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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 diamond [5.432114839553833] 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 -984.896014 8.4464 MDMin: 1 12:23:36 -984.919054 4.5987 MDMin: 2 12:23:36 -984.938986 2.7066 MDMin: 3 12:23:36 -984.952233 2.1562 MDMin: 4 12:23:36 -984.959898 2.2667 MDMin: 5 12:23:37 -984.969557 3.0191 MDMin: 6 12:23:37 -984.975592 6.9403 MDMin: 7 12:23:37 -984.978518 3.7486 MDMin: 8 12:23:37 -984.981358 1.9817 MDMin: 9 12:23:37 -984.983368 1.3535 MDMin: 10 12:23:37 -984.985291 1.0220 MDMin: 11 12:23:37 -984.987265 0.9896 MDMin: 12 12:23:38 -984.989136 1.0501 MDMin: 13 12:23:38 -984.990778 1.0167 MDMin: 14 12:23:38 -984.992135 0.7893 MDMin: 15 12:23:38 -984.993311 0.5011 MDMin: 16 12:23:38 -984.994483 0.4139 MDMin: 17 12:23:38 -984.995840 0.4830 MDMin: 18 12:23:38 -984.997061 0.6077 MDMin: 19 12:23:39 -984.998037 0.5567 MDMin: 20 12:23:39 -984.998804 0.3750 MDMin: 21 12:23:39 -984.999504 0.2143 MDMin: 22 12:23:39 -985.000400 0.2825 MDMin: 23 12:23:39 -985.001309 0.3923 MDMin: 24 12:23:39 -985.001988 0.4189 MDMin: 25 12:23:40 -985.002505 0.2723 MDMin: 26 12:23:40 -985.002961 0.5049 MDMin: 27 12:23:40 -985.003567 2.0601 MDMin: 28 12:23:40 -985.004199 7.1475 MDMin: 29 12:23:41 -985.004740 2.4012 MDMin: 30 12:23:41 -985.005051 3.7308 MDMin: 31 12:23:42 -985.005717 1.4575 MDMin: 32 12:23:43 -985.005990 0.9794 MDMin: 33 12:23:43 -985.006364 1.3353 MDMin: 34 12:23:44 -985.006650 1.1954 MDMin: 35 12:23:44 -985.006888 0.9369 MDMin: 36 12:23:45 -985.007099 0.7073 MDMin: 37 12:23:45 -985.007324 0.3310 MDMin: 38 12:23:46 -985.007526 0.2665 MDMin: 39 12:23:47 -985.007697 0.1717 MDMin: 40 12:23:47 -985.007865 0.1557 MDMin: 41 12:23:48 -985.008052 0.1278 MDMin: 42 12:23:48 -985.008223 0.1583 MDMin: 43 12:23:49 -985.008362 0.1276 MDMin: 44 12:23:49 -985.008483 0.1163 MDMin: 45 12:23:50 -985.008617 0.1130 MDMin: 46 12:23:51 -985.008755 0.1496 MDMin: 47 12:23:51 -985.008869 0.1563 MDMin: 48 12:23:52 -985.008959 0.1125 MDMin: 49 12:23:53 -985.009042 0.0763 MDMin: 50 12:23:53 -985.009141 0.0939 MDMin: 51 12:23:54 -985.009238 0.1212 MDMin: 52 12:23:54 -985.009314 0.1063 MDMin: 53 12:23:55 -985.009374 0.0639 MDMin: 54 12:23:55 -985.009435 0.0529 MDMin: 55 12:23:56 -985.009511 0.0638 MDMin: 56 12:23:56 -985.009578 0.2821 MDMin: 57 12:23:57 -985.009637 1.2274 MDMin: 58 12:23:57 -985.009696 3.5845 MDMin: 59 12:23:58 -985.009745 8.4926 MDMin: 60 12:23:58 -985.009783 12.6692 MDMin: 61 12:24:00 -985.009807 6.3443 MDMin: 62 12:24:01 -985.009816 0.9721 MDMin: 63 12:24:01 -985.009831 1.6557 MDMin: 64 12:24:02 -985.009856 5.9115 MDMin: 65 12:24:02 -985.009876 1.5413 MDMin: 66 12:24:03 -985.009893 1.8165 MDMin: 67 12:24:03 -985.009929 5.6539 MDMin: 68 12:24:04 -985.009965 9.7022 MDMin: 69 12:24:04 -985.009978 2.1888 MDMin: 70 12:24:05 -985.010035 6.2939 MDMin: 71 12:24:05 -985.010047 1.2404 MDMin: 72 12:24:05 -985.010059 0.6023 MDMin: 73 12:24:06 -985.010097 0.7437 MDMin: 74 12:24:06 -985.010113 0.5371 MDMin: 75 12:24:07 -985.010144 0.5049 MDMin: 76 12:24:08 -985.010170 0.3459 MDMin: 77 12:24:08 -985.010189 0.3040 MDMin: 78 12:24:08 -985.010197 0.3050 MDMin: 79 12:24:09 -985.010209 0.3294 MDMin: 80 12:24:10 -985.010223 0.3018 MDMin: 81 12:24:10 -985.010233 0.2604 MDMin: 82 12:24:11 -985.010240 0.2165 MDMin: 83 12:24:12 -985.010248 0.1455 MDMin: 84 12:24:12 -985.010257 0.0792 MDMin: 85 12:24:13 -985.010263 0.0681 MDMin: 86 12:24:13 -985.010269 0.0574 MDMin: 87 12:24:14 -985.010278 0.0565 MDMin: 88 12:24:14 -985.010283 0.0559 MDMin: 89 12:24:15 -985.010286 0.0555 MDMin: 90 12:24:16 -985.010294 0.0545 MDMin: 91 12:24:16 -985.010304 0.0529 MDMin: 92 12:24:17 -985.010308 0.0522 MDMin: 93 12:24:18 -985.010310 0.0519 MDMin: 94 12:24:18 -985.010317 0.0508 MDMin: 95 12:24:18 -985.010327 0.0489 MDMin: 96 12:24:19 -985.010337 0.0519 MDMin: 97 12:24:20 -985.010340 0.0464 MDMin: 98 12:24:20 -985.010341 0.0462 MDMin: 99 12:24:21 -985.010345 0.0453 MDMin: 100 12:24:21 -985.010352 0.0439 MDMin: 101 12:24:22 -985.010357 0.0594 MDMin: 102 12:24:22 -985.010358 0.0424 MDMin: 103 12:24:23 -985.010360 0.0420 MDMin: 104 12:24:24 -985.010363 0.0413 MDMin: 105 12:24:24 -985.010366 0.0404 MDMin: 106 12:24:26 -985.010368 0.0400 MDMin: 107 12:24:26 -985.010369 0.0397 MDMin: 108 12:24:27 -985.010371 0.0390 MDMin: 109 12:24:28 -985.010375 0.0381 MDMin: 110 12:24:29 -985.010377 0.0375 MDMin: 111 12:24:29 -985.010378 0.0373 MDMin: 112 12:24:30 -985.010380 0.0366 MDMin: 113 12:24:31 -985.010383 0.0356 MDMin: 114 12:24:31 -985.010386 0.0432 MDMin: 115 12:24:32 -985.010387 0.0345 MDMin: 116 12:24:33 -985.010387 0.0342 MDMin: 117 12:24:34 -985.010389 0.0336 MDMin: 118 12:24:34 -985.010392 0.0327 MDMin: 119 12:24:35 -985.010394 0.0438 MDMin: 120 12:24:35 -985.010395 0.0317 MDMin: 121 12:24:36 -985.010396 0.0314 MDMin: 122 12:24:37 -985.010397 0.0308 MDMin: 123 12:24:37 -985.010399 0.0302 MDMin: 124 12:24:38 -985.010400 0.0299 MDMin: 125 12:24:39 -985.010400 0.0297 MDMin: 126 12:24:39 -985.010401 0.0293 MDMin: 127 12:24:40 -985.010403 0.0285 MDMin: 128 12:24:40 -985.010404 0.0338 MDMin: 129 12:24:41 -985.010405 0.0279 MDMin: 130 12:24:41 -985.010406 0.0522 MDMin: 131 12:24:42 -985.010407 0.0560 MDMin: 132 12:24:42 -985.010408 0.0588 MDMin: 133 12:24:43 -985.010409 0.0504 MDMin: 134 12:24:43 -985.010409 0.0537 MDMin: 135 12:24:43 -985.010410 0.0541 MDMin: 136 12:24:44 -985.010412 0.0506 MDMin: 137 12:24:44 -985.010413 0.5692 MDMin: 138 12:24:44 -985.010414 3.7787 MDMin: 139 12:24:45 -985.010414 10.9419 MDMin: 140 12:24:45 -985.010414 4.9356 MDMin: 141 12:24:46 -985.010415 7.1879 MDMin: 142 12:24:46 -985.010415 17.7829 MDMin: 143 12:24:46 -985.010415 3.4790 MDMin: 144 12:24:47 -985.010415 1.6507 MDMin: 145 12:24:47 -985.010416 1.5129 MDMin: 146 12:24:48 -985.010416 0.4501 MDMin: 147 12:24:49 -985.010417 0.4596 MDMin: 148 12:24:49 -985.010418 0.3999 MDMin: 149 12:24:50 -985.010418 0.2598 MDMin: 150 12:24:50 -985.010418 0.2655 MDMin: 151 12:24:51 -985.010419 0.2710 MDMin: 152 12:24:52 -985.010419 0.2740 MDMin: 153 12:24:52 -985.010420 0.2354 MDMin: 154 12:24:53 -985.010420 0.2022 MDMin: 155 12:24:53 -985.010420 0.1867 MDMin: 156 12:24:54 -985.010421 0.1608 MDMin: 157 12:24:54 -985.010421 0.1377 MDMin: 158 12:24:55 -985.010421 0.1256 MDMin: 159 12:24:55 -985.010422 0.1083 MDMin: 160 12:24:56 -985.010422 0.1055 MDMin: 161 12:24:56 -985.010422 0.1051 MDMin: 162 12:24:57 -985.010422 0.3635 MDMin: 163 12:24:57 -985.010423 2.0583 MDMin: 164 12:24:58 -985.010423 6.1181 MDMin: 165 12:24:59 -985.010423 9.0094 MDMin: 166 12:24:59 -985.010422 2.0308 MDMin: 167 12:25:00 -985.010421 1.0482 MDMin: 168 12:25:01 -985.010417 0.7417 MDMin: 169 12:25:02 -985.010416 0.3698 MDMin: 170 12:25:02 -985.010414 0.4498 MDMin: 171 12:25:03 -985.010413 0.2027 MDMin: 172 12:25:04 -985.010411 0.2454 MDMin: 173 12:25:05 -985.010411 0.1249 MDMin: 174 12:25:05 -985.010409 0.1178 MDMin: 175 12:25:06 -985.010409 0.1050 MDMin: 176 12:25:07 -985.010408 0.1106 MDMin: 177 12:25:07 -985.010408 0.1305 MDMin: 178 12:25:08 -985.010408 0.1114 MDMin: 179 12:25:09 -985.010408 0.0872 MDMin: 180 12:25:10 -985.010407 0.0861 MDMin: 181 12:25:10 -985.010407 0.0884 MDMin: 182 12:25:11 -985.010407 0.0841 MDMin: 183 12:25:12 -985.010407 0.0832 MDMin: 184 12:25:12 -985.010407 0.0823 MDMin: 185 12:25:13 -985.010407 0.0812 MDMin: 186 12:25:14 -985.010417 0.0803 MDMin: 187 12:25:15 -985.010430 0.2323 MDMin: 188 12:25:15 -985.010430 1.7498 MDMin: 189 12:25:16 -985.010430 8.1437 MDMin: 190 12:25:17 -985.010430 5.9810 MDMin: 191 12:25:17 -985.010424 2.9855 MDMin: 192 12:25:18 -985.010422 1.7873 MDMin: 193 12:25:18 -985.010403 1.7411 MDMin: 194 12:25:19 -985.010362 1.0323 MDMin: 195 12:25:20 -985.010352 0.3808 MDMin: 196 12:25:21 -985.010331 0.4487 MDMin: 197 12:25:21 -985.010311 0.2457 MDMin: 198 12:25:22 -985.010302 0.2228 MDMin: 199 12:25:22 -985.010292 0.1749 MDMin: 200 12:25:23 -985.010280 0.1667 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 984.936767 Iterations: 15 Function evaluations: 30 Formation Energy: 3.7060475318487534 Migration Energy: 6.564818524276006 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:27 -2355.045119 8.4556 MDMin: 1 12:25:28 -2355.068174 4.6796 MDMin: 2 12:25:28 -2355.088215 2.8210 MDMin: 3 12:25:29 -2355.101435 2.1313 MDMin: 4 12:25:30 -2355.109116 1.9446 MDMin: 5 12:25:30 -2355.119760 2.7385 MDMin: 6 12:25:31 -2355.125834 6.6700 MDMin: 7 12:25:31 -2355.128798 3.9310 MDMin: 8 12:25:32 -2355.131690 2.1798 MDMin: 9 12:25:33 -2355.133605 1.3547 MDMin: 10 12:25:33 -2355.135480 1.0522 MDMin: 11 12:25:34 -2355.137362 1.0254 MDMin: 12 12:25:34 -2355.139162 1.0946 MDMin: 13 12:25:35 -2355.140763 1.1077 MDMin: 14 12:25:36 -2355.142100 0.9069 MDMin: 15 12:25:36 -2355.143251 0.6148 MDMin: 16 12:25:37 -2355.144316 0.4390 MDMin: 17 12:25:37 -2355.145531 0.4440 MDMin: 18 12:25:38 -2355.146759 0.5936 MDMin: 19 12:25:39 -2355.147782 0.6339 MDMin: 20 12:25:39 -2355.148585 0.5055 MDMin: 21 12:25:40 -2355.149271 0.3053 MDMin: 22 12:25:41 -2355.149964 0.2517 MDMin: 23 12:25:41 -2355.150815 0.3124 MDMin: 24 12:25:42 -2355.151580 0.4239 MDMin: 25 12:25:42 -2355.152175 0.3929 MDMin: 26 12:25:43 -2355.152639 0.2622 MDMin: 27 12:25:44 -2355.153066 0.3592 MDMin: 28 12:25:44 -2355.153641 1.4386 MDMin: 29 12:25:45 -2355.154230 5.0378 MDMin: 30 12:25:46 -2355.154735 10.1786 MDMin: 31 12:25:47 -2355.155139 5.6916 MDMin: 32 12:25:47 -2355.155387 3.2937 MDMin: 33 12:25:48 -2355.156093 9.6088 MDMin: 34 12:25:49 -2355.156316 1.9892 MDMin: 35 12:25:50 -2355.156483 1.0799 MDMin: 36 12:25:50 -2355.156787 1.2604 MDMin: 37 12:25:51 -2355.157032 1.0821 MDMin: 38 12:25:52 -2355.157227 0.9033 MDMin: 39 12:25:52 -2355.157378 0.8101 MDMin: 40 12:25:53 -2355.157569 0.4266 MDMin: 41 12:25:55 -2355.157803 0.5931 MDMin: 42 12:25:55 -2355.157964 0.5834 MDMin: 43 12:25:56 -2355.158085 0.5537 MDMin: 44 12:25:57 -2355.158257 0.3624 MDMin: 45 12:25:58 -2355.158450 0.4480 MDMin: 46 12:25:59 -2355.158576 0.4138 MDMin: 47 12:25:59 -2355.158667 0.3293 MDMin: 48 12:26:00 -2355.158783 0.2062 MDMin: 49 12:26:01 -2355.158921 0.2157 MDMin: 50 12:26:01 -2355.159011 0.1805 MDMin: 51 12:26:02 -2355.159074 0.0687 MDMin: 52 12:26:03 -2355.159150 0.0640 MDMin: 53 12:26:04 -2355.159272 0.1316 MDMin: 54 12:26:04 -2355.159357 0.5118 MDMin: 55 12:26:05 -2355.159422 1.5770 MDMin: 56 12:26:06 -2355.159488 4.4739 MDMin: 57 12:26:07 -2355.159548 7.1693 MDMin: 58 12:26:07 -2355.159595 7.2230 MDMin: 59 12:26:08 -2355.159635 6.9936 MDMin: 60 12:26:09 -2355.159672 8.8227 MDMin: 61 12:26:10 -2355.159712 9.4074 MDMin: 62 12:26:11 -2355.159743 1.9997 MDMin: 63 12:26:11 -2355.159773 1.2203 MDMin: 64 12:26:12 -2355.159857 1.1933 MDMin: 65 12:26:13 -2355.159899 0.9576 MDMin: 66 12:26:14 -2355.159979 0.9271 MDMin: 67 12:26:15 -2355.160025 0.3232 MDMin: 68 12:26:15 -2355.160060 0.3912 MDMin: 69 12:26:16 -2355.160098 0.5818 MDMin: 70 12:26:17 -2355.160137 0.4859 MDMin: 71 12:26:17 -2355.160172 0.4424 MDMin: 72 12:26:18 -2355.160201 0.2450 MDMin: 73 12:26:18 -2355.160217 0.0829 MDMin: 74 12:26:19 -2355.160240 0.1115 MDMin: 75 12:26:20 -2355.160263 0.1631 MDMin: 76 12:26:21 -2355.160275 0.0526 MDMin: 77 12:26:22 -2355.160287 0.0499 MDMin: 78 12:26:22 -2355.160309 0.0498 MDMin: 79 12:26:24 -2355.160334 0.0720 MDMin: 80 12:26:24 -2355.160345 0.0491 MDMin: 81 12:26:25 -2355.160351 0.0489 MDMin: 82 12:26:25 -2355.160367 0.0483 MDMin: 83 12:26:26 -2355.160388 0.0472 MDMin: 84 12:26:26 -2355.160397 0.0469 MDMin: 85 12:26:26 -2355.160401 0.0465 MDMin: 86 12:26:26 -2355.160410 0.0459 MDMin: 87 12:26:26 -2355.160423 0.0450 MDMin: 88 12:26:26 -2355.160430 0.0444 MDMin: 89 12:26:26 -2355.160434 0.0441 MDMin: 90 12:26:26 -2355.160439 0.0437 MDMin: 91 12:26:27 -2355.160447 0.0430 MDMin: 92 12:26:27 -2355.160454 0.0423 MDMin: 93 12:26:28 -2355.160457 0.0420 MDMin: 94 12:26:28 -2355.160460 0.0417 MDMin: 95 12:26:29 -2355.160466 0.0411 MDMin: 96 12:26:29 -2355.160473 0.0403 MDMin: 97 12:26:30 -2355.160476 0.0399 MDMin: 98 12:26:31 -2355.160478 0.0397 MDMin: 99 12:26:32 -2355.160483 0.0391 MDMin: 100 12:26:33 -2355.160490 0.0381 MDMin: 101 12:26:33 -2355.160494 0.0524 MDMin: 102 12:26:34 -2355.160496 0.0373 MDMin: 103 12:26:35 -2355.160498 0.0370 MDMin: 104 12:26:35 -2355.160502 0.0363 MDMin: 105 12:26:36 -2355.160506 0.0425 MDMin: 106 12:26:39 -2355.160507 0.0354 MDMin: 107 12:26:40 -2355.160509 0.0352 MDMin: 108 12:26:40 -2355.160512 0.0347 MDMin: 109 12:26:41 -2355.160516 0.0338 MDMin: 110 12:26:43 -2355.160519 0.0550 MDMin: 111 12:26:44 -2355.160520 0.0330 MDMin: 112 12:26:45 -2355.160521 0.0328 MDMin: 113 12:26:46 -2355.160524 0.0446 MDMin: 114 12:26:46 -2355.160527 0.0841 MDMin: 115 12:26:47 -2355.160528 0.0573 MDMin: 116 12:26:48 -2355.160529 0.0644 MDMin: 117 12:26:49 -2355.160531 0.0650 MDMin: 118 12:26:50 -2355.160532 0.0635 MDMin: 119 12:26:51 -2355.160534 0.0686 MDMin: 120 12:26:51 -2355.160535 0.1886 MDMin: 121 12:26:52 -2355.160536 1.0153 MDMin: 122 12:26:53 -2355.160537 5.0997 MDMin: 123 12:26:54 -2355.160538 12.3704 MDMin: 124 12:26:55 -2355.160538 8.2092 MDMin: 125 12:26:56 -2355.160539 1.3092 MDMin: 126 12:26:57 -2355.160541 0.9002 MDMin: 127 12:26:58 -2355.160542 0.5724 MDMin: 128 12:26:58 -2355.160543 0.5714 MDMin: 129 12:26:59 -2355.160544 0.4491 MDMin: 130 12:27:00 -2355.160545 0.4010 MDMin: 131 12:27:00 -2355.160547 0.2806 MDMin: 132 12:27:01 -2355.160548 3.0053 MDMin: 133 12:27:02 -2355.160549 8.9228 MDMin: 134 12:27:02 -2355.160549 6.9443 MDMin: 135 12:27:03 -2355.160547 1.1286 MDMin: 136 12:27:04 -2355.160536 1.0198 MDMin: 137 12:27:05 -2355.160535 0.8109 MDMin: 138 12:27:06 -2355.160532 0.4041 MDMin: 139 12:27:07 -2355.160531 0.2790 MDMin: 140 12:27:08 -2355.160528 0.4416 MDMin: 141 12:27:09 -2355.160527 0.3821 MDMin: 142 12:27:10 -2355.160526 0.3550 MDMin: 143 12:27:11 -2355.160525 0.3172 MDMin: 144 12:27:11 -2355.160525 0.2516 MDMin: 145 12:27:12 -2355.160525 0.2171 MDMin: 146 12:27:13 -2355.160525 0.1620 MDMin: 147 12:27:13 -2355.160525 0.1456 MDMin: 148 12:27:14 -2355.160526 0.1156 MDMin: 149 12:27:15 -2355.160526 0.0784 MDMin: 150 12:27:16 -2355.160526 0.0800 MDMin: 151 12:27:16 -2355.160527 0.0753 MDMin: 152 12:27:17 -2355.160528 0.0600 MDMin: 153 12:27:18 -2355.160528 0.0534 MDMin: 154 12:27:19 -2355.160529 0.0528 MDMin: 155 12:27:20 -2355.160530 0.0519 MDMin: 156 12:27:21 -2355.160530 0.0510 MDMin: 157 12:27:23 -2355.160531 0.0504 MDMin: 158 12:27:23 -2355.160532 0.0498 MDMin: 159 12:27:24 -2355.160533 0.0489 MDMin: 160 12:27:25 -2355.160533 0.0480 MDMin: 161 12:27:25 -2355.160534 0.0475 MDMin: 162 12:27:26 -2355.160535 0.0469 MDMin: 163 12:27:27 -2355.160536 0.0461 MDMin: 164 12:27:28 -2355.160537 0.0453 MDMin: 165 12:27:28 -2355.160538 0.0447 MDMin: 166 12:27:29 -2355.160538 0.0442 MDMin: 167 12:27:30 -2355.160539 0.0434 MDMin: 168 12:27:31 -2355.160540 0.0426 MDMin: 169 12:27:32 -2355.160541 0.0421 MDMin: 170 12:27:33 -2355.160542 0.0416 MDMin: 171 12:27:33 -2355.160542 0.0410 MDMin: 172 12:27:34 -2355.160543 0.0402 MDMin: 173 12:27:35 -2355.160544 0.0396 MDMin: 174 12:27:36 -2355.160545 0.0392 MDMin: 175 12:27:37 -2355.160545 0.0387 MDMin: 176 12:27:38 -2355.160546 0.0380 MDMin: 177 12:27:39 -2355.160547 0.0374 MDMin: 178 12:27:40 -2355.160548 0.0370 MDMin: 179 12:27:41 -2355.160548 0.0365 MDMin: 180 12:27:42 -2355.160549 0.0359 MDMin: 181 12:27:43 -2355.160550 0.0353 MDMin: 182 12:27:45 -2355.160551 0.0350 MDMin: 183 12:27:45 -2355.160551 0.0346 MDMin: 184 12:27:46 -2355.160552 0.0340 MDMin: 185 12:27:47 -2355.160553 0.0334 MDMin: 186 12:27:48 -2355.160553 0.0331 MDMin: 187 12:27:49 -2355.160554 0.0327 MDMin: 188 12:27:50 -2355.160554 0.0322 MDMin: 189 12:27:50 -2355.160558 0.0317 MDMin: 190 12:27:51 -2355.160571 0.1462 MDMin: 191 12:27:52 -2355.160571 1.0713 MDMin: 192 12:27:52 -2355.160571 7.2015 MDMin: 193 12:27:52 -2355.160571 1.2877 MDMin: 194 12:27:53 -2355.160570 0.9809 MDMin: 195 12:27:53 -2355.160565 0.7448 MDMin: 196 12:27:54 -2355.160559 0.6964 MDMin: 197 12:27:55 -2355.160556 0.6126 MDMin: 198 12:27:56 -2355.160554 0.5087 MDMin: 199 12:27:57 -2355.160552 0.3902 MDMin: 200 12:27:58 -2355.160551 0.2927 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2355.046328 Iterations: 19 Function evaluations: 38 Formation Energy: 3.7042762324763316 Migration Energy: 6.603352409394574 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:28:01 -4613.935441 8.4572 MDMin: 1 12:28:02 -4613.958512 4.6833 MDMin: 2 12:28:03 -4613.978555 2.8235 MDMin: 3 12:28:04 -4613.991791 2.1309 MDMin: 4 12:28:05 -4613.999488 1.9220 MDMin: 5 12:28:06 -4614.010247 2.7139 MDMin: 6 12:28:07 -4614.016364 6.6499 MDMin: 7 12:28:08 -4614.019356 3.9482 MDMin: 8 12:28:09 -4614.022278 2.2320 MDMin: 9 12:28:10 -4614.024203 1.3528 MDMin: 10 12:28:11 -4614.026092 1.0521 MDMin: 11 12:28:12 -4614.027991 1.0297 MDMin: 12 12:28:12 -4614.029810 1.1040 MDMin: 13 12:28:14 -4614.031428 1.1226 MDMin: 14 12:28:14 -4614.032779 0.9200 MDMin: 15 12:28:16 -4614.033943 0.6254 MDMin: 16 12:28:17 -4614.035019 0.4464 MDMin: 17 12:28:18 -4614.036241 0.4463 MDMin: 18 12:28:19 -4614.037481 0.5938 MDMin: 19 12:28:20 -4614.038522 0.6371 MDMin: 20 12:28:21 -4614.039339 0.5132 MDMin: 21 12:28:22 -4614.040035 0.3104 MDMin: 22 12:28:22 -4614.040736 0.2533 MDMin: 23 12:28:23 -4614.041600 0.3140 MDMin: 24 12:28:25 -4614.042379 0.4283 MDMin: 25 12:28:27 -4614.042986 0.3997 MDMin: 26 12:28:28 -4614.043459 0.2691 MDMin: 27 12:28:29 -4614.043905 0.6289 MDMin: 28 12:28:31 -4614.044501 2.3273 MDMin: 29 12:28:32 -4614.045086 9.6490 MDMin: 30 12:28:33 -4614.045627 2.1507 MDMin: 31 12:28:34 -4614.046054 1.6382 MDMin: 32 12:28:35 -4614.046609 1.5330 MDMin: 33 12:28:36 -4614.046975 1.7410 MDMin: 34 12:28:38 -4614.047212 0.6161 MDMin: 35 12:28:39 -4614.047437 0.4996 MDMin: 36 12:28:40 -4614.047874 0.3676 MDMin: 37 12:28:41 -4614.048271 0.5300 MDMin: 38 12:28:43 -4614.048494 0.3955 MDMin: 39 12:28:44 -4614.048652 0.2614 MDMin: 40 12:28:45 -4614.048888 0.2576 MDMin: 41 12:28:46 -4614.049153 0.5109 MDMin: 42 12:28:47 -4614.049336 0.3354 MDMin: 43 12:28:47 -4614.049460 0.1426 MDMin: 44 12:28:49 -4614.049583 0.0915 MDMin: 45 12:28:50 -4614.049778 0.1298 MDMin: 46 12:28:50 -4614.049931 0.2103 MDMin: 47 12:28:52 -4614.050030 0.0962 MDMin: 48 12:28:53 -4614.050104 0.0509 MDMin: 49 12:28:54 -4614.050248 0.1058 MDMin: 50 12:28:55 -4614.050389 0.6700 MDMin: 51 12:28:56 -4614.050476 2.6869 MDMin: 52 12:28:57 -4614.050556 7.6424 MDMin: 53 12:28:58 -4614.050626 1.6874 MDMin: 54 12:28:59 -4614.050720 1.5422 MDMin: 55 12:29:00 -4614.050830 0.8308 MDMin: 56 12:29:00 -4614.050927 1.1233 MDMin: 57 12:29:01 -4614.050991 0.7923 MDMin: 58 12:29:02 -4614.051044 0.1871 MDMin: 59 12:29:03 -4614.051072 0.1660 MDMin: 60 12:29:04 -4614.051138 0.3959 MDMin: 61 12:29:05 -4614.051206 0.6657 MDMin: 62 12:29:06 -4614.051252 0.4416 MDMin: 63 12:29:07 -4614.051282 0.1765 MDMin: 64 12:29:07 -4614.051301 0.2395 MDMin: 65 12:29:08 -4614.051330 0.1189 MDMin: 66 12:29:10 -4614.051370 0.5788 MDMin: 67 12:29:11 -4614.051386 0.2689 MDMin: 68 12:29:12 -4614.051396 0.1568 MDMin: 69 12:29:13 -4614.051429 0.7546 MDMin: 70 12:29:14 -4614.051441 0.3185 MDMin: 71 12:29:14 -4614.051449 0.1875 MDMin: 72 12:29:16 -4614.051476 0.8676 MDMin: 73 12:29:17 -4614.051485 0.3365 MDMin: 74 12:29:19 -4614.051492 0.1990 MDMin: 75 12:29:20 -4614.051514 0.9240 MDMin: 76 12:29:22 -4614.051521 0.3565 MDMin: 77 12:29:23 -4614.051527 0.2113 MDMin: 78 12:29:24 -4614.051545 0.9338 MDMin: 79 12:29:26 -4614.051550 0.3486 MDMin: 80 12:29:28 -4614.051555 0.2067 MDMin: 81 12:29:29 -4614.051570 0.9712 MDMin: 82 12:29:30 -4614.051575 0.3812 MDMin: 83 12:29:32 -4614.051578 0.2265 MDMin: 84 12:29:33 -4614.051590 0.8818 MDMin: 85 12:29:34 -4614.051594 0.3166 MDMin: 86 12:29:35 -4614.051597 0.1879 MDMin: 87 12:29:36 -4614.051607 0.9644 MDMin: 88 12:29:37 -4614.051611 0.4126 MDMin: 89 12:29:38 -4614.051613 0.2453 MDMin: 90 12:29:38 -4614.051621 0.8675 MDMin: 91 12:29:39 -4614.051623 0.2999 MDMin: 92 12:29:39 -4614.051626 0.1785 MDMin: 93 12:29:40 -4614.051633 0.9555 MDMin: 94 12:29:41 -4614.051636 0.4325 MDMin: 95 12:29:42 -4614.051638 0.2575 MDMin: 96 12:29:43 -4614.051643 0.8437 MDMin: 97 12:29:43 -4614.051645 0.2908 MDMin: 98 12:29:44 -4614.051646 0.1735 MDMin: 99 12:29:44 -4614.051651 0.9247 MDMin: 100 12:29:45 -4614.051653 0.4386 MDMin: 101 12:29:46 -4614.051655 0.2612 MDMin: 102 12:29:46 -4614.051659 0.7697 MDMin: 103 12:29:47 -4614.051660 0.2756 MDMin: 104 12:29:48 -4614.051661 0.1462 MDMin: 105 12:29:48 -4614.051665 0.8029 MDMin: 106 12:29:49 -4614.051666 0.4197 MDMin: 107 12:29:49 -4614.051667 0.2497 MDMin: 108 12:29:50 -4614.051670 0.7187 MDMin: 109 12:29:50 -4614.051671 0.2943 MDMin: 110 12:29:51 -4614.051672 0.1297 MDMin: 111 12:29:52 -4614.051674 0.5623 MDMin: 112 12:29:52 -4614.051675 0.3402 MDMin: 113 12:29:53 -4614.051676 0.1888 MDMin: 114 12:29:53 -4614.051678 0.6008 MDMin: 115 12:29:54 -4614.051679 0.3295 MDMin: 116 12:29:54 -4614.051680 0.1120 MDMin: 117 12:29:54 -4614.051681 0.4110 MDMin: 118 12:29:54 -4614.051682 0.3063 MDMin: 119 12:29:54 -4614.051683 0.1671 MDMin: 120 12:29:54 -4614.051684 0.0479 MDMin: 121 12:29:54 -4614.051684 0.0699 MDMin: 122 12:29:54 -4614.051686 0.0562 MDMin: 123 12:29:54 -4614.051687 0.1516 MDMin: 124 12:29:55 -4614.051688 0.1569 MDMin: 125 12:29:55 -4614.051688 0.1108 MDMin: 126 12:29:55 -4614.051689 0.0536 MDMin: 127 12:29:55 -4614.051690 0.1539 MDMin: 128 12:29:55 -4614.051691 0.2147 MDMin: 129 12:29:55 -4614.051691 0.2472 MDMin: 130 12:29:55 -4614.051692 0.2009 MDMin: 131 12:29:55 -4614.051692 0.2125 MDMin: 132 12:29:55 -4614.051693 0.1844 MDMin: 133 12:29:56 -4614.051693 0.2183 MDMin: 134 12:29:56 -4614.051694 0.2098 MDMin: 135 12:29:56 -4614.051694 0.2405 MDMin: 136 12:29:56 -4614.051695 0.2396 MDMin: 137 12:29:56 -4614.051695 1.2932 MDMin: 138 12:29:56 -4614.051696 5.5807 MDMin: 139 12:29:56 -4614.051697 9.0174 MDMin: 140 12:29:57 -4614.051697 1.3651 MDMin: 141 12:29:57 -4614.051697 0.9045 MDMin: 142 12:29:58 -4614.051699 0.8065 MDMin: 143 12:29:58 -4614.051699 0.3062 MDMin: 144 12:29:59 -4614.051700 0.2427 MDMin: 145 12:30:00 -4614.051701 0.1343 MDMin: 146 12:30:00 -4614.051702 0.2587 MDMin: 147 12:30:01 -4614.051702 0.2519 MDMin: 148 12:30:01 -4614.051702 0.1016 MDMin: 149 12:30:02 -4614.051703 0.0675 MDMin: 150 12:30:02 -4614.051703 0.1896 MDMin: 151 12:30:03 -4614.051704 0.1841 MDMin: 152 12:30:04 -4614.051704 0.0846 MDMin: 153 12:30:04 -4614.051704 0.0581 MDMin: 154 12:30:05 -4614.051705 0.0696 MDMin: 155 12:30:06 -4614.051705 0.2362 MDMin: 156 12:30:06 -4614.051706 0.2251 MDMin: 157 12:30:07 -4614.051706 0.1225 MDMin: 158 12:30:07 -4614.051706 0.0471 MDMin: 159 12:30:08 -4614.051707 0.1206 MDMin: 160 12:30:08 -4614.051707 0.1807 MDMin: 161 12:30:09 -4614.051707 0.1254 MDMin: 162 12:30:10 -4614.051707 0.0443 MDMin: 163 12:30:10 -4614.051708 0.1186 MDMin: 164 12:30:11 -4614.051708 0.1710 MDMin: 165 12:30:11 -4614.051708 0.1108 MDMin: 166 12:30:12 -4614.051709 0.0431 MDMin: 167 12:30:14 -4614.051709 0.1178 MDMin: 168 12:30:15 -4614.051709 0.1840 MDMin: 169 12:30:16 -4614.051709 0.3235 MDMin: 170 12:30:17 -4614.051710 1.5828 MDMin: 171 12:30:18 -4614.051710 6.0730 MDMin: 172 12:30:20 -4614.051710 9.6507 MDMin: 173 12:30:21 -4614.051710 1.8271 MDMin: 174 12:30:22 -4614.051708 1.0206 MDMin: 175 12:30:22 -4614.051704 0.8251 MDMin: 176 12:30:22 -4614.051703 0.4195 MDMin: 177 12:30:23 -4614.051700 0.3764 MDMin: 178 12:30:23 -4614.051699 0.2134 MDMin: 179 12:30:23 -4614.051697 0.2675 MDMin: 180 12:30:24 -4614.051696 0.2270 MDMin: 181 12:30:24 -4614.051695 0.0769 MDMin: 182 12:30:25 -4614.051694 0.0954 MDMin: 183 12:30:26 -4614.051694 0.1131 MDMin: 184 12:30:27 -4614.051694 0.0892 MDMin: 185 12:30:28 -4614.051693 0.0492 MDMin: 186 12:30:29 -4614.051693 0.2074 MDMin: 187 12:30:30 -4614.051693 0.2075 MDMin: 188 12:30:31 -4614.051693 0.1033 MDMin: 189 12:30:32 -4614.051693 0.0429 MDMin: 190 12:30:33 -4614.051693 0.1576 MDMin: 191 12:30:34 -4614.051693 0.2351 MDMin: 192 12:30:35 -4614.051693 0.1104 MDMin: 193 12:30:36 -4614.051693 0.0448 MDMin: 194 12:30:37 -4614.051693 0.1126 MDMin: 195 12:30:38 -4614.051694 0.2052 MDMin: 196 12:30:39 -4614.051694 0.1244 MDMin: 197 12:30:40 -4614.051694 0.0452 MDMin: 198 12:30:40 -4614.051694 0.1218 MDMin: 199 12:30:41 -4614.051695 0.1985 MDMin: 200 12:30:42 -4614.051695 0.1075 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4613.998705 Iterations: 17 Function evaluations: 34 Formation Energy: 3.7037078197863593 Migration Energy: 6.54142837271047 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 6.564818524276006, 3.7060475318487534] [4, 6.603352409394574, 3.7042762324763316] [5, 6.54142837271047, 3.7037078197863593] [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: [6.564818524276006, 6.603352409394574] Fitting Results: (array([ 6.63147173, -1.79963658]), 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: [6.603352409394574, 6.54142837271047] Fitting Results: (array([6.47645889, 8.12118514]), 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: [6.564818524276006, 6.603352409394574, 6.54142837271047] Fitting Results: (array([6.56501468, 0.23994027]), array([0.00192942]), 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: [3.7060475318487534, 3.7042762324763316] Fitting Results: (array([3.70298366, 0.08272447]), 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: [3.7042762324763316, 3.7037078197863593] Fitting Results: (array([3.70311145, 0.07454593]), 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: [3.7060475318487534, 3.7042762324763316, 3.7037078197863593] Fitting Results: (array([3.70303845, 0.08104308]), array([1.31124358e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [6.476458891599276, 0.08855578858280566] Vacancy Formation Energy: [3.7031114523739275, 7.300374974761326e-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" 6.476458891599276 "source-unit" "eV" "source-std-uncert-value" 0.08855578858280566 } "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" 5.432114839553833 "source-unit" "angstrom" } "host-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-c" { "source-value" 5.432114839553833 "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" 3.7031114523739275 "source-unit" "eV" "source-std-uncert-value" 7.300374974761326e-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" 5.432114839553833 "source-unit" "angstrom" } "host-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "host-c" { "source-value" 5.432114839553833 "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" -37.03098171103876 "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" 5.432114839553833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.432114839553833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.432114839553833 "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" ] } } ]