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_1994_SiC__MO_794973922560_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 12:27:56 -985.056161 6.2818 MDMin: 1 12:27:57 -985.077813 2.6930 MDMin: 2 12:27:57 -985.106401 3.0081 MDMin: 3 12:27:57 -985.119231 2.5048 MDMin: 4 12:27:57 -985.126822 4.0537 MDMin: 5 12:27:58 -985.131966 3.7828 MDMin: 6 12:27:58 -985.135506 1.1898 MDMin: 7 12:27:58 -985.139031 1.2485 MDMin: 8 12:27:59 -985.142653 1.4402 MDMin: 9 12:27:59 -985.145237 0.9314 MDMin: 10 12:27:59 -985.147126 0.3137 MDMin: 11 12:27:59 -985.148964 0.2016 MDMin: 12 12:28:00 -985.150932 0.1646 MDMin: 13 12:28:00 -985.152393 0.1279 MDMin: 14 12:28:01 -985.153467 0.0921 MDMin: 15 12:28:02 -985.154690 0.0872 MDMin: 16 12:28:02 -985.155933 0.1007 MDMin: 17 12:28:03 -985.156785 0.0935 MDMin: 18 12:28:03 -985.157424 0.0753 MDMin: 19 12:28:03 -985.158213 0.0796 MDMin: 20 12:28:03 -985.158997 0.1070 MDMin: 21 12:28:04 -985.159501 0.3157 MDMin: 22 12:28:04 -985.159906 1.2185 MDMin: 23 12:28:05 -985.160329 3.8420 MDMin: 24 12:28:05 -985.160670 5.9969 MDMin: 25 12:28:05 -985.160903 2.3147 MDMin: 26 12:28:05 -985.161096 0.3767 MDMin: 27 12:28:06 -985.161413 0.3482 MDMin: 28 12:28:06 -985.161715 0.4355 MDMin: 29 12:28:07 -985.161924 0.2393 MDMin: 30 12:28:07 -985.162103 0.1506 MDMin: 31 12:28:08 -985.162315 0.1503 MDMin: 32 12:28:09 -985.162504 0.1350 MDMin: 33 12:28:09 -985.162635 0.0948 MDMin: 34 12:28:09 -985.162759 0.0569 MDMin: 35 12:28:10 -985.162912 0.0826 MDMin: 36 12:28:11 -985.163038 0.0765 MDMin: 37 12:28:11 -985.163122 0.3260 MDMin: 38 12:28:11 -985.163209 1.5931 MDMin: 39 12:28:12 -985.163290 4.6122 MDMin: 40 12:28:12 -985.163354 6.3122 MDMin: 41 12:28:13 -985.163395 1.1144 MDMin: 42 12:28:13 -985.163428 0.6680 MDMin: 43 12:28:13 -985.163504 0.8602 MDMin: 44 12:28:14 -985.163542 0.4318 MDMin: 45 12:28:14 -985.163595 0.4644 MDMin: 46 12:28:15 -985.163624 0.1500 MDMin: 47 12:28:15 -985.163662 0.1124 MDMin: 48 12:28:16 -985.163696 0.0672 MDMin: 49 12:28:16 -985.163724 0.0534 MDMin: 50 12:28:17 -985.163751 0.0562 MDMin: 51 12:28:17 -985.163780 0.1956 MDMin: 52 12:28:18 -985.163804 0.6807 MDMin: 53 12:28:18 -985.163824 2.2074 MDMin: 54 12:28:18 -985.163843 3.9880 MDMin: 55 12:28:19 -985.163857 4.2031 MDMin: 56 12:28:19 -985.163867 1.1609 MDMin: 57 12:28:20 -985.163877 0.3969 MDMin: 58 12:28:21 -985.163902 0.5226 MDMin: 59 12:28:21 -985.163913 0.2791 MDMin: 60 12:28:22 -985.163924 0.1806 MDMin: 61 12:28:22 -985.163936 0.1137 MDMin: 62 12:28:23 -985.163945 0.0772 MDMin: 63 12:28:23 -985.163955 0.0544 MDMin: 64 12:28:24 -985.163965 0.0480 MDMin: 65 12:28:24 -985.163974 0.0366 MDMin: 66 12:28:24 -985.163981 0.0294 MDMin: 67 12:28:25 -985.163989 0.0247 MDMin: 68 12:28:25 -985.163996 0.0248 MDMin: 69 12:28:26 -985.164003 0.0250 MDMin: 70 12:28:26 -985.164008 0.0251 MDMin: 71 12:28:26 -985.164014 0.0252 MDMin: 72 12:28:27 -985.164020 0.0252 MDMin: 73 12:28:27 -985.164025 0.0252 MDMin: 74 12:28:28 -985.164029 0.0251 MDMin: 75 12:28:28 -985.164033 0.0251 MDMin: 76 12:28:29 -985.164037 0.0250 MDMin: 77 12:28:30 -985.164041 0.0249 MDMin: 78 12:28:30 -985.164044 0.0248 MDMin: 79 12:28:30 -985.164047 0.0247 MDMin: 80 12:28:30 -985.164050 0.0246 MDMin: 81 12:28:30 -985.164053 0.0245 MDMin: 82 12:28:31 -985.164055 0.0355 MDMin: 83 12:28:31 -985.164058 0.0432 MDMin: 84 12:28:32 -985.164060 0.0530 MDMin: 85 12:28:32 -985.164063 0.1893 MDMin: 86 12:28:33 -985.164065 0.6361 MDMin: 87 12:28:33 -985.164066 1.7767 MDMin: 88 12:28:33 -985.164067 3.0431 MDMin: 89 12:28:34 -985.164069 3.4053 MDMin: 90 12:28:34 -985.164069 1.5601 MDMin: 91 12:28:34 -985.164070 0.2964 MDMin: 92 12:28:35 -985.164071 0.2526 MDMin: 93 12:28:36 -985.164073 0.2299 MDMin: 94 12:28:36 -985.164073 0.0972 MDMin: 95 12:28:36 -985.164074 0.0608 MDMin: 96 12:28:37 -985.164076 0.0706 MDMin: 97 12:28:37 -985.164077 0.0581 MDMin: 98 12:28:38 -985.164077 0.0267 MDMin: 99 12:28:38 -985.164078 0.0288 MDMin: 100 12:28:39 -985.164079 0.0967 MDMin: 101 12:28:39 -985.164080 0.3286 MDMin: 102 12:28:40 -985.164081 1.0189 MDMin: 103 12:28:40 -985.164081 1.9750 MDMin: 104 12:28:41 -985.164082 3.0099 MDMin: 105 12:28:41 -985.164082 2.9268 MDMin: 106 12:28:42 -985.164083 0.4848 MDMin: 107 12:28:42 -985.164083 0.2166 MDMin: 108 12:28:43 -985.164083 0.3181 MDMin: 109 12:28:43 -985.164083 0.1507 MDMin: 110 12:28:43 -985.164084 0.0664 MDMin: 111 12:28:44 -985.164084 0.0633 MDMin: 112 12:28:45 -985.164084 0.0569 MDMin: 113 12:28:45 -985.164085 0.1448 MDMin: 114 12:28:46 -985.164085 0.4775 MDMin: 115 12:28:46 -985.164085 1.4960 MDMin: 116 12:28:46 -985.164085 2.7844 MDMin: 117 12:28:47 -985.164086 3.4972 MDMin: 118 12:28:47 -985.164086 2.0834 MDMin: 119 12:28:47 -985.164086 0.3204 MDMin: 120 12:28:47 -985.164086 0.2070 MDMin: 121 12:28:47 -985.164087 0.2424 MDMin: 122 12:28:47 -985.164087 0.1516 MDMin: 123 12:28:47 -985.164087 0.0918 MDMin: 124 12:28:47 -985.164088 0.0549 MDMin: 125 12:28:47 -985.164088 0.0414 MDMin: 126 12:28:47 -985.164088 0.0298 MDMin: 127 12:28:47 -985.164088 0.0233 MDMin: 128 12:28:48 -985.164089 0.0233 MDMin: 129 12:28:48 -985.164089 0.0239 MDMin: 130 12:28:48 -985.164089 0.0242 MDMin: 131 12:28:48 -985.164089 0.0244 MDMin: 132 12:28:48 -985.164090 0.0244 MDMin: 133 12:28:48 -985.164090 0.0244 MDMin: 134 12:28:48 -985.164090 0.0244 MDMin: 135 12:28:48 -985.164090 0.0777 MDMin: 136 12:28:49 -985.164091 0.2635 MDMin: 137 12:28:49 -985.164091 0.8194 MDMin: 138 12:28:49 -985.164091 1.5942 MDMin: 139 12:28:49 -985.164091 2.5415 MDMin: 140 12:28:49 -985.164091 2.7834 MDMin: 141 12:28:49 -985.164091 0.9594 MDMin: 142 12:28:49 -985.164091 0.2112 MDMin: 143 12:28:49 -985.164091 0.3652 MDMin: 144 12:28:50 -985.164091 1.0724 MDMin: 145 12:28:50 -985.164091 2.2711 MDMin: 146 12:28:50 -985.164091 3.2359 MDMin: 147 12:28:50 -985.164091 2.6197 MDMin: 148 12:28:51 -985.164091 1.1495 MDMin: 149 12:28:51 -985.164091 0.5120 MDMin: 150 12:28:52 -985.164092 0.1978 MDMin: 151 12:28:52 -985.164092 0.1364 MDMin: 152 12:28:52 -985.164092 0.1665 MDMin: 153 12:28:53 -985.164092 0.0967 MDMin: 154 12:28:53 -985.164092 0.0485 MDMin: 155 12:28:54 -985.164092 0.0484 MDMin: 156 12:28:54 -985.164092 0.0499 MDMin: 157 12:28:55 -985.164092 0.0241 MDMin: 158 12:28:55 -985.164092 0.0226 MDMin: 159 12:28:55 -985.164092 0.0236 MDMin: 160 12:28:55 -985.164093 0.0240 MDMin: 161 12:28:55 -985.164093 0.0241 MDMin: 162 12:28:56 -985.164093 0.0241 MDMin: 163 12:28:56 -985.164093 0.0241 MDMin: 164 12:28:57 -985.164093 0.0241 MDMin: 165 12:28:57 -985.164093 0.0240 MDMin: 166 12:28:58 -985.164093 0.0275 MDMin: 167 12:28:58 -985.164093 0.1095 MDMin: 168 12:28:59 -985.164093 0.3740 MDMin: 169 12:28:59 -985.164093 1.0880 MDMin: 170 12:28:59 -985.164093 2.0537 MDMin: 171 12:28:59 -985.164094 3.0206 MDMin: 172 12:29:00 -985.164094 2.7624 MDMin: 173 12:29:01 -985.164094 0.6250 MDMin: 174 12:29:02 -985.164094 0.7856 MDMin: 175 12:29:03 -985.164093 1.8844 MDMin: 176 12:29:03 -985.164093 2.9684 MDMin: 177 12:29:04 -985.164093 2.9072 MDMin: 178 12:29:04 -985.164093 1.2320 MDMin: 179 12:29:06 -985.164093 0.2228 MDMin: 180 12:29:06 -985.164093 0.2710 MDMin: 181 12:29:07 -985.164093 0.2273 MDMin: 182 12:29:08 -985.164094 0.0866 MDMin: 183 12:29:08 -985.164094 0.0580 MDMin: 184 12:29:08 -985.164094 0.0628 MDMin: 185 12:29:08 -985.164094 0.0486 MDMin: 186 12:29:08 -985.164094 0.0216 MDMin: 187 12:29:09 -985.164094 0.0238 MDMin: 188 12:29:09 -985.164094 0.0238 MDMin: 189 12:29:09 -985.164094 0.0234 MDMin: 190 12:29:09 -985.164094 0.0236 MDMin: 191 12:29:10 -985.164094 0.0238 MDMin: 192 12:29:10 -985.164094 0.0238 MDMin: 193 12:29:11 -985.164094 0.0237 MDMin: 194 12:29:11 -985.164094 0.0237 MDMin: 195 12:29:11 -985.164094 0.0251 MDMin: 196 12:29:12 -985.164094 0.0540 MDMin: 197 12:29:12 -985.164094 0.1368 MDMin: 198 12:29:13 -985.164094 0.6038 MDMin: 199 12:29:13 -985.164094 1.3895 MDMin: 200 12:29:14 -985.164094 2.5513 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 984.268691 Iterations: 19 Function evaluations: 38 Formation Energy: 3.7066505458625443 Migration Energy: 7.38758625250091 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:29:16 -2355.419151 6.2530 MDMin: 1 12:29:17 -2355.440804 2.7051 MDMin: 2 12:29:17 -2355.469451 3.0779 MDMin: 3 12:29:18 -2355.482001 2.5470 MDMin: 4 12:29:18 -2355.489747 4.3737 MDMin: 5 12:29:18 -2355.494901 3.7158 MDMin: 6 12:29:19 -2355.498776 1.4286 MDMin: 7 12:29:20 -2355.501105 0.7377 MDMin: 8 12:29:20 -2355.505964 1.4274 MDMin: 9 12:29:21 -2355.508753 1.0872 MDMin: 10 12:29:21 -2355.510675 0.2991 MDMin: 11 12:29:22 -2355.512590 0.1768 MDMin: 12 12:29:22 -2355.514709 0.1427 MDMin: 13 12:29:22 -2355.516206 0.1187 MDMin: 14 12:29:22 -2355.517253 0.0905 MDMin: 15 12:29:22 -2355.518503 0.0854 MDMin: 16 12:29:22 -2355.519766 0.0944 MDMin: 17 12:29:22 -2355.520585 0.0907 MDMin: 18 12:29:22 -2355.521195 0.0739 MDMin: 19 12:29:23 -2355.522013 0.0746 MDMin: 20 12:29:23 -2355.522805 0.1054 MDMin: 21 12:29:24 -2355.523272 0.0815 MDMin: 22 12:29:24 -2355.523632 0.2507 MDMin: 23 12:29:25 -2355.524116 1.3975 MDMin: 24 12:29:26 -2355.524474 4.6946 MDMin: 25 12:29:27 -2355.524761 5.3716 MDMin: 26 12:29:27 -2355.524935 1.0630 MDMin: 27 12:29:27 -2355.525099 0.3324 MDMin: 28 12:29:27 -2355.525440 0.4078 MDMin: 29 12:29:27 -2355.525710 0.5313 MDMin: 30 12:29:27 -2355.525883 0.3613 MDMin: 31 12:29:28 -2355.526029 0.1560 MDMin: 32 12:29:28 -2355.526222 0.4057 MDMin: 33 12:29:29 -2355.526384 2.2194 MDMin: 34 12:29:30 -2355.526519 5.5179 MDMin: 35 12:29:30 -2355.526620 6.2941 MDMin: 36 12:29:31 -2355.526686 2.8544 MDMin: 37 12:29:32 -2355.526749 0.7690 MDMin: 38 12:29:32 -2355.526829 0.9739 MDMin: 39 12:29:33 -2355.526915 1.0666 MDMin: 40 12:29:34 -2355.526986 1.8982 MDMin: 41 12:29:34 -2355.527042 2.7324 MDMin: 42 12:29:35 -2355.527093 2.5896 MDMin: 43 12:29:36 -2355.527134 0.7082 MDMin: 44 12:29:36 -2355.527174 0.1889 MDMin: 45 12:29:37 -2355.527243 0.1949 MDMin: 46 12:29:37 -2355.527305 0.2162 MDMin: 47 12:29:38 -2355.527348 0.1510 MDMin: 48 12:29:39 -2355.527390 0.0827 MDMin: 49 12:29:40 -2355.527444 0.0746 MDMin: 50 12:29:41 -2355.527490 0.0806 MDMin: 51 12:29:41 -2355.527521 0.0410 MDMin: 52 12:29:41 -2355.527555 0.0346 MDMin: 53 12:29:41 -2355.527598 0.0470 MDMin: 54 12:29:41 -2355.527631 0.0725 MDMin: 55 12:29:42 -2355.527654 0.2525 MDMin: 56 12:29:42 -2355.527680 0.8028 MDMin: 57 12:29:42 -2355.527701 1.8354 MDMin: 58 12:29:43 -2355.527720 2.6435 MDMin: 59 12:29:43 -2355.527733 2.2556 MDMin: 60 12:29:44 -2355.527745 1.8120 MDMin: 61 12:29:44 -2355.527760 1.9939 MDMin: 62 12:29:45 -2355.527775 2.2926 MDMin: 63 12:29:46 -2355.527788 1.8943 MDMin: 64 12:29:47 -2355.527801 1.6089 MDMin: 65 12:29:47 -2355.527813 0.6225 MDMin: 66 12:29:48 -2355.527822 0.2638 MDMin: 67 12:29:49 -2355.527842 0.4357 MDMin: 68 12:29:50 -2355.527850 0.1327 MDMin: 69 12:29:50 -2355.527865 0.1969 MDMin: 70 12:29:51 -2355.527872 0.0534 MDMin: 71 12:29:51 -2355.527887 0.0633 MDMin: 72 12:29:52 -2355.527895 0.0352 MDMin: 73 12:29:53 -2355.527903 0.0236 MDMin: 74 12:29:54 -2355.527913 0.0265 MDMin: 75 12:29:54 -2355.527922 0.0245 MDMin: 76 12:29:56 -2355.527928 0.0247 MDMin: 77 12:29:57 -2355.527933 0.0248 MDMin: 78 12:29:58 -2355.527941 0.0248 MDMin: 79 12:29:58 -2355.527948 0.0248 MDMin: 80 12:29:58 -2355.527952 0.0247 MDMin: 81 12:29:59 -2355.527956 0.0247 MDMin: 82 12:30:00 -2355.527962 0.0246 MDMin: 83 12:30:01 -2355.527968 0.0244 MDMin: 84 12:30:02 -2355.527972 0.0244 MDMin: 85 12:30:02 -2355.527974 0.0243 MDMin: 86 12:30:02 -2355.527979 0.0242 MDMin: 87 12:30:02 -2355.527984 0.0240 MDMin: 88 12:30:02 -2355.527986 0.0381 MDMin: 89 12:30:03 -2355.527988 0.0414 MDMin: 90 12:30:03 -2355.527992 0.0465 MDMin: 91 12:30:04 -2355.527996 0.1366 MDMin: 92 12:30:04 -2355.527998 0.5174 MDMin: 93 12:30:04 -2355.528000 1.7463 MDMin: 94 12:30:04 -2355.528002 3.2759 MDMin: 95 12:30:04 -2355.528003 3.8893 MDMin: 96 12:30:05 -2355.528004 1.6777 MDMin: 97 12:30:05 -2355.528005 0.3379 MDMin: 98 12:30:06 -2355.528007 0.3517 MDMin: 99 12:30:06 -2355.528008 0.2603 MDMin: 100 12:30:07 -2355.528009 0.0818 MDMin: 101 12:30:07 -2355.528011 0.0684 MDMin: 102 12:30:08 -2355.528012 0.0845 MDMin: 103 12:30:09 -2355.528013 0.0478 MDMin: 104 12:30:09 -2355.528014 0.0267 MDMin: 105 12:30:10 -2355.528016 0.0280 MDMin: 106 12:30:10 -2355.528017 0.0297 MDMin: 107 12:30:10 -2355.528018 0.0399 MDMin: 108 12:30:10 -2355.528019 0.1333 MDMin: 109 12:30:11 -2355.528020 0.6609 MDMin: 110 12:30:11 -2355.528020 1.5190 MDMin: 111 12:30:11 -2355.528021 2.7782 MDMin: 112 12:30:12 -2355.528022 3.4229 MDMin: 113 12:30:13 -2355.528022 1.5038 MDMin: 114 12:30:13 -2355.528022 0.2839 MDMin: 115 12:30:14 -2355.528022 0.1864 MDMin: 116 12:30:14 -2355.528023 0.1967 MDMin: 117 12:30:15 -2355.528023 0.1642 MDMin: 118 12:30:15 -2355.528024 0.0750 MDMin: 119 12:30:15 -2355.528024 0.0601 MDMin: 120 12:30:16 -2355.528025 0.0452 MDMin: 121 12:30:16 -2355.528025 0.0390 MDMin: 122 12:30:17 -2355.528025 0.0444 MDMin: 123 12:30:17 -2355.528026 0.1042 MDMin: 124 12:30:18 -2355.528026 0.3905 MDMin: 125 12:30:19 -2355.528027 1.3606 MDMin: 126 12:30:19 -2355.528027 2.6115 MDMin: 127 12:30:20 -2355.528027 3.4162 MDMin: 128 12:30:21 -2355.528028 2.2662 MDMin: 129 12:30:22 -2355.528028 0.3183 MDMin: 130 12:30:22 -2355.528028 0.1782 MDMin: 131 12:30:22 -2355.528028 0.2577 MDMin: 132 12:30:22 -2355.528029 0.1538 MDMin: 133 12:30:22 -2355.528029 0.0715 MDMin: 134 12:30:22 -2355.528029 0.0513 MDMin: 135 12:30:22 -2355.528030 0.0445 MDMin: 136 12:30:23 -2355.528030 0.0244 MDMin: 137 12:30:23 -2355.528030 0.0219 MDMin: 138 12:30:23 -2355.528030 0.0231 MDMin: 139 12:30:24 -2355.528031 0.0237 MDMin: 140 12:30:24 -2355.528031 0.0240 MDMin: 141 12:30:24 -2355.528031 0.0242 MDMin: 142 12:30:25 -2355.528032 0.0243 MDMin: 143 12:30:25 -2355.528032 0.0243 MDMin: 144 12:30:26 -2355.528032 0.0242 MDMin: 145 12:30:26 -2355.528032 0.0583 MDMin: 146 12:30:27 -2355.528032 0.2083 MDMin: 147 12:30:27 -2355.528033 0.7504 MDMin: 148 12:30:28 -2355.528033 1.5452 MDMin: 149 12:30:29 -2355.528033 2.5745 MDMin: 150 12:30:29 -2355.528033 2.9475 MDMin: 151 12:30:30 -2355.528033 1.0789 MDMin: 152 12:30:30 -2355.528033 0.4593 MDMin: 153 12:30:30 -2355.528033 0.8331 MDMin: 154 12:30:31 -2355.528033 1.9029 MDMin: 155 12:30:31 -2355.528033 2.9444 MDMin: 156 12:30:32 -2355.528033 2.8403 MDMin: 157 12:30:32 -2355.528033 1.2108 MDMin: 158 12:30:33 -2355.528033 0.2204 MDMin: 159 12:30:34 -2355.528034 0.2663 MDMin: 160 12:30:35 -2355.528034 0.2245 MDMin: 161 12:30:35 -2355.528034 0.0803 MDMin: 162 12:30:35 -2355.528034 0.0551 MDMin: 163 12:30:36 -2355.528034 0.0644 MDMin: 164 12:30:37 -2355.528034 0.0462 MDMin: 165 12:30:37 -2355.528034 0.0208 MDMin: 166 12:30:37 -2355.528034 0.0227 MDMin: 167 12:30:38 -2355.528034 0.0233 MDMin: 168 12:30:39 -2355.528034 0.0236 MDMin: 169 12:30:40 -2355.528035 0.0238 MDMin: 170 12:30:40 -2355.528035 0.0240 MDMin: 171 12:30:41 -2355.528035 0.0240 MDMin: 172 12:30:42 -2355.528035 0.0239 MDMin: 173 12:30:42 -2355.528035 0.0253 MDMin: 174 12:30:43 -2355.528035 0.0467 MDMin: 175 12:30:44 -2355.528035 0.1155 MDMin: 176 12:30:45 -2355.528035 0.6606 MDMin: 177 12:30:45 -2355.528036 1.5590 MDMin: 178 12:30:45 -2355.528036 2.8262 MDMin: 179 12:30:46 -2355.528036 3.3499 MDMin: 180 12:30:47 -2355.528036 1.2462 MDMin: 181 12:30:47 -2355.528036 0.8759 MDMin: 182 12:30:47 -2355.528036 1.2448 MDMin: 183 12:30:48 -2355.528036 1.9836 MDMin: 184 12:30:48 -2355.528036 2.4255 MDMin: 185 12:30:48 -2355.528036 1.5579 MDMin: 186 12:30:48 -2355.528036 0.3881 MDMin: 187 12:30:49 -2355.528036 0.1882 MDMin: 188 12:30:50 -2355.528036 0.2482 MDMin: 189 12:30:50 -2355.528036 0.1821 MDMin: 190 12:30:51 -2355.528036 0.0779 MDMin: 191 12:30:52 -2355.528036 0.0633 MDMin: 192 12:30:53 -2355.528036 0.0403 MDMin: 193 12:30:53 -2355.528036 0.0323 MDMin: 194 12:30:54 -2355.528036 0.0237 MDMin: 195 12:30:54 -2355.528036 0.0240 MDMin: 196 12:30:55 -2355.528036 0.0240 MDMin: 197 12:30:55 -2355.528036 0.0240 MDMin: 198 12:30:56 -2355.528036 0.0240 MDMin: 199 12:30:57 -2355.528036 0.0239 MDMin: 200 12:30:57 -2355.528036 0.0304 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2354.624586 Iterations: 19 Function evaluations: 38 Formation Energy: 3.70487906434073 Migration Energy: 7.393586382668673 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:30:58 -4614.661955 6.2526 MDMin: 1 12:30:59 -4614.683625 2.7057 MDMin: 2 12:30:59 -4614.712280 3.0792 MDMin: 3 12:30:59 -4614.724858 2.5490 MDMin: 4 12:30:59 -4614.732645 4.3725 MDMin: 5 12:30:59 -4614.737835 3.7163 MDMin: 6 12:31:00 -4614.741748 1.4475 MDMin: 7 12:31:01 -4614.744097 0.7405 MDMin: 8 12:31:01 -4614.748998 1.4247 MDMin: 9 12:31:02 -4614.751821 1.0859 MDMin: 10 12:31:03 -4614.753772 0.2991 MDMin: 11 12:31:04 -4614.755716 0.1796 MDMin: 12 12:31:04 -4614.757867 0.1449 MDMin: 13 12:31:05 -4614.759392 0.1197 MDMin: 14 12:31:06 -4614.760462 0.0909 MDMin: 15 12:31:07 -4614.761732 0.0859 MDMin: 16 12:31:08 -4614.763018 0.0954 MDMin: 17 12:31:09 -4614.763855 0.0909 MDMin: 18 12:31:10 -4614.764481 0.0743 MDMin: 19 12:31:11 -4614.765314 0.0748 MDMin: 20 12:31:11 -4614.766120 0.1047 MDMin: 21 12:31:12 -4614.766601 0.3763 MDMin: 22 12:31:13 -4614.767000 1.4449 MDMin: 23 12:31:14 -4614.767403 4.6731 MDMin: 24 12:31:15 -4614.767737 5.6630 MDMin: 25 12:31:16 -4614.767940 2.3954 MDMin: 26 12:31:17 -4614.768176 1.0351 MDMin: 27 12:31:17 -4614.768353 0.3769 MDMin: 28 12:31:18 -4614.768776 0.5765 MDMin: 29 12:31:18 -4614.769005 0.4578 MDMin: 30 12:31:19 -4614.769195 0.2303 MDMin: 31 12:31:20 -4614.769390 0.1327 MDMin: 32 12:31:21 -4614.769581 0.1326 MDMin: 33 12:31:21 -4614.769739 0.3084 MDMin: 34 12:31:22 -4614.769881 1.5154 MDMin: 35 12:31:22 -4614.770015 5.1202 MDMin: 36 12:31:22 -4614.770127 8.0544 MDMin: 37 12:31:23 -4614.770204 3.3238 MDMin: 38 12:31:24 -4614.770259 0.9246 MDMin: 39 12:31:25 -4614.770342 1.0095 MDMin: 40 12:31:25 -4614.770417 0.7925 MDMin: 41 12:31:25 -4614.770481 0.4101 MDMin: 42 12:31:25 -4614.770540 0.2327 MDMin: 43 12:31:25 -4614.770611 0.1676 MDMin: 44 12:31:25 -4614.770678 0.1955 MDMin: 45 12:31:25 -4614.770729 0.1243 MDMin: 46 12:31:26 -4614.770780 0.4050 MDMin: 47 12:31:27 -4614.770834 1.5649 MDMin: 48 12:31:27 -4614.770883 3.0598 MDMin: 49 12:31:28 -4614.770919 3.8884 MDMin: 50 12:31:29 -4614.770948 2.1470 MDMin: 51 12:31:30 -4614.770974 0.4552 MDMin: 52 12:31:31 -4614.771002 0.2169 MDMin: 53 12:31:31 -4614.771051 0.2562 MDMin: 54 12:31:33 -4614.771084 0.1466 MDMin: 55 12:31:33 -4614.771112 0.0892 MDMin: 56 12:31:33 -4614.771146 0.0795 MDMin: 57 12:31:34 -4614.771179 0.0693 MDMin: 58 12:31:34 -4614.771203 0.0473 MDMin: 59 12:31:34 -4614.771226 0.0336 MDMin: 60 12:31:35 -4614.771256 0.0329 MDMin: 61 12:31:35 -4614.771282 0.0331 MDMin: 62 12:31:36 -4614.771300 0.0317 MDMin: 63 12:31:37 -4614.771318 0.0311 MDMin: 64 12:31:37 -4614.771341 0.0304 MDMin: 65 12:31:37 -4614.771362 0.0298 MDMin: 66 12:31:37 -4614.771377 0.0293 MDMin: 67 12:31:38 -4614.771389 0.0288 MDMin: 68 12:31:38 -4614.771408 0.0282 MDMin: 69 12:31:39 -4614.771425 0.0380 MDMin: 70 12:31:39 -4614.771437 0.0439 MDMin: 71 12:31:40 -4614.771447 0.0460 MDMin: 72 12:31:41 -4614.771461 0.0492 MDMin: 73 12:31:41 -4614.771475 0.1156 MDMin: 74 12:31:42 -4614.771484 0.4827 MDMin: 75 12:31:43 -4614.771493 1.8098 MDMin: 76 12:31:44 -4614.771501 3.5532 MDMin: 77 12:31:45 -4614.771508 4.3032 MDMin: 78 12:31:46 -4614.771512 1.7849 MDMin: 79 12:31:47 -4614.771517 0.4516 MDMin: 80 12:31:48 -4614.771525 0.4143 MDMin: 81 12:31:49 -4614.771531 0.2698 MDMin: 82 12:31:50 -4614.771535 0.0955 MDMin: 83 12:31:50 -4614.771542 0.0960 MDMin: 84 12:31:51 -4614.771549 0.1014 MDMin: 85 12:31:51 -4614.771554 0.0473 MDMin: 86 12:31:51 -4614.771558 0.0320 MDMin: 87 12:31:52 -4614.771565 0.0329 MDMin: 88 12:31:53 -4614.771571 0.0323 MDMin: 89 12:31:55 -4614.771574 0.0249 MDMin: 90 12:31:56 -4614.771578 0.0254 MDMin: 91 12:31:57 -4614.771584 0.0258 MDMin: 92 12:31:58 -4614.771589 0.0259 MDMin: 93 12:31:59 -4614.771592 0.0259 MDMin: 94 12:31:59 -4614.771595 0.0259 MDMin: 95 12:32:00 -4614.771599 0.0258 MDMin: 96 12:32:01 -4614.771604 0.0256 MDMin: 97 12:32:01 -4614.771606 0.0256 MDMin: 98 12:32:02 -4614.771608 0.0255 MDMin: 99 12:32:02 -4614.771612 0.0253 MDMin: 100 12:32:03 -4614.771617 0.0251 MDMin: 101 12:32:03 -4614.771619 0.0284 MDMin: 102 12:32:04 -4614.771620 0.0362 MDMin: 103 12:32:05 -4614.771623 0.0460 MDMin: 104 12:32:05 -4614.771627 0.0535 MDMin: 105 12:32:05 -4614.771630 0.2479 MDMin: 106 12:32:06 -4614.771631 0.7613 MDMin: 107 12:32:06 -4614.771633 2.1737 MDMin: 108 12:32:07 -4614.771634 3.7732 MDMin: 109 12:32:07 -4614.771635 3.9134 MDMin: 110 12:32:08 -4614.771636 1.2794 MDMin: 111 12:32:08 -4614.771637 0.3539 MDMin: 112 12:32:09 -4614.771639 0.4750 MDMin: 113 12:32:09 -4614.771640 0.2729 MDMin: 114 12:32:09 -4614.771640 0.1001 MDMin: 115 12:32:09 -4614.771642 0.1001 MDMin: 116 12:32:09 -4614.771643 0.0831 MDMin: 117 12:32:10 -4614.771644 0.0397 MDMin: 118 12:32:10 -4614.771645 0.0289 MDMin: 119 12:32:11 -4614.771646 0.0324 MDMin: 120 12:32:11 -4614.771647 0.0247 MDMin: 121 12:32:12 -4614.771647 0.0251 MDMin: 122 12:32:13 -4614.771648 0.0256 MDMin: 123 12:32:13 -4614.771650 0.0259 MDMin: 124 12:32:14 -4614.771650 0.0259 MDMin: 125 12:32:14 -4614.771651 0.0258 MDMin: 126 12:32:15 -4614.771652 0.0257 MDMin: 127 12:32:16 -4614.771653 0.0255 MDMin: 128 12:32:16 -4614.771654 0.0254 MDMin: 129 12:32:17 -4614.771654 0.0253 MDMin: 130 12:32:18 -4614.771655 0.0251 MDMin: 131 12:32:19 -4614.771656 0.0362 MDMin: 132 12:32:19 -4614.771657 0.1341 MDMin: 133 12:32:20 -4614.771657 0.4327 MDMin: 134 12:32:21 -4614.771657 1.3995 MDMin: 135 12:32:21 -4614.771658 2.7503 MDMin: 136 12:32:22 -4614.771658 3.8685 MDMin: 137 12:32:22 -4614.771658 2.7791 MDMin: 138 12:32:23 -4614.771658 0.4328 MDMin: 139 12:32:24 -4614.771658 0.3400 MDMin: 140 12:32:25 -4614.771658 1.0772 MDMin: 141 12:32:26 -4614.771659 2.4727 MDMin: 142 12:32:27 -4614.771659 3.6593 MDMin: 143 12:32:27 -4614.771659 2.9291 MDMin: 144 12:32:28 -4614.771659 0.8144 MDMin: 145 12:32:29 -4614.771659 0.3296 MDMin: 146 12:32:29 -4614.771659 0.3564 MDMin: 147 12:32:30 -4614.771659 0.2197 MDMin: 148 12:32:31 -4614.771660 0.1198 MDMin: 149 12:32:32 -4614.771660 0.0870 MDMin: 150 12:32:32 -4614.771660 0.0562 MDMin: 151 12:32:33 -4614.771660 0.0448 MDMin: 152 12:32:33 -4614.771660 0.0334 MDMin: 153 12:32:33 -4614.771661 0.0245 MDMin: 154 12:32:35 -4614.771661 0.0242 MDMin: 155 12:32:35 -4614.771661 0.0246 MDMin: 156 12:32:36 -4614.771661 0.0249 MDMin: 157 12:32:37 -4614.771661 0.0251 MDMin: 158 12:32:38 -4614.771661 0.0251 MDMin: 159 12:32:39 -4614.771662 0.0251 MDMin: 160 12:32:39 -4614.771662 0.0250 MDMin: 161 12:32:39 -4614.771662 0.0249 MDMin: 162 12:32:40 -4614.771662 0.0248 MDMin: 163 12:32:40 -4614.771662 0.0247 MDMin: 164 12:32:41 -4614.771662 0.0246 MDMin: 165 12:32:42 -4614.771663 0.0245 MDMin: 166 12:32:42 -4614.771663 0.0251 MDMin: 167 12:32:43 -4614.771663 0.0378 MDMin: 168 12:32:44 -4614.771663 0.0422 MDMin: 169 12:32:44 -4614.771663 0.0553 MDMin: 170 12:32:45 -4614.771663 0.2212 MDMin: 171 12:32:46 -4614.771664 0.6892 MDMin: 172 12:32:47 -4614.771664 1.8843 MDMin: 173 12:32:47 -4614.771664 3.2615 MDMin: 174 12:32:48 -4614.771664 3.5913 MDMin: 175 12:32:49 -4614.771664 1.6030 MDMin: 176 12:32:50 -4614.771664 0.2919 MDMin: 177 12:32:51 -4614.771664 0.2860 MDMin: 178 12:32:51 -4614.771664 0.2580 MDMin: 179 12:32:52 -4614.771664 0.1115 MDMin: 180 12:32:52 -4614.771664 0.0706 MDMin: 181 12:32:53 -4614.771665 0.0607 MDMin: 182 12:32:53 -4614.771665 0.0557 MDMin: 183 12:32:54 -4614.771665 0.0289 MDMin: 184 12:32:54 -4614.771665 0.0337 MDMin: 185 12:32:55 -4614.771665 0.1535 MDMin: 186 12:32:56 -4614.771665 0.6082 MDMin: 187 12:32:56 -4614.771665 1.3447 MDMin: 188 12:32:57 -4614.771665 2.4537 MDMin: 189 12:32:57 -4614.771665 3.2387 MDMin: 190 12:32:58 -4614.771665 2.2259 MDMin: 191 12:32:58 -4614.771665 0.4890 MDMin: 192 12:32:59 -4614.771665 0.2483 MDMin: 193 12:32:59 -4614.771665 0.3296 MDMin: 194 12:33:00 -4614.771665 0.2115 MDMin: 195 12:33:01 -4614.771665 0.0887 MDMin: 196 12:33:01 -4614.771665 0.0785 MDMin: 197 12:33:02 -4614.771665 0.0434 MDMin: 198 12:33:03 -4614.771665 0.0337 MDMin: 199 12:33:04 -4614.771665 0.0243 MDMin: 200 12:33:05 -4614.771665 0.0243 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4613.860051 Iterations: 17 Function evaluations: 34 Formation Energy: 3.7043105960774483 Migration Energy: 7.401056317075927 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 7.38758625250091, 3.7066505458625443] [4, 7.393586382668673, 3.70487906434073] [5, 7.401056317075927, 3.7043105960774483] [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: [7.38758625250091, 7.393586382668673] Fitting Results: (array([ 7.39796486, -0.2802223 ]), 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: [7.393586382668673, 7.401056317075927] Fitting Results: (array([ 7.40889363, -0.97966353]), 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: [7.38758625250091, 7.393586382668673, 7.401056317075927] Fitting Results: (array([ 7.40265023, -0.42401725]), array([9.59034256e-06]), 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: [3.7066505458625443, 3.70487906434073] 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: [3.70487906434073, 3.7043105960774483] 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: [3.7066505458625443, 3.70487906434073, 3.7043105960774483] Fitting Results: (array([3.70364116, 0.08105134]), array([1.31163435e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.408893625306485, 0.006243391096361073] Vacancy Formation Energy: [3.703714170358592, 7.301462697784089e-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" 7.408893625306485 "source-unit" "eV" "source-std-uncert-value" 0.006243391096361073 } "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" 3.703714170358592 "source-unit" "eV" "source-std-uncert-value" 7.301462697784089e-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" ] } } ]