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 Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 diamond [5.432005241513252] 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 12:23:37 -985.056157 6.2818 MDMin: 1 12:23:37 -985.077808 2.6930 MDMin: 2 12:23:38 -985.106396 3.0081 MDMin: 3 12:23:38 -985.119227 2.5048 MDMin: 4 12:23:38 -985.126818 4.0537 MDMin: 5 12:23:38 -985.131962 3.7828 MDMin: 6 12:23:39 -985.135502 1.1898 MDMin: 7 12:23:39 -985.139026 1.2484 MDMin: 8 12:23:39 -985.142648 1.4402 MDMin: 9 12:23:39 -985.145233 0.9314 MDMin: 10 12:23:40 -985.147122 0.3137 MDMin: 11 12:23:40 -985.148960 0.2016 MDMin: 12 12:23:41 -985.150928 0.1646 MDMin: 13 12:23:41 -985.152389 0.1279 MDMin: 14 12:23:42 -985.153463 0.0921 MDMin: 15 12:23:43 -985.154686 0.0872 MDMin: 16 12:23:43 -985.155928 0.1007 MDMin: 17 12:23:44 -985.156781 0.0935 MDMin: 18 12:23:45 -985.157419 0.0753 MDMin: 19 12:23:45 -985.158209 0.0796 MDMin: 20 12:23:46 -985.158992 0.2548 MDMin: 21 12:23:47 -985.159500 1.1833 MDMin: 22 12:23:47 -985.159955 4.5037 MDMin: 23 12:23:48 -985.160356 7.9953 MDMin: 24 12:23:49 -985.160630 5.0786 MDMin: 25 12:23:49 -985.160841 0.8015 MDMin: 26 12:23:50 -985.161038 0.5664 MDMin: 27 12:23:50 -985.161504 0.6268 MDMin: 28 12:23:51 -985.161755 0.5670 MDMin: 29 12:23:51 -985.161987 0.4026 MDMin: 30 12:23:51 -985.162164 0.1824 MDMin: 31 12:23:51 -985.162341 0.1281 MDMin: 32 12:23:52 -985.162519 0.1153 MDMin: 33 12:23:53 -985.162664 0.1137 MDMin: 34 12:23:53 -985.162785 0.0529 MDMin: 35 12:23:54 -985.162911 0.0612 MDMin: 36 12:23:54 -985.163030 0.0520 MDMin: 37 12:23:55 -985.163123 0.1725 MDMin: 38 12:23:56 -985.163205 0.8007 MDMin: 39 12:23:56 -985.163286 3.2667 MDMin: 40 12:23:56 -985.163356 6.5688 MDMin: 41 12:23:57 -985.163406 6.0712 MDMin: 42 12:23:57 -985.163438 0.9632 MDMin: 43 12:23:58 -985.163467 0.7504 MDMin: 44 12:23:58 -985.163529 0.8840 MDMin: 45 12:23:58 -985.163565 0.5580 MDMin: 46 12:23:59 -985.163604 0.4095 MDMin: 47 12:23:59 -985.163633 0.1676 MDMin: 48 12:23:59 -985.163664 0.1166 MDMin: 49 12:24:00 -985.163698 0.1068 MDMin: 50 12:24:00 -985.163726 0.0842 MDMin: 51 12:24:01 -985.163748 0.0453 MDMin: 52 12:24:02 -985.163773 0.0401 MDMin: 53 12:24:02 -985.163800 0.0377 MDMin: 54 12:24:03 -985.163819 0.0338 MDMin: 55 12:24:04 -985.163834 0.0333 MDMin: 56 12:24:04 -985.163853 0.0326 MDMin: 57 12:24:05 -985.163874 0.0318 MDMin: 58 12:24:06 -985.163888 0.0312 MDMin: 59 12:24:06 -985.163899 0.0308 MDMin: 60 12:24:07 -985.163913 0.0301 MDMin: 61 12:24:07 -985.163929 0.0293 MDMin: 62 12:24:07 -985.163939 0.0288 MDMin: 63 12:24:08 -985.163946 0.0284 MDMin: 64 12:24:08 -985.163957 0.0278 MDMin: 65 12:24:09 -985.163969 0.0271 MDMin: 66 12:24:10 -985.163976 0.0270 MDMin: 67 12:24:11 -985.163981 0.0270 MDMin: 68 12:24:12 -985.163989 0.0269 MDMin: 69 12:24:12 -985.163997 0.0268 MDMin: 70 12:24:13 -985.164003 0.0267 MDMin: 71 12:24:14 -985.164007 0.0266 MDMin: 72 12:24:15 -985.164012 0.0265 MDMin: 73 12:24:15 -985.164018 0.0264 MDMin: 74 12:24:16 -985.164023 0.0263 MDMin: 75 12:24:16 -985.164026 0.0262 MDMin: 76 12:24:17 -985.164029 0.0261 MDMin: 77 12:24:17 -985.164034 0.0260 MDMin: 78 12:24:18 -985.164038 0.0258 MDMin: 79 12:24:18 -985.164040 0.0258 MDMin: 80 12:24:19 -985.164042 0.0257 MDMin: 81 12:24:19 -985.164046 0.0255 MDMin: 82 12:24:20 -985.164049 0.0254 MDMin: 83 12:24:20 -985.164051 0.0253 MDMin: 84 12:24:21 -985.164052 0.0252 MDMin: 85 12:24:23 -985.164055 0.0251 MDMin: 86 12:24:23 -985.164058 0.0249 MDMin: 87 12:24:24 -985.164059 0.0248 MDMin: 88 12:24:24 -985.164060 0.0254 MDMin: 89 12:24:25 -985.164062 0.0451 MDMin: 90 12:24:26 -985.164065 0.0631 MDMin: 91 12:24:26 -985.164066 0.3021 MDMin: 92 12:24:27 -985.164067 1.0001 MDMin: 93 12:24:28 -985.164068 2.0022 MDMin: 94 12:24:28 -985.164069 2.7215 MDMin: 95 12:24:29 -985.164070 2.2542 MDMin: 96 12:24:30 -985.164071 0.4276 MDMin: 97 12:24:30 -985.164071 0.2217 MDMin: 98 12:24:32 -985.164073 0.2820 MDMin: 99 12:24:33 -985.164073 0.1296 MDMin: 100 12:24:34 -985.164074 0.1033 MDMin: 101 12:24:34 -985.164075 0.0579 MDMin: 102 12:24:35 -985.164075 0.0366 MDMin: 103 12:24:36 -985.164076 0.0285 MDMin: 104 12:24:37 -985.164077 0.0302 MDMin: 105 12:24:37 -985.164078 0.0230 MDMin: 106 12:24:38 -985.164078 0.0236 MDMin: 107 12:24:39 -985.164079 0.0413 MDMin: 108 12:24:39 -985.164079 0.0514 MDMin: 109 12:24:40 -985.164080 0.1717 MDMin: 110 12:24:41 -985.164081 0.6528 MDMin: 111 12:24:42 -985.164081 1.4802 MDMin: 112 12:24:43 -985.164081 2.4445 MDMin: 113 12:24:43 -985.164082 2.7041 MDMin: 114 12:24:44 -985.164082 1.1602 MDMin: 115 12:24:44 -985.164082 0.3060 MDMin: 116 12:24:45 -985.164082 0.1703 MDMin: 117 12:24:45 -985.164083 0.1345 MDMin: 118 12:24:46 -985.164083 0.1365 MDMin: 119 12:24:46 -985.164084 0.0894 MDMin: 120 12:24:47 -985.164084 0.0504 MDMin: 121 12:24:47 -985.164084 0.0341 MDMin: 122 12:24:48 -985.164085 0.0329 MDMin: 123 12:24:48 -985.164085 0.0617 MDMin: 124 12:24:49 -985.164085 0.2281 MDMin: 125 12:24:50 -985.164085 0.6724 MDMin: 126 12:24:51 -985.164086 1.3117 MDMin: 127 12:24:52 -985.164086 1.9808 MDMin: 128 12:24:53 -985.164086 2.1620 MDMin: 129 12:24:54 -985.164086 1.2381 MDMin: 130 12:24:54 -985.164086 0.6940 MDMin: 131 12:24:55 -985.164086 0.8472 MDMin: 132 12:24:56 -985.164086 1.5300 MDMin: 133 12:24:56 -985.164086 2.2073 MDMin: 134 12:24:57 -985.164087 2.2498 MDMin: 135 12:24:57 -985.164087 1.3551 MDMin: 136 12:24:58 -985.164087 0.2394 MDMin: 137 12:24:58 -985.164087 0.1615 MDMin: 138 12:24:59 -985.164087 0.1744 MDMin: 139 12:25:00 -985.164087 0.1190 MDMin: 140 12:25:00 -985.164087 0.0852 MDMin: 141 12:25:01 -985.164087 0.0468 MDMin: 142 12:25:01 -985.164088 0.0321 MDMin: 143 12:25:02 -985.164088 0.0258 MDMin: 144 12:25:03 -985.164088 0.0266 MDMin: 145 12:25:04 -985.164088 0.0560 MDMin: 146 12:25:05 -985.164088 0.2225 MDMin: 147 12:25:05 -985.164088 0.6916 MDMin: 148 12:25:06 -985.164088 1.3910 MDMin: 149 12:25:07 -985.164088 1.9788 MDMin: 150 12:25:07 -985.164088 1.6163 MDMin: 151 12:25:08 -985.164089 1.5286 MDMin: 152 12:25:09 -985.164089 0.8545 MDMin: 153 12:25:09 -985.164089 0.5125 MDMin: 154 12:25:10 -985.164089 0.6672 MDMin: 155 12:25:11 -985.164089 0.6491 MDMin: 156 12:25:12 -985.164089 0.1236 MDMin: 157 12:25:12 -985.164089 0.0731 MDMin: 158 12:25:14 -985.164089 0.1152 MDMin: 159 12:25:15 -985.164089 0.0823 MDMin: 160 12:25:16 -985.164089 0.2228 MDMin: 161 12:25:17 -985.164089 0.8431 MDMin: 162 12:25:18 -985.164089 1.7304 MDMin: 163 12:25:18 -985.164089 2.7080 MDMin: 164 12:25:19 -985.164089 2.7703 MDMin: 165 12:25:20 -985.164089 0.8220 MDMin: 166 12:25:20 -985.164089 0.7938 MDMin: 167 12:25:20 -985.164089 1.2415 MDMin: 168 12:25:21 -985.164089 2.0195 MDMin: 169 12:25:21 -985.164090 2.4919 MDMin: 170 12:25:22 -985.164090 1.6453 MDMin: 171 12:25:23 -985.164090 0.5316 MDMin: 172 12:25:23 -985.164090 0.1760 MDMin: 173 12:25:24 -985.164090 0.2033 MDMin: 174 12:25:24 -985.164090 0.1644 MDMin: 175 12:25:25 -985.164090 0.0784 MDMin: 176 12:25:26 -985.164090 0.0562 MDMin: 177 12:25:26 -985.164090 0.0497 MDMin: 178 12:25:27 -985.164090 0.0352 MDMin: 179 12:25:28 -985.164090 0.0234 MDMin: 180 12:25:29 -985.164090 0.0236 MDMin: 181 12:25:30 -985.164090 0.0237 MDMin: 182 12:25:31 -985.164090 0.0300 MDMin: 183 12:25:32 -985.164090 0.0380 MDMin: 184 12:25:33 -985.164090 0.0650 MDMin: 185 12:25:34 -985.164090 0.3302 MDMin: 186 12:25:34 -985.164090 0.9933 MDMin: 187 12:25:35 -985.164090 1.9311 MDMin: 188 12:25:35 -985.164090 2.3590 MDMin: 189 12:25:36 -985.164090 1.1481 MDMin: 190 12:25:37 -985.164090 0.6983 MDMin: 191 12:25:37 -985.164090 0.6531 MDMin: 192 12:25:38 -985.164090 0.5537 MDMin: 193 12:25:39 -985.164090 0.5137 MDMin: 194 12:25:39 -985.164090 0.3153 MDMin: 195 12:25:40 -985.164090 0.7859 MDMin: 196 12:25:41 -985.164090 1.5008 MDMin: 197 12:25:42 -985.164090 2.0808 MDMin: 198 12:25:43 -985.164090 2.0528 MDMin: 199 12:25:44 -985.164090 1.1515 MDMin: 200 12:25:45 -985.164090 0.1910 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 984.256622 Iterations: 18 Function evaluations: 36 Formation Energy: 3.706650537243263 Migration Energy: 7.399650802621522 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:52 -2355.419141 6.2530 MDMin: 1 12:25:53 -2355.440794 2.7051 MDMin: 2 12:25:54 -2355.469441 3.0779 MDMin: 3 12:25:56 -2355.481991 2.5470 MDMin: 4 12:25:57 -2355.489737 4.3737 MDMin: 5 12:25:58 -2355.494891 3.7158 MDMin: 6 12:25:59 -2355.498766 1.4286 MDMin: 7 12:26:00 -2355.501095 0.7377 MDMin: 8 12:26:01 -2355.505954 1.4274 MDMin: 9 12:26:03 -2355.508742 1.0872 MDMin: 10 12:26:05 -2355.510665 0.2991 MDMin: 11 12:26:06 -2355.512580 0.1768 MDMin: 12 12:26:07 -2355.514698 0.1427 MDMin: 13 12:26:08 -2355.516196 0.1187 MDMin: 14 12:26:09 -2355.517243 0.0905 MDMin: 15 12:26:10 -2355.518493 0.0854 MDMin: 16 12:26:11 -2355.519756 0.0944 MDMin: 17 12:26:13 -2355.520574 0.0907 MDMin: 18 12:26:14 -2355.521185 0.0739 MDMin: 19 12:26:15 -2355.522003 0.0746 MDMin: 20 12:26:16 -2355.522795 0.1053 MDMin: 21 12:26:17 -2355.523262 0.1347 MDMin: 22 12:26:18 -2355.523626 0.4784 MDMin: 23 12:26:19 -2355.524060 2.4525 MDMin: 24 12:26:20 -2355.524417 5.8964 MDMin: 25 12:26:21 -2355.524679 6.4669 MDMin: 26 12:26:22 -2355.524858 2.1244 MDMin: 27 12:26:23 -2355.525026 0.4321 MDMin: 28 12:26:24 -2355.525262 0.4803 MDMin: 29 12:26:25 -2355.525540 0.5699 MDMin: 30 12:26:26 -2355.525730 0.4101 MDMin: 31 12:26:27 -2355.525888 0.1744 MDMin: 32 12:26:28 -2355.526086 0.2304 MDMin: 33 12:26:29 -2355.526264 1.3166 MDMin: 34 12:26:31 -2355.526408 3.9012 MDMin: 35 12:26:32 -2355.526523 6.2367 MDMin: 36 12:26:32 -2355.526609 4.3704 MDMin: 37 12:26:33 -2355.526674 0.9914 MDMin: 38 12:26:34 -2355.526753 0.9641 MDMin: 39 12:26:35 -2355.526852 0.9032 MDMin: 40 12:26:36 -2355.526921 0.5159 MDMin: 41 12:26:37 -2355.526983 0.2528 MDMin: 42 12:26:38 -2355.527055 0.1528 MDMin: 43 12:26:39 -2355.527128 0.1749 MDMin: 44 12:26:40 -2355.527187 0.1127 MDMin: 45 12:26:41 -2355.527238 0.0701 MDMin: 46 12:26:42 -2355.527299 0.0653 MDMin: 47 12:26:43 -2355.527357 0.0719 MDMin: 48 12:26:45 -2355.527400 0.0445 MDMin: 49 12:26:46 -2355.527437 0.0362 MDMin: 50 12:26:47 -2355.527484 0.0352 MDMin: 51 12:26:48 -2355.527529 0.0398 MDMin: 52 12:26:49 -2355.527559 0.0337 MDMin: 53 12:26:51 -2355.527586 0.0331 MDMin: 54 12:26:52 -2355.527622 0.0322 MDMin: 55 12:26:54 -2355.527657 0.0314 MDMin: 56 12:26:55 -2355.527679 0.0308 MDMin: 57 12:26:56 -2355.527697 0.0303 MDMin: 58 12:26:57 -2355.527724 0.0375 MDMin: 59 12:26:57 -2355.527751 0.0481 MDMin: 60 12:26:59 -2355.527769 0.0487 MDMin: 61 12:27:00 -2355.527782 0.0565 MDMin: 62 12:27:01 -2355.527800 0.1891 MDMin: 63 12:27:02 -2355.527816 0.8028 MDMin: 64 12:27:03 -2355.527829 2.0656 MDMin: 65 12:27:04 -2355.527839 3.2360 MDMin: 66 12:27:05 -2355.527848 2.7574 MDMin: 67 12:27:06 -2355.527854 1.9396 MDMin: 68 12:27:06 -2355.527863 1.8337 MDMin: 69 12:27:07 -2355.527871 1.6054 MDMin: 70 12:27:08 -2355.527879 0.9547 MDMin: 71 12:27:09 -2355.527884 0.2797 MDMin: 72 12:27:10 -2355.527895 0.3343 MDMin: 73 12:27:11 -2355.527901 0.1571 MDMin: 74 12:27:12 -2355.527908 0.1565 MDMin: 75 12:27:12 -2355.527914 0.0886 MDMin: 76 12:27:13 -2355.527920 0.0534 MDMin: 77 12:27:14 -2355.527927 0.0580 MDMin: 78 12:27:15 -2355.527933 0.0407 MDMin: 79 12:27:16 -2355.527938 0.0253 MDMin: 80 12:27:17 -2355.527943 0.0250 MDMin: 81 12:27:18 -2355.527949 0.0248 MDMin: 82 12:27:19 -2355.527953 0.0250 MDMin: 83 12:27:20 -2355.527957 0.0251 MDMin: 84 12:27:21 -2355.527961 0.0252 MDMin: 85 12:27:22 -2355.527965 0.0251 MDMin: 86 12:27:22 -2355.527968 0.0251 MDMin: 87 12:27:23 -2355.527971 0.0250 MDMin: 88 12:27:24 -2355.527975 0.0249 MDMin: 89 12:27:24 -2355.527978 0.0248 MDMin: 90 12:27:26 -2355.527981 0.0247 MDMin: 91 12:27:26 -2355.527983 0.0278 MDMin: 92 12:27:27 -2355.527986 0.0435 MDMin: 93 12:27:28 -2355.527988 0.0485 MDMin: 94 12:27:29 -2355.527991 0.1223 MDMin: 95 12:27:30 -2355.527993 0.5276 MDMin: 96 12:27:31 -2355.527994 1.3718 MDMin: 97 12:27:32 -2355.527996 2.5958 MDMin: 98 12:27:33 -2355.527997 3.2207 MDMin: 99 12:27:34 -2355.527998 1.8168 MDMin: 100 12:27:34 -2355.527999 0.4320 MDMin: 101 12:27:35 -2355.528000 0.2461 MDMin: 102 12:27:36 -2355.528002 0.2496 MDMin: 103 12:27:37 -2355.528003 0.1858 MDMin: 104 12:27:38 -2355.528004 0.1297 MDMin: 105 12:27:39 -2355.528005 0.4219 MDMin: 106 12:27:39 -2355.528006 1.1099 MDMin: 107 12:27:40 -2355.528007 1.9118 MDMin: 108 12:27:41 -2355.528008 2.5387 MDMin: 109 12:27:42 -2355.528008 2.3424 MDMin: 110 12:27:43 -2355.528009 0.4371 MDMin: 111 12:27:44 -2355.528009 0.2079 MDMin: 112 12:27:45 -2355.528010 0.3316 MDMin: 113 12:27:47 -2355.528010 0.1778 MDMin: 114 12:27:47 -2355.528011 0.0759 MDMin: 115 12:27:48 -2355.528012 0.0537 MDMin: 116 12:27:49 -2355.528012 0.0465 MDMin: 117 12:27:50 -2355.528013 0.0400 MDMin: 118 12:27:52 -2355.528013 0.0452 MDMin: 119 12:27:53 -2355.528014 0.0951 MDMin: 120 12:27:54 -2355.528014 0.3963 MDMin: 121 12:27:54 -2355.528015 1.2609 MDMin: 122 12:27:55 -2355.528015 2.3193 MDMin: 123 12:27:56 -2355.528016 2.9841 MDMin: 124 12:27:57 -2355.528016 2.4750 MDMin: 125 12:27:58 -2355.528016 0.4773 MDMin: 126 12:27:59 -2355.528017 0.2669 MDMin: 127 12:27:59 -2355.528017 0.3637 MDMin: 128 12:28:00 -2355.528018 0.1622 MDMin: 129 12:28:01 -2355.528018 0.1495 MDMin: 130 12:28:01 -2355.528018 0.0651 MDMin: 131 12:28:02 -2355.528019 0.0407 MDMin: 132 12:28:03 -2355.528019 0.1854 MDMin: 133 12:28:04 -2355.528019 0.5615 MDMin: 134 12:28:06 -2355.528020 1.3658 MDMin: 135 12:28:07 -2355.528020 2.2548 MDMin: 136 12:28:08 -2355.528020 2.7975 MDMin: 137 12:28:09 -2355.528020 1.9237 MDMin: 138 12:28:10 -2355.528020 0.2913 MDMin: 139 12:28:11 -2355.528020 0.1434 MDMin: 140 12:28:12 -2355.528021 0.2379 MDMin: 141 12:28:13 -2355.528021 0.1551 MDMin: 142 12:28:14 -2355.528021 0.0634 MDMin: 143 12:28:15 -2355.528021 0.0504 MDMin: 144 12:28:16 -2355.528021 0.1585 MDMin: 145 12:28:17 -2355.528021 0.5287 MDMin: 146 12:28:18 -2355.528021 1.4209 MDMin: 147 12:28:19 -2355.528022 2.3811 MDMin: 148 12:28:20 -2355.528022 2.7691 MDMin: 149 12:28:21 -2355.528022 1.8447 MDMin: 150 12:28:22 -2355.528022 0.3517 MDMin: 151 12:28:22 -2355.528022 0.2115 MDMin: 152 12:28:23 -2355.528022 0.2615 MDMin: 153 12:28:24 -2355.528022 0.1384 MDMin: 154 12:28:24 -2355.528023 0.1151 MDMin: 155 12:28:25 -2355.528023 0.0572 MDMin: 156 12:28:26 -2355.528023 0.0340 MDMin: 157 12:28:27 -2355.528023 0.0330 MDMin: 158 12:28:29 -2355.528023 0.0223 MDMin: 159 12:28:29 -2355.528023 0.0229 MDMin: 160 12:28:30 -2355.528024 0.0234 MDMin: 161 12:28:31 -2355.528024 0.0246 MDMin: 162 12:28:32 -2355.528024 0.0416 MDMin: 163 12:28:32 -2355.528024 0.0987 MDMin: 164 12:28:33 -2355.528024 0.3891 MDMin: 165 12:28:34 -2355.528024 1.0654 MDMin: 166 12:28:35 -2355.528024 1.9588 MDMin: 167 12:28:35 -2355.528024 3.0095 MDMin: 168 12:28:37 -2355.528024 2.5943 MDMin: 169 12:28:37 -2355.528024 0.9263 MDMin: 170 12:28:38 -2355.528024 0.1800 MDMin: 171 12:28:39 -2355.528024 0.2834 MDMin: 172 12:28:41 -2355.528024 0.1968 MDMin: 173 12:28:42 -2355.528025 0.0742 MDMin: 174 12:28:44 -2355.528025 0.0523 MDMin: 175 12:28:45 -2355.528025 0.0483 MDMin: 176 12:28:45 -2355.528025 0.0318 MDMin: 177 12:28:46 -2355.528025 0.0202 MDMin: 178 12:28:47 -2355.528025 0.0218 MDMin: 179 12:28:48 -2355.528025 0.0302 MDMin: 180 12:28:50 -2355.528025 0.0465 MDMin: 181 12:28:50 -2355.528025 0.1555 MDMin: 182 12:28:51 -2355.528025 0.4750 MDMin: 183 12:28:52 -2355.528025 1.3038 MDMin: 184 12:28:53 -2355.528025 2.2844 MDMin: 185 12:28:54 -2355.528025 2.8382 MDMin: 186 12:28:55 -2355.528025 1.9105 MDMin: 187 12:28:56 -2355.528025 0.2780 MDMin: 188 12:28:57 -2355.528025 0.1874 MDMin: 189 12:28:58 -2355.528025 0.2343 MDMin: 190 12:28:59 -2355.528025 0.1374 MDMin: 191 12:29:00 -2355.528026 0.0732 MDMin: 192 12:29:01 -2355.528026 0.0441 MDMin: 193 12:29:02 -2355.528026 0.0350 MDMin: 194 12:29:03 -2355.528026 0.0250 MDMin: 195 12:29:04 -2355.528026 0.0221 MDMin: 196 12:29:05 -2355.528026 0.0229 MDMin: 197 12:29:06 -2355.528026 0.0234 MDMin: 198 12:29:06 -2355.528026 0.0236 MDMin: 199 12:29:08 -2355.528026 0.0422 MDMin: 200 12:29:09 -2355.528026 0.1937 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2354.626587 Iterations: 18 Function evaluations: 36 Formation Energy: 3.704879054648245 Migration Energy: 7.39157510402174 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:29:18 -4614.661935 6.2526 MDMin: 1 12:29:19 -4614.683605 2.7057 MDMin: 2 12:29:20 -4614.712260 3.0792 MDMin: 3 12:29:21 -4614.724838 2.5490 MDMin: 4 12:29:22 -4614.732626 4.3725 MDMin: 5 12:29:23 -4614.737815 3.7163 MDMin: 6 12:29:23 -4614.741728 1.4475 MDMin: 7 12:29:23 -4614.744077 0.7405 MDMin: 8 12:29:23 -4614.748978 1.4247 MDMin: 9 12:29:24 -4614.751801 1.0859 MDMin: 10 12:29:25 -4614.753752 0.2991 MDMin: 11 12:29:26 -4614.755696 0.1796 MDMin: 12 12:29:27 -4614.757847 0.1449 MDMin: 13 12:29:28 -4614.759372 0.1197 MDMin: 14 12:29:29 -4614.760442 0.0909 MDMin: 15 12:29:31 -4614.761713 0.0859 MDMin: 16 12:29:32 -4614.762998 0.0954 MDMin: 17 12:29:33 -4614.763835 0.0909 MDMin: 18 12:29:34 -4614.764461 0.0743 MDMin: 19 12:29:35 -4614.765294 0.0748 MDMin: 20 12:29:35 -4614.766099 0.2192 MDMin: 21 12:29:36 -4614.766582 0.9641 MDMin: 22 12:29:36 -4614.767012 3.8394 MDMin: 23 12:29:37 -4614.767404 6.4618 MDMin: 24 12:29:37 -4614.767658 3.8484 MDMin: 25 12:29:38 -4614.767864 0.9294 MDMin: 26 12:29:39 -4614.768058 0.4899 MDMin: 27 12:29:39 -4614.768525 0.5793 MDMin: 28 12:29:40 -4614.768789 0.5050 MDMin: 29 12:29:41 -4614.769008 0.2741 MDMin: 30 12:29:41 -4614.769196 0.1534 MDMin: 31 12:29:42 -4614.769398 0.1127 MDMin: 32 12:29:42 -4614.769588 0.1495 MDMin: 33 12:29:43 -4614.769740 0.7204 MDMin: 34 12:29:44 -4614.769882 2.5650 MDMin: 35 12:29:45 -4614.770005 5.9751 MDMin: 36 12:29:46 -4614.770104 6.5680 MDMin: 37 12:29:47 -4614.770168 0.6685 MDMin: 38 12:29:48 -4614.770225 0.4550 MDMin: 39 12:29:49 -4614.770346 0.6045 MDMin: 40 12:29:50 -4614.770421 0.3839 MDMin: 41 12:29:51 -4614.770493 0.2209 MDMin: 42 12:29:52 -4614.770558 0.1365 MDMin: 43 12:29:53 -4614.770624 0.0965 MDMin: 44 12:29:54 -4614.770689 0.0858 MDMin: 45 12:29:55 -4614.770744 0.0592 MDMin: 46 12:29:57 -4614.770794 0.0454 MDMin: 47 12:29:58 -4614.770848 0.0386 MDMin: 48 12:29:59 -4614.770899 0.0374 MDMin: 49 12:30:00 -4614.770941 0.0367 MDMin: 50 12:30:01 -4614.770979 0.0413 MDMin: 51 12:30:02 -4614.771021 0.0457 MDMin: 52 12:30:04 -4614.771062 0.0481 MDMin: 53 12:30:05 -4614.771095 0.0691 MDMin: 54 12:30:06 -4614.771123 0.2277 MDMin: 55 12:30:06 -4614.771155 0.8673 MDMin: 56 12:30:07 -4614.771182 2.1405 MDMin: 57 12:30:08 -4614.771205 3.2882 MDMin: 58 12:30:09 -4614.771223 2.5515 MDMin: 59 12:30:10 -4614.771237 0.7519 MDMin: 60 12:30:11 -4614.771252 0.3035 MDMin: 61 12:30:12 -4614.771280 0.2688 MDMin: 62 12:30:13 -4614.771298 0.2114 MDMin: 63 12:30:14 -4614.771317 0.1821 MDMin: 64 12:30:15 -4614.771333 0.0892 MDMin: 65 12:30:16 -4614.771349 0.0665 MDMin: 66 12:30:17 -4614.771367 0.0666 MDMin: 67 12:30:18 -4614.771382 0.0482 MDMin: 68 12:30:19 -4614.771396 0.0325 MDMin: 69 12:30:20 -4614.771410 0.0298 MDMin: 70 12:30:21 -4614.771424 0.0307 MDMin: 71 12:30:23 -4614.771436 0.0323 MDMin: 72 12:30:24 -4614.771447 0.0437 MDMin: 73 12:30:25 -4614.771458 0.0805 MDMin: 74 12:30:26 -4614.771470 0.3326 MDMin: 75 12:30:27 -4614.771479 1.2848 MDMin: 76 12:30:28 -4614.771487 2.5450 MDMin: 77 12:30:29 -4614.771494 3.4671 MDMin: 78 12:30:30 -4614.771499 2.5037 MDMin: 79 12:30:30 -4614.771503 0.4213 MDMin: 80 12:30:31 -4614.771508 0.1894 MDMin: 81 12:30:32 -4614.771518 0.2757 MDMin: 82 12:30:33 -4614.771523 0.1406 MDMin: 83 12:30:34 -4614.771529 0.0727 MDMin: 84 12:30:35 -4614.771535 0.0551 MDMin: 85 12:30:36 -4614.771540 0.0425 MDMin: 86 12:30:37 -4614.771545 0.0283 MDMin: 87 12:30:38 -4614.771550 0.0238 MDMin: 88 12:30:39 -4614.771555 0.0234 MDMin: 89 12:30:40 -4614.771560 0.0241 MDMin: 90 12:30:41 -4614.771564 0.0245 MDMin: 91 12:30:42 -4614.771568 0.0248 MDMin: 92 12:30:43 -4614.771572 0.0249 MDMin: 93 12:30:44 -4614.771576 0.0249 MDMin: 94 12:30:45 -4614.771579 0.0249 MDMin: 95 12:30:45 -4614.771582 0.0249 MDMin: 96 12:30:46 -4614.771586 0.0377 MDMin: 97 12:30:47 -4614.771589 0.0436 MDMin: 98 12:30:47 -4614.771592 0.0459 MDMin: 99 12:30:48 -4614.771595 0.0622 MDMin: 100 12:30:49 -4614.771597 0.2353 MDMin: 101 12:30:49 -4614.771599 0.7999 MDMin: 102 12:30:50 -4614.771601 2.0008 MDMin: 103 12:30:52 -4614.771603 3.0869 MDMin: 104 12:30:53 -4614.771605 2.8777 MDMin: 105 12:30:54 -4614.771606 1.7085 MDMin: 106 12:30:55 -4614.771607 1.1796 MDMin: 107 12:30:56 -4614.771609 0.5423 MDMin: 108 12:30:57 -4614.771610 0.2437 MDMin: 109 12:30:58 -4614.771612 0.3518 MDMin: 110 12:30:59 -4614.771613 0.1424 MDMin: 111 12:31:00 -4614.771615 0.1491 MDMin: 112 12:31:01 -4614.771616 0.2665 MDMin: 113 12:31:02 -4614.771618 1.0522 MDMin: 114 12:31:02 -4614.771619 2.2324 MDMin: 115 12:31:03 -4614.771620 3.5370 MDMin: 116 12:31:04 -4614.771621 3.3695 MDMin: 117 12:31:04 -4614.771621 0.5301 MDMin: 118 12:31:05 -4614.771622 0.2584 MDMin: 119 12:31:06 -4614.771622 0.4127 MDMin: 120 12:31:07 -4614.771623 0.2052 MDMin: 121 12:31:07 -4614.771624 0.0886 MDMin: 122 12:31:08 -4614.771624 0.0649 MDMin: 123 12:31:09 -4614.771625 0.0455 MDMin: 124 12:31:10 -4614.771626 0.0299 MDMin: 125 12:31:11 -4614.771626 0.0260 MDMin: 126 12:31:11 -4614.771627 0.0408 MDMin: 127 12:31:12 -4614.771628 0.0468 MDMin: 128 12:31:13 -4614.771628 0.1013 MDMin: 129 12:31:14 -4614.771629 0.3737 MDMin: 130 12:31:15 -4614.771630 1.2701 MDMin: 131 12:31:16 -4614.771630 2.4404 MDMin: 132 12:31:16 -4614.771631 3.2951 MDMin: 133 12:31:17 -4614.771631 2.4231 MDMin: 134 12:31:18 -4614.771631 0.3505 MDMin: 135 12:31:19 -4614.771632 0.1976 MDMin: 136 12:31:19 -4614.771633 0.2821 MDMin: 137 12:31:20 -4614.771633 0.1477 MDMin: 138 12:31:21 -4614.771633 0.0719 MDMin: 139 12:31:22 -4614.771634 0.0535 MDMin: 140 12:31:23 -4614.771634 0.0410 MDMin: 141 12:31:23 -4614.771635 0.0248 MDMin: 142 12:31:24 -4614.771635 0.0220 MDMin: 143 12:31:25 -4614.771636 0.0233 MDMin: 144 12:31:26 -4614.771636 0.0239 MDMin: 145 12:31:27 -4614.771637 0.0242 MDMin: 146 12:31:28 -4614.771637 0.0244 MDMin: 147 12:31:29 -4614.771637 0.0245 MDMin: 148 12:31:29 -4614.771638 0.0245 MDMin: 149 12:31:30 -4614.771638 0.0245 MDMin: 150 12:31:31 -4614.771638 0.0244 MDMin: 151 12:31:32 -4614.771639 0.0319 MDMin: 152 12:31:33 -4614.771639 0.0406 MDMin: 153 12:31:34 -4614.771639 0.0439 MDMin: 154 12:31:35 -4614.771640 0.0771 MDMin: 155 12:31:36 -4614.771640 0.3634 MDMin: 156 12:31:37 -4614.771640 1.0020 MDMin: 157 12:31:37 -4614.771641 2.3147 MDMin: 158 12:31:38 -4614.771641 3.5336 MDMin: 159 12:31:39 -4614.771641 3.1075 MDMin: 160 12:31:40 -4614.771641 1.0970 MDMin: 161 12:31:41 -4614.771641 1.1569 MDMin: 162 12:31:42 -4614.771641 1.9554 MDMin: 163 12:31:43 -4614.771642 2.7357 MDMin: 164 12:31:43 -4614.771642 2.5033 MDMin: 165 12:31:44 -4614.771642 0.4081 MDMin: 166 12:31:45 -4614.771642 0.1857 MDMin: 167 12:31:46 -4614.771642 0.3148 MDMin: 168 12:31:47 -4614.771642 0.1833 MDMin: 169 12:31:48 -4614.771642 0.0585 MDMin: 170 12:31:49 -4614.771642 0.0554 MDMin: 171 12:31:50 -4614.771642 0.0617 MDMin: 172 12:31:51 -4614.771642 0.0268 MDMin: 173 12:31:51 -4614.771643 0.0242 MDMin: 174 12:31:53 -4614.771643 0.0247 MDMin: 175 12:31:54 -4614.771643 0.0249 MDMin: 176 12:31:55 -4614.771643 0.0249 MDMin: 177 12:31:56 -4614.771643 0.0249 MDMin: 178 12:31:57 -4614.771643 0.0248 MDMin: 179 12:31:58 -4614.771643 0.0247 MDMin: 180 12:31:59 -4614.771643 0.0246 MDMin: 181 12:32:00 -4614.771644 0.0245 MDMin: 182 12:32:01 -4614.771644 0.0244 MDMin: 183 12:32:02 -4614.771644 0.0243 MDMin: 184 12:32:03 -4614.771644 0.0264 MDMin: 185 12:32:04 -4614.771644 0.0363 MDMin: 186 12:32:05 -4614.771644 0.0445 MDMin: 187 12:32:06 -4614.771644 0.1255 MDMin: 188 12:32:06 -4614.771644 0.6448 MDMin: 189 12:32:07 -4614.771645 1.5440 MDMin: 190 12:32:08 -4614.771645 2.8771 MDMin: 191 12:32:09 -4614.771645 3.4996 MDMin: 192 12:32:10 -4614.771645 1.3471 MDMin: 193 12:32:11 -4614.771645 0.7090 MDMin: 194 12:32:12 -4614.771645 1.2979 MDMin: 195 12:32:13 -4614.771645 2.1953 MDMin: 196 12:32:14 -4614.771645 2.9627 MDMin: 197 12:32:14 -4614.771645 2.3931 MDMin: 198 12:32:15 -4614.771645 0.3599 MDMin: 199 12:32:16 -4614.771645 0.1777 MDMin: 200 12:32:17 -4614.771645 0.3079 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4613.853562 Iterations: 19 Function evaluations: 38 Formation Energy: 3.7043105863212986 Migration Energy: 7.407524876604839 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 7.399650802621522, 3.706650537243263] [4, 7.39157510402174, 3.704879054648245] [5, 7.407524876604839, 3.7043105863212986] [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: [7.399650802621522, 7.39157510402174] Fitting Results: (array([7.38568203, 0.37715695]), 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: [7.39157510402174, 7.407524876604839] Fitting Results: (array([ 7.42425906, -2.09177345]), 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: [7.399650802621522, 7.39157510402174, 7.407524876604839] Fitting Results: (array([ 7.40222076, -0.13041928]), array([0.00011949]), 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: [3.706650537243263, 3.704879054648245] Fitting Results: (array([3.70358635, 0.08273302]), 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: [3.704879054648245, 3.7043105863212986] Fitting Results: (array([3.70371416, 0.07455322]), 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: [3.706650537243263, 3.704879054648245, 3.7043105863212986] Fitting Results: (array([3.70364115, 0.08105138]), array([1.31164774e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.424259064233004, 0.022038303387841296] Vacancy Formation Energy: [3.7037141605356476, 7.30149998466878e-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" 7.424259064233004 "source-unit" "eV" "source-std-uncert-value" 0.022038303387841296 } "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" 5.432005241513252 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005241513252 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005241513252 "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" 3.7037141605356476 "source-unit" "eV" "source-std-uncert-value" 7.30149998466878e-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" 5.432005241513252 "source-unit" "angstrom" } "host-b" { "source-value" 5.432005241513252 "source-unit" "angstrom" } "host-c" { "source-value" 5.432005241513252 "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" -37.0367599422299 "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" 5.432005241513252 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432005241513252 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432005241513252 "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" ] } } ]