734 MDMin: 95 12:25:58 -2355.523652 0.0589 MDMin: 96 12:25:59 -2355.524053 0.0552 MDMin: 97 12:26:00 -2355.524722 0.0486 MDMin: 98 12:26:00 -2355.525391 0.0568 MDMin: 99 12:26:01 -2355.525659 0.0394 MDMin: 100 12:26:02 -2355.525819 0.0378 MDMin: 101 12:26:02 -2355.526191 0.0338 MDMin: 102 12:26:03 -2355.526693 0.0276 MDMin: 103 12:26:04 -2355.527101 0.0636 MDMin: 104 12:26:05 -2355.527170 0.0206 MDMin: 105 12:26:05 -2355.527216 0.0198 MDMin: 106 12:26:06 -2355.527345 0.0175 MDMin: 107 12:26:07 -2355.527520 0.0146 MDMin: 108 12:26:08 -2355.527660 0.0414 MDMin: 109 12:26:08 -2355.527687 0.0140 MDMin: 110 12:26:09 -2355.527704 0.0139 MDMin: 111 12:26:10 -2355.527754 0.0138 MDMin: 112 12:26:10 -2355.527822 0.0135 MDMin: 113 12:26:11 -2355.527881 0.0279 MDMin: 114 12:26:12 -2355.527893 0.0132 MDMin: 115 12:26:12 -2355.527900 0.0131 MDMin: 116 12:26:14 -2355.527920 0.0130 MDMin: 117 12:26:14 -2355.527946 0.0127 MDMin: 118 12:26:15 -2355.527963 0.0238 MDMin: 119 12:26:16 -2355.527967 0.0125 MDMin: 120 12:26:16 -2355.527975 0.0123 MDMin: 121 12:26:17 -2355.527986 0.0121 MDMin: 122 12:26:17 -2355.527995 0.0178 MDMin: 123 12:26:18 -2355.527998 0.0119 MDMin: 124 12:26:18 -2355.528000 0.0118 MDMin: 125 12:26:18 -2355.528005 0.0116 MDMin: 126 12:26:19 -2355.528011 0.0114 MDMin: 127 12:26:20 -2355.528014 0.0138 MDMin: 128 12:26:20 -2355.528015 0.0113 MDMin: 129 12:26:21 -2355.528018 0.0111 MDMin: 130 12:26:21 -2355.528022 0.0109 MDMin: 131 12:26:22 -2355.445920 0.3754 MDMin: 132 12:26:23 -2355.473508 0.2973 MDMin: 133 12:26:24 -2355.489950 0.2295 MDMin: 134 12:26:25 -2355.497409 0.2337 MDMin: 135 12:26:25 -2355.500527 0.1896 MDMin: 136 12:26:26 -2355.504097 0.1732 MDMin: 137 12:26:27 -2355.508419 0.1533 MDMin: 138 12:26:27 -2355.511540 0.1498 MDMin: 139 12:26:28 -2355.513040 0.1295 MDMin: 140 12:26:29 -2355.515087 0.1214 MDMin: 141 12:26:30 -2355.517635 0.1033 MDMin: 142 12:26:31 -2355.519370 0.1009 MDMin: 143 12:26:32 -2355.520075 0.0899 MDMin: 144 12:26:33 -2355.521327 0.0818 MDMin: 145 12:26:34 -2355.522968 0.0677 MDMin: 146 12:26:34 -2355.524116 0.0622 MDMin: 147 12:26:35 -2355.524380 0.0559 MDMin: 148 12:26:36 -2355.525076 0.0481 MDMin: 149 12:26:37 -2355.525872 0.0406 MDMin: 150 12:26:37 -2355.526264 0.0372 MDMin: 151 12:26:38 -2355.526357 0.0325 MDMin: 152 12:26:38 -2355.526665 0.0294 MDMin: 153 12:26:39 -2355.526857 0.0262 MDMin: 154 12:26:40 -2355.526970 0.0239 MDMin: 155 12:26:40 -2355.527133 0.0215 MDMin: 156 12:26:41 -2355.527320 0.0185 MDMin: 157 12:26:42 -2355.527431 0.0173 MDMin: 158 12:26:42 -2355.527476 0.0155 MDMin: 159 12:26:43 -2355.527568 0.0151 MDMin: 160 12:26:44 -2355.527687 0.0149 MDMin: 161 12:26:45 -2355.527792 0.0154 MDMin: 162 12:26:45 -2355.527816 0.0145 MDMin: 163 12:26:45 -2355.527827 0.0145 MDMin: 164 12:26:46 -2355.527858 0.0144 MDMin: 165 12:26:46 -2355.527896 0.0142 MDMin: 166 12:26:47 -2355.527920 0.0141 MDMin: 167 12:26:47 -2355.527928 0.0140 MDMin: 168 12:26:48 -2355.527945 0.0139 MDMin: 169 12:26:48 -2355.527967 0.0137 MDMin: 170 12:26:49 -2355.527988 0.0134 MDMin: 171 12:26:49 -2355.527996 0.0133 MDMin: 172 12:26:50 -2355.527997 0.0133 MDMin: 173 12:26:50 -2355.528004 0.0132 MDMin: 174 12:26:51 -2355.528008 0.0131 MDMin: 175 12:26:51 -2355.528010 0.0131 MDMin: 176 12:26:52 -2355.528014 0.0130 MDMin: 177 12:26:53 -2355.528018 0.0129 MDMin: 178 12:26:53 -2355.528020 0.0128 MDMin: 179 12:26:54 -2355.528021 0.0128 MDMin: 180 12:26:54 -2355.528023 0.0127 MDMin: 181 12:26:55 -2355.528026 0.0126 MDMin: 182 12:26:55 -2355.528027 0.0125 MDMin: 183 12:26:56 -2355.528028 0.0125 MDMin: 184 12:26:57 -2355.528029 0.0124 MDMin: 185 12:26:57 -2355.528030 0.0123 MDMin: 186 12:26:58 -2355.528031 0.0122 MDMin: 187 12:26:59 -2355.528032 0.0122 MDMin: 188 12:26:59 -2355.528032 0.0121 MDMin: 189 12:27:00 -2355.528033 0.0121 MDMin: 190 12:27:00 -2355.528033 0.0120 MDMin: 191 12:27:01 -2355.528034 0.0119 MDMin: 192 12:27:01 -2355.528034 0.0119 MDMin: 193 12:27:02 -2355.528034 0.0118 MDMin: 194 12:27:02 -2355.528034 0.0117 MDMin: 195 12:27:02 -2355.528035 0.0117 MDMin: 196 12:27:03 -2355.528035 0.0116 MDMin: 197 12:27:03 -2355.528035 0.0116 MDMin: 198 12:27:04 -2355.528035 0.0115 MDMin: 199 12:27:05 -2355.528035 0.0114 MDMin: 200 12:27:06 -2355.528036 0.0114 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2355.527783 Iterations: 14 Function evaluations: 28 Formation Energy: 3.7048790643398206 Migration Energy: 6.490389715988385 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:27:08 -4614.615933 1.0477 MDMin: 1 12:27:09 -4614.647430 0.6325 MDMin: 2 12:27:10 -4614.698562 0.7087 MDMin: 3 12:27:10 -4614.722910 0.3122 MDMin: 4 12:27:11 -4614.736404 0.3731 MDMin: 5 12:27:13 -4614.741693 0.2321 MDMin: 6 12:27:14 -4614.748917 0.1435 MDMin: 7 12:27:15 -4614.755860 0.1664 MDMin: 8 12:27:15 -4614.758557 0.1412 MDMin: 9 12:27:16 -4614.759484 0.1055 MDMin: 10 12:27:17 -4614.761871 0.0944 MDMin: 11 12:27:17 -4614.764423 0.0749 MDMin: 12 12:27:18 -4614.765596 0.0839 MDMin: 13 12:27:19 -4614.765974 0.0654 MDMin: 14 12:27:19 -4614.767017 0.0559 MDMin: 15 12:27:20 -4614.768075 0.0511 MDMin: 16 12:27:21 -4614.768532 0.0433 MDMin: 17 12:27:22 -4614.768744 0.0403 MDMin: 18 12:27:23 -4614.769226 0.0353 MDMin: 19 12:27:23 -4614.769855 0.0293 MDMin: 20 12:27:24 -4614.770387 0.0483 MDMin: 21 12:27:25 -4614.770485 0.0223 MDMin: 22 12:27:25 -4614.770576 0.0212 MDMin: 23 12:27:26 -4614.770744 0.0190 MDMin: 24 12:27:26 -4614.770944 0.0239 MDMin: 25 12:27:27 -4614.771045 0.0422 MDMin: 26 12:27:28 -4614.771071 0.0144 MDMin: 27 12:27:28 -4614.771159 0.0159 MDMin: 28 12:27:29 -4614.771222 0.0242 MDMin: 29 12:27:30 -4614.771249 0.0114 MDMin: 30 12:27:31 -4614.771294 0.0106 MDMin: 31 12:27:31 -4614.771352 0.0166 MDMin: 32 12:27:33 -4614.771390 0.0277 MDMin: 33 12:27:33 -4614.771404 0.0090 MDMin: 34 12:27:34 -4614.771434 0.0087 MDMin: 35 12:27:34 -4614.771476 0.0106 MDMin: 36 12:27:35 -4614.771512 0.0372 MDMin: 37 12:27:36 -4614.771520 0.0081 MDMin: 38 12:27:36 -4614.771529 0.0081 MDMin: 39 12:27:37 -4614.771546 0.0080 MDMin: 40 12:27:38 -4614.771566 0.0201 MDMin: 41 12:27:39 -4614.771574 0.0187 MDMin: 42 12:27:40 -4614.771577 0.0078 MDMin: 43 12:27:41 -4614.771587 0.0078 MDMin: 44 12:27:41 -4614.771599 0.0144 MDMin: 45 12:27:42 -4614.771605 0.0185 MDMin: 46 12:27:43 -4614.771607 0.0076 MDMin: 47 12:27:44 -4614.771614 0.0076 MDMin: 48 12:27:45 -4614.771622 0.0109 MDMin: 49 12:27:46 -4614.771627 0.0190 MDMin: 50 12:27:47 -4614.771628 0.0076 MDMin: 51 12:27:47 -4614.771633 0.0076 MDMin: 52 12:27:49 -4614.771638 0.0104 MDMin: 53 12:27:50 -4614.771640 0.0142 MDMin: 54 12:27:51 -4614.771641 0.0075 MDMin: 55 12:27:52 -4614.771644 0.0074 MDMin: 56 12:27:54 -4614.771647 0.0093 MDMin: 57 12:27:54 -4614.771649 0.0120 MDMin: 58 12:27:55 -4614.771649 0.0073 MDMin: 59 12:27:56 -4614.771651 0.0073 MDMin: 60 12:27:57 -4614.771653 0.0072 MDMin: 61 12:27:58 -4614.771655 0.0142 MDMin: 62 12:27:59 -4614.771656 0.0072 MDMin: 63 12:28:00 -4614.771657 0.0071 MDMin: 64 12:28:01 -4614.771658 0.0071 MDMin: 65 12:28:02 -4614.771659 0.0129 MDMin: 66 12:28:02 -4614.771659 0.0070 MDMin: 67 12:28:04 -4614.771660 0.0070 MDMin: 68 12:28:04 -4614.771660 0.0069 MDMin: 69 12:28:04 -4614.771661 0.0070 MDMin: 70 12:28:05 -4614.771662 0.0112 MDMin: 71 12:28:05 -4614.771662 0.0068 MDMin: 72 12:28:06 -4614.771662 0.0068 MDMin: 73 12:28:07 -4614.771663 0.0067 MDMin: 74 12:28:08 -4614.663038 0.4385 MDMin: 75 12:28:09 -4614.699903 0.3465 MDMin: 76 12:28:10 -4614.724460 0.2550 MDMin: 77 12:28:10 -4614.736396 0.2598 MDMin: 78 12:28:11 -4614.740741 0.1955 MDMin: 79 12:28:12 -4614.744681 0.1826 MDMin: 80 12:28:12 -4614.749891 0.1545 MDMin: 81 12:28:13 -4614.754256 0.1508 MDMin: 82 12:28:14 -4614.756142 0.1293 MDMin: 83 12:28:15 -4614.757918 0.1223 MDMin: 84 12:28:16 -4614.760369 0.1073 MDMin: 85 12:28:16 -4614.762430 0.0968 MDMin: 86 12:28:17 -4614.763312 0.0895 MDMin: 87 12:28:18 -4614.764200 0.0836 MDMin: 88 12:28:18 -4614.765486 0.0740 MDMin: 89 12:28:19 -4614.766577 0.0745 MDMin: 90 12:28:20 -4614.767037 0.0612 MDMin: 91 12:28:21 -4614.767509 0.0569 MDMin: 92 12:28:22 -4614.768219 0.0500 MDMin: 93 12:28:22 -4614.768835 0.0583 MDMin: 94 12:28:23 -4614.769085 0.0416 MDMin: 95 12:28:23 -4614.769327 0.0392 MDMin: 96 12:28:23 -4614.769715 0.0351 MDMin: 97 12:28:24 -4614.770081 0.0446 MDMin: 98 12:28:25 -4614.770227 0.0289 MDMin: 99 12:28:25 -4614.770332 0.0275 MDMin: 100 12:28:26 -4614.770544 0.0245 MDMin: 101 12:28:27 -4614.770802 0.0267 MDMin: 102 12:28:28 -4614.770923 0.0398 MDMin: 103 12:28:29 -4614.770961 0.0176 MDMin: 104 12:28:30 -4614.771080 0.0154 MDMin: 105 12:28:31 -4614.771198 0.0280 MDMin: 106 12:28:32 -4614.771239 0.0175 MDMin: 107 12:28:32 -4614.771259 0.0140 MDMin: 108 12:28:33 -4614.771318 0.0139 MDMin: 109 12:28:33 -4614.771396 0.0137 MDMin: 110 12:28:34 -4614.771447 0.0321 MDMin: 111 12:28:35 -4614.771459 0.0134 MDMin: 112 12:28:35 -4614.771482 0.0132 MDMin: 113 12:28:36 -4614.771516 0.0130 MDMin: 114 12:28:36 -4614.771544 0.0231 MDMin: 115 12:28:37 -4614.771551 0.0127 MDMin: 116 12:28:38 -4614.771556 0.0126 MDMin: 117 12:28:39 -4614.771569 0.0125 MDMin: 118 12:28:39 -4614.771587 0.0122 MDMin: 119 12:28:40 -4614.771607 0.0119 MDMin: 120 12:28:41 -4614.771622 0.0263 MDMin: 121 12:28:42 -4614.771624 0.0114 MDMin: 122 12:28:43 -4614.771625 0.0114 MDMin: 123 12:28:44 -4614.771629 0.0112 MDMin: 124 12:28:44 -4614.771635 0.0110 MDMin: 125 12:28:45 -4614.771639 0.0183 MDMin: 126 12:28:46 -4614.689021 0.3760 MDMin: 127 12:28:46 -4614.716862 0.2975 MDMin: 128 12:28:47 -4614.733380 0.2299 MDMin: 129 12:28:49 -4614.740862 0.2336 MDMin: 130 12:28:49 -4614.743984 0.1901 MDMin: 131 12:28:50 -4614.747592 0.1736 MDMin: 132 12:28:51 -4614.751950 0.1537 MDMin: 133 12:28:52 -4614.755063 0.1495 MDMin: 134 12:28:53 -4614.756552 0.1300 MDMin: 135 12:28:54 -4614.758628 0.1212 MDMin: 136 12:28:54 -4614.761208 0.1037 MDMin: 137 12:28:55 -4614.762928 0.1006 MDMin: 138 12:28:56 -4614.763617 0.0904 MDMin: 139 12:28:57 -4614.764896 0.0818 MDMin: 140 12:28:58 -4614.766578 0.0682 MDMin: 141 12:28:59 -4614.767748 0.0627 MDMin: 142 12:29:00 -4614.768001 0.0559 MDMin: 143 12:29:01 -4614.768706 0.0481 MDMin: 144 12:29:02 -4614.769454 0.0410 MDMin: 145 12:29:02 -4614.769754 0.0359 MDMin: 146 12:29:03 -4614.769854 0.0345 MDMin: 147 12:29:03 -4614.770162 0.0307 MDMin: 148 12:29:04 -4614.770456 0.0266 MDMin: 149 12:29:05 -4614.770591 0.0239 MDMin: 150 12:29:05 -4614.770684 0.0221 MDMin: 151 12:29:06 -4614.770842 0.0198 MDMin: 152 12:29:06 -4614.771024 0.0171 MDMin: 153 12:29:07 -4614.771122 0.0196 MDMin: 154 12:29:08 -4614.771153 0.0152 MDMin: 155 12:29:09 -4614.771238 0.0150 MDMin: 156 12:29:09 -4614.771334 0.0148 MDMin: 157 12:29:10 -4614.771385 0.0152 MDMin: 158 12:29:11 -4614.771399 0.0146 MDMin: 159 12:29:12 -4614.771441 0.0145 MDMin: 160 12:29:13 -4614.771484 0.0143 MDMin: 161 12:29:13 -4614.771504 0.0142 MDMin: 162 12:29:14 -4614.771513 0.0142 MDMin: 163 12:29:15 -4614.771534 0.0141 MDMin: 164 12:29:16 -4614.771562 0.0139 MDMin: 165 12:29:17 -4614.771591 0.0136 MDMin: 166 12:29:18 -4614.771604 0.0251 MDMin: 167 12:29:19 -4614.771606 0.0134 MDMin: 168 12:29:20 -4614.771615 0.0133 MDMin: 169 12:29:21 -4614.771619 0.0132 MDMin: 170 12:29:21 -4614.771622 0.0132 MDMin: 171 12:29:22 -4614.771627 0.0131 MDMin: 172 12:29:23 -4614.771632 0.0130 MDMin: 173 12:29:24 -4614.771636 0.0129 MDMin: 174 12:29:24 -4614.771637 0.0128 MDMin: 175 12:29:25 -4614.771640 0.0128 MDMin: 176 12:29:26 -4614.771644 0.0126 MDMin: 177 12:29:27 -4614.771648 0.0131 MDMin: 178 12:29:27 -4614.771649 0.0125 MDMin: 179 12:29:28 -4614.771649 0.0124 MDMin: 180 12:29:29 -4614.771651 0.0123 MDMin: 181 12:29:29 -4614.771653 0.0122 MDMin: 182 12:29:30 -4614.771655 0.0129 MDMin: 183 12:29:31 -4614.771656 0.0120 MDMin: 184 12:29:31 -4614.771656 0.0120 MDMin: 185 12:29:32 -4614.771657 0.0119 MDMin: 186 12:29:33 -4614.771658 0.0118 MDMin: 187 12:29:33 -4614.771659 0.0117 MDMin: 188 12:29:34 -4614.771660 0.0119 MDMin: 189 12:29:34 -4614.771660 0.0116 MDMin: 190 12:29:35 -4614.771661 0.0115 MDMin: 191 12:29:35 -4614.771661 0.0114 MDMin: 192 12:29:36 -4614.771661 0.0114 MDMin: 193 12:29:36 -4614.771661 0.0114 MDMin: 194 12:29:37 -4614.771662 0.0113 MDMin: 195 12:29:37 -4614.771662 0.0112 MDMin: 196 12:29:38 -4614.771662 0.0112 MDMin: 197 12:29:38 -4614.771663 0.0111 MDMin: 198 12:29:39 -4614.771663 0.0111 MDMin: 199 12:29:40 -4614.771663 0.0110 MDMin: 200 12:29:40 -4614.771663 0.0109 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4614.771409 Iterations: 14 Function evaluations: 28 Formation Energy: 3.7043105960792673 Migration Energy: 6.489698341673829 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 6.492439484204056, 3.7066505458635675] [4, 6.490389715988385, 3.7048790643398206] [5, 6.489698341673829, 3.7043105960792673] [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: [6.492439484204056, 6.490389715988385] Fitting Results: (array([6.48889394, 0.09572972]), 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: [6.490389715988385, 6.489698341673829] Fitting Results: (array([6.48897297, 0.09067204]), 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: [6.492439484204056, 6.490389715988385, 6.489698341673829] Fitting Results: (array([6.48892782, 0.09468993]), array([5.01456633e-10]), 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: [3.7066505458635675, 3.7048790643398206] Fitting Results: (array([3.70358636, 0.08273297]), 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: [3.7048790643398206, 3.7043105960792673] Fitting Results: (array([3.70371417, 0.07455321]), 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: [3.7066505458635675, 3.7048790643398206, 3.7043105960792673] Fitting Results: (array([3.70364116, 0.08105134]), array([1.31163449e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [6.4889729653438, 4.514609288541749e-05] Vacancy Formation Energy: [3.7037141703632743, 7.301463097819649e-05] 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" 6.4889729653438 "source-unit" "eV" "source-std-uncert-value" 4.514609288541749e-05 } "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" 5.432005196809769 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005196809769 "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" 3.7037141703632743 "source-unit" "eV" "source-std-uncert-value" 7.301463097819649e-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" [ "diamond" ] } "host-a" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005196809769 "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" -37.03676010164485 "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" 5.432005196809769 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432005196809769 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432005196809769 "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" ] } } ]