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 EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 diamond [5.43049778044] 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 22:51:45 -990.268150 4.4328 MDMin: 1 22:51:45 -990.380947 3.4870 MDMin: 2 22:51:45 -990.417641 5.4017 MDMin: 3 22:51:46 -991.392217 2.5872 MDMin: 4 22:51:46 -991.852192 3.7547 MDMin: 5 22:51:46 -993.069263 4.2025 MDMin: 6 22:51:46 -994.230875 1.7080 MDMin: 7 22:51:46 -994.972677 1.3103 MDMin: 8 22:51:46 -995.285316 1.1625 MDMin: 9 22:51:46 -995.361814 1.0652 MDMin: 10 22:51:46 -995.383447 0.9249 MDMin: 11 22:51:46 -995.393699 0.8825 MDMin: 12 22:51:46 -995.400141 0.8379 MDMin: 13 22:51:47 -995.404232 0.6731 MDMin: 14 22:51:47 -995.406911 0.7043 MDMin: 15 22:51:47 -995.408620 0.6215 MDMin: 16 22:51:47 -995.409524 0.5582 MDMin: 17 22:51:47 -995.409721 0.4541 MDMin: 18 22:51:47 -995.409336 0.3918 MDMin: 19 22:51:47 -995.408385 0.4050 MDMin: 20 22:51:47 -995.406901 0.3661 MDMin: 21 22:51:47 -995.405067 0.3070 MDMin: 22 22:51:47 -995.402989 0.2489 MDMin: 23 22:51:47 -995.400613 0.2420 MDMin: 24 22:51:48 -995.397963 0.2316 MDMin: 25 22:51:48 -995.395199 0.1955 MDMin: 26 22:51:48 -995.392378 0.1602 MDMin: 27 22:51:48 -995.389401 0.1391 MDMin: 28 22:51:48 -995.386258 0.1246 MDMin: 29 22:51:48 -995.383096 0.1068 MDMin: 30 22:51:48 -995.379948 0.0877 MDMin: 31 22:51:48 -995.376681 0.0793 MDMin: 32 22:51:48 -995.373301 0.0716 MDMin: 33 22:51:48 -995.369978 0.0644 MDMin: 34 22:51:48 -995.366708 0.0601 MDMin: 35 22:51:49 -995.363319 0.0601 MDMin: 36 22:51:49 -995.359854 0.0612 MDMin: 37 22:51:49 -995.356510 0.0619 MDMin: 38 22:51:49 -995.353229 0.0624 MDMin: 39 22:51:49 -995.349807 0.0628 MDMin: 40 22:51:49 -995.346344 0.0630 MDMin: 41 22:51:49 -995.343053 0.0631 MDMin: 42 22:51:49 -995.339814 0.0630 MDMin: 43 22:51:49 -995.336410 0.0629 MDMin: 44 22:51:49 -995.333000 0.0626 MDMin: 45 22:51:49 -995.329800 0.0623 MDMin: 46 22:51:49 -995.326632 0.0620 MDMin: 47 22:51:49 -995.323281 0.0616 MDMin: 48 22:51:49 -995.319956 0.0611 MDMin: 49 22:51:49 -995.316868 0.0606 MDMin: 50 22:51:50 -995.313788 0.0601 MDMin: 51 22:51:50 -995.310512 0.0596 MDMin: 52 22:51:50 -995.307294 0.0590 MDMin: 53 22:51:50 -995.304327 0.0585 MDMin: 54 22:51:50 -995.301346 0.0579 MDMin: 55 22:51:50 -995.298161 0.0573 MDMin: 56 22:51:50 -995.295060 0.0568 MDMin: 57 22:51:50 -995.292218 0.0562 MDMin: 58 22:51:50 -995.289340 0.0557 MDMin: 59 22:51:50 -995.286255 0.0551 MDMin: 60 22:51:50 -995.283277 0.0545 MDMin: 61 22:51:50 -995.280560 0.0540 MDMin: 62 22:51:50 -995.277787 0.0534 MDMin: 63 22:51:50 -995.274807 0.0529 MDMin: 64 22:51:51 -995.271952 0.0523 MDMin: 65 22:51:51 -995.269358 0.0518 MDMin: 66 22:51:51 -995.266689 0.0513 MDMin: 67 22:51:51 -995.263818 0.0508 MDMin: 68 22:51:51 -995.261086 0.0503 MDMin: 69 22:51:51 -995.258610 0.0498 MDMin: 70 22:51:51 -995.256046 0.0494 MDMin: 71 22:51:51 -995.253285 0.0489 MDMin: 72 22:51:51 -995.250674 0.0484 MDMin: 73 22:51:51 -995.248311 0.0480 MDMin: 74 22:51:51 -995.245850 0.0476 MDMin: 75 22:51:51 -995.243198 0.0471 MDMin: 76 22:51:52 -995.240705 0.0467 MDMin: 77 22:51:52 -995.238452 0.0463 MDMin: 78 22:51:52 -995.236092 0.0459 MDMin: 79 22:51:52 -995.233549 0.0455 MDMin: 80 22:51:52 -995.231170 0.0451 MDMin: 81 22:51:52 -995.229022 0.0448 MDMin: 82 22:51:52 -995.226761 0.0444 MDMin: 83 22:51:52 -995.224325 0.0440 MDMin: 84 22:51:52 -995.222056 0.0437 MDMin: 85 22:51:52 -995.220007 0.0434 MDMin: 86 22:51:52 -995.217843 0.0430 MDMin: 87 22:51:53 -995.215512 0.0427 MDMin: 88 22:51:53 -995.213348 0.0424 MDMin: 89 22:51:53 -995.211395 0.0421 MDMin: 90 22:51:53 -995.209324 0.0418 MDMin: 91 22:51:53 -995.207094 0.0415 MDMin: 92 22:51:53 -995.205031 0.0412 MDMin: 93 22:51:53 -995.203170 0.0409 MDMin: 94 22:51:53 -995.201189 0.0407 MDMin: 95 22:51:53 -995.199056 0.0404 MDMin: 96 22:51:53 -995.197091 0.0401 MDMin: 97 22:51:53 -995.195317 0.0399 MDMin: 98 22:51:53 -995.193422 0.0396 MDMin: 99 22:51:53 -995.191383 0.0394 MDMin: 100 22:51:53 -995.189510 0.0391 MDMin: 101 22:51:53 -995.187819 0.0389 MDMin: 102 22:51:54 -995.186007 0.0387 MDMin: 103 22:51:54 -995.184058 0.0385 MDMin: 104 22:51:54 -995.182273 0.0383 MDMin: 105 22:51:54 -995.180662 0.0381 MDMin: 106 22:51:54 -995.178929 0.0378 MDMin: 107 22:51:54 -995.177066 0.0376 MDMin: 108 22:51:54 -995.175365 0.0374 MDMin: 109 22:51:54 -995.173829 0.0372 MDMin: 110 22:51:54 -995.172171 0.0370 MDMin: 111 22:51:54 -995.170391 0.0368 MDMin: 112 22:51:54 -995.168770 0.0367 MDMin: 113 22:51:54 -995.167306 0.0365 MDMin: 114 22:51:54 -995.165720 0.0363 MDMin: 115 22:51:55 -995.164018 0.0361 MDMin: 116 22:51:55 -995.162473 0.0359 MDMin: 117 22:51:55 -995.161078 0.0358 MDMin: 118 22:51:55 -995.159561 0.0356 MDMin: 119 22:51:55 -995.157933 0.0354 MDMin: 120 22:51:55 -995.156460 0.0352 MDMin: 121 22:51:55 -995.155130 0.0351 MDMin: 122 22:51:55 -995.153679 0.0349 MDMin: 123 22:51:55 -995.152122 0.0348 MDMin: 124 22:51:55 -995.150718 0.0346 MDMin: 125 22:51:55 -995.149450 0.0344 MDMin: 126 22:51:55 -995.148061 0.0343 MDMin: 127 22:51:55 -995.146571 0.0341 MDMin: 128 22:51:55 -995.145233 0.0340 MDMin: 129 22:51:56 -995.144023 0.0338 MDMin: 130 22:51:56 -995.141860 0.6778 MDMin: 131 22:51:56 -995.139501 0.6237 MDMin: 132 22:51:56 -995.133213 0.7493 MDMin: 133 22:51:56 -995.125068 0.3385 MDMin: 134 22:51:56 -995.124379 0.1653 MDMin: 135 22:51:56 -995.120410 0.2033 MDMin: 136 22:51:56 -995.118186 0.0912 MDMin: 137 22:51:56 -995.115584 0.1040 MDMin: 138 22:51:56 -995.111855 0.4278 MDMin: 139 22:51:56 -995.109206 0.2008 MDMin: 140 22:51:56 -995.103446 0.0857 MDMin: 141 22:51:56 -995.101155 0.0512 MDMin: 142 22:51:56 -995.098353 0.0509 MDMin: 143 22:51:57 -995.093701 0.0518 MDMin: 144 22:51:57 -995.089545 0.0486 MDMin: 145 22:51:57 -995.087327 0.0477 MDMin: 146 22:51:57 -995.084306 0.0466 MDMin: 147 22:51:57 -995.079802 0.0451 MDMin: 148 22:51:57 -995.076317 0.0441 MDMin: 149 22:51:57 -995.074312 0.0436 MDMin: 150 22:51:57 -995.071458 0.0430 MDMin: 151 22:51:57 -995.067534 0.0423 MDMin: 152 22:51:57 -995.064667 0.0417 MDMin: 153 22:51:57 -995.062812 0.0414 MDMin: 154 22:51:57 -995.060077 0.0409 MDMin: 155 22:51:57 -995.056404 0.0406 MDMin: 156 22:51:57 -995.053728 0.0406 MDMin: 157 22:51:57 -995.051940 0.0406 MDMin: 158 22:51:58 -995.049243 0.0405 MDMin: 159 22:51:58 -995.045662 0.0402 MDMin: 160 22:51:58 -995.043086 0.0399 MDMin: 161 22:51:58 -995.041370 0.0397 MDMin: 162 22:51:58 -995.038724 0.0394 MDMin: 163 22:51:58 -995.035229 0.0389 MDMin: 164 22:51:58 -995.032753 0.0385 MDMin: 165 22:51:58 -995.031125 0.0383 MDMin: 166 22:51:58 -995.028546 0.0378 MDMin: 167 22:51:58 -995.025134 0.0372 MDMin: 168 22:51:58 -995.022763 0.0368 MDMin: 169 22:51:58 -995.021237 0.0365 MDMin: 170 22:51:58 -995.018634 0.7096 MDMin: 171 22:51:58 -995.016658 0.5380 MDMin: 172 22:51:58 -995.011139 0.3239 MDMin: 173 22:51:59 -995.010064 0.1684 MDMin: 174 22:51:59 -995.004780 0.3648 MDMin: 175 22:51:59 -995.002388 0.1346 MDMin: 176 22:51:59 -994.995841 0.0595 MDMin: 177 22:51:59 -994.992642 0.0403 MDMin: 178 22:51:59 -994.988549 0.0467 MDMin: 179 22:51:59 -994.986078 0.0398 MDMin: 180 22:51:59 -994.984168 0.0413 MDMin: 181 22:51:59 -994.980852 0.0403 MDMin: 182 22:51:59 -994.976962 0.0394 MDMin: 183 22:51:59 -994.974672 0.0387 MDMin: 184 22:51:59 -994.973001 0.0385 MDMin: 185 22:51:59 -994.969718 0.0379 MDMin: 186 22:51:59 -994.965468 0.0373 MDMin: 187 22:51:59 -994.963032 0.0368 MDMin: 188 22:51:59 -994.961654 0.0366 MDMin: 189 22:52:00 -994.958518 0.0363 MDMin: 190 22:52:00 -994.954017 0.0358 MDMin: 191 22:52:00 -994.951383 0.0353 MDMin: 192 22:52:00 -994.950193 0.0351 MDMin: 193 22:52:00 -994.947593 0.0348 MDMin: 194 22:52:00 -994.943761 0.0344 MDMin: 195 22:52:00 -994.941056 0.6667 MDMin: 196 22:52:00 -994.939477 0.4651 MDMin: 197 22:52:00 -994.934915 0.2701 MDMin: 198 22:52:00 -994.933958 0.1466 MDMin: 199 22:52:00 -994.929846 0.3530 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 994.913485 Iterations: 17 Function evaluations: 34 Formation Energy: 3.22763017535 Migration Energy: 1.59895503805 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:52:03 -2366.650950 4.3933 MDMin: 1 22:52:03 -2366.752486 3.4883 MDMin: 2 22:52:03 -2366.782516 5.4320 MDMin: 3 22:52:03 -2367.616298 2.5716 MDMin: 4 22:52:03 -2367.979720 3.8486 MDMin: 5 22:52:03 -2369.207039 4.8497 MDMin: 6 22:52:03 -2370.393707 1.8217 MDMin: 7 22:52:04 -2371.219611 1.3084 MDMin: 8 22:52:04 -2371.640540 1.5231 MDMin: 9 22:52:04 -2371.753954 0.8409 MDMin: 10 22:52:04 -2371.796791 0.8977 MDMin: 11 22:52:04 -2371.807501 1.0014 MDMin: 12 22:52:05 -2371.815989 1.0261 MDMin: 13 22:52:05 -2371.821428 0.7707 MDMin: 14 22:52:05 -2371.825090 0.8420 MDMin: 15 22:52:05 -2371.828025 0.7012 MDMin: 16 22:52:05 -2371.830333 0.7431 MDMin: 17 22:52:06 -2371.831856 0.4528 MDMin: 18 22:52:06 -2371.832672 0.4953 MDMin: 19 22:52:06 -2371.832929 0.4470 MDMin: 20 22:52:06 -2371.832624 0.4068 MDMin: 21 22:52:06 -2371.831808 0.3496 MDMin: 22 22:52:07 -2371.830625 0.2787 MDMin: 23 22:52:07 -2371.829093 0.2594 MDMin: 24 22:52:07 -2371.827193 0.2564 MDMin: 25 22:52:07 -2371.825034 0.2242 MDMin: 26 22:52:07 -2371.822719 0.1887 MDMin: 27 22:52:08 -2371.820217 0.1640 MDMin: 28 22:52:08 -2371.817485 0.1515 MDMin: 29 22:52:08 -2371.814616 0.1346 MDMin: 30 22:52:08 -2371.811696 0.1144 MDMin: 31 22:52:08 -2371.808667 0.0994 MDMin: 32 22:52:09 -2371.805483 0.0914 MDMin: 33 22:52:09 -2371.802249 0.0820 MDMin: 34 22:52:09 -2371.799032 0.0713 MDMin: 35 22:52:09 -2371.795743 0.0645 MDMin: 36 22:52:09 -2371.792345 0.0627 MDMin: 37 22:52:10 -2371.788958 0.0610 MDMin: 38 22:52:10 -2371.785629 0.0615 MDMin: 39 22:52:10 -2371.782241 0.0619 MDMin: 40 22:52:10 -2371.778770 0.0622 MDMin: 41 22:52:10 -2371.775357 0.0623 MDMin: 42 22:52:10 -2371.772024 0.0623 MDMin: 43 22:52:11 -2371.768626 0.0622 MDMin: 44 22:52:11 -2371.765165 0.0620 MDMin: 45 22:52:11 -2371.761801 0.0617 MDMin: 46 22:52:11 -2371.758522 0.0614 MDMin: 47 22:52:12 -2371.755167 0.0610 MDMin: 48 22:52:12 -2371.751766 0.0606 MDMin: 49 22:52:12 -2371.748493 0.0601 MDMin: 50 22:52:12 -2371.745301 0.0597 MDMin: 51 22:52:12 -2371.742018 0.0592 MDMin: 52 22:52:12 -2371.738707 0.0586 MDMin: 53 22:52:13 -2371.735548 0.0581 MDMin: 54 22:52:13 -2371.732460 0.0576 MDMin: 55 22:52:13 -2371.729267 0.0571 MDMin: 56 22:52:13 -2371.726064 0.0565 MDMin: 57 22:52:13 -2371.723030 0.0560 MDMin: 58 22:52:13 -2371.720056 0.0554 MDMin: 59 22:52:14 -2371.716964 0.0549 MDMin: 60 22:52:14 -2371.713878 0.0543 MDMin: 61 22:52:14 -2371.710975 0.0538 MDMin: 62 22:52:14 -2371.708117 0.0533 MDMin: 63 22:52:14 -2371.705132 0.0528 MDMin: 64 22:52:15 -2371.702169 0.0522 MDMin: 65 22:52:15 -2371.699397 0.0518 MDMin: 66 22:52:15 -2371.696655 0.0513 MDMin: 67 22:52:15 -2371.693780 0.0508 MDMin: 68 22:52:15 -2371.690942 0.0503 MDMin: 69 22:52:15 -2371.688299 0.0498 MDMin: 70 22:52:15 -2371.685671 0.0494 MDMin: 71 22:52:16 -2371.682907 0.0489 MDMin: 72 22:52:16 -2371.680193 0.0485 MDMin: 73 22:52:16 -2371.677674 0.0481 MDMin: 74 22:52:16 -2371.675159 0.0476 MDMin: 75 22:52:16 -2371.672505 0.0472 MDMin: 76 22:52:16 -2371.669912 0.0468 MDMin: 77 22:52:16 -2371.667514 0.0464 MDMin: 78 22:52:17 -2371.665107 0.0460 MDMin: 79 22:52:17 -2371.662562 0.0456 MDMin: 80 22:52:17 -2371.660086 0.0453 MDMin: 81 22:52:17 -2371.657805 0.0449 MDMin: 82 22:52:17 -2371.655502 0.0446 MDMin: 83 22:52:17 -2371.653063 0.0442 MDMin: 84 22:52:17 -2371.650702 0.0439 MDMin: 85 22:52:18 -2371.648530 0.0436 MDMin: 86 22:52:18 -2371.646329 0.0433 MDMin: 87 22:52:18 -2371.643992 0.0429 MDMin: 88 22:52:18 -2371.641741 0.0426 MDMin: 89 22:52:18 -2371.639675 0.0423 MDMin: 90 22:52:18 -2371.637570 0.0421 MDMin: 91 22:52:18 -2371.635334 0.0418 MDMin: 92 22:52:19 -2371.633188 0.0415 MDMin: 93 22:52:19 -2371.631222 0.0412 MDMin: 94 22:52:19 -2371.629210 0.0410 MDMin: 95 22:52:19 -2371.627071 0.0407 MDMin: 96 22:52:19 -2371.625026 0.0405 MDMin: 97 22:52:19 -2371.623154 0.0402 MDMin: 98 22:52:20 -2371.621232 0.0400 MDMin: 99 22:52:20 -2371.619185 0.0397 MDMin: 100 22:52:20 -2371.617237 0.0395 MDMin: 101 22:52:20 -2371.615455 0.0393 MDMin: 102 22:52:20 -2371.613618 0.0391 MDMin: 103 22:52:20 -2371.611662 0.0389 MDMin: 104 22:52:21 -2371.609804 0.0386 MDMin: 105 22:52:21 -2371.608109 0.0384 MDMin: 106 22:52:21 -2371.606353 0.0382 MDMin: 107 22:52:21 -2371.604483 0.0380 MDMin: 108 22:52:21 -2371.602713 0.0378 MDMin: 109 22:52:22 -2371.601098 0.0377 MDMin: 110 22:52:22 -2371.599421 0.0375 MDMin: 111 22:52:22 -2371.597633 0.0373 MDMin: 112 22:52:22 -2371.595946 0.0371 MDMin: 113 22:52:22 -2371.594408 0.0369 MDMin: 114 22:52:22 -2371.592806 0.0367 MDMin: 115 22:52:23 -2371.591097 0.0365 MDMin: 116 22:52:23 -2371.589489 0.0364 MDMin: 117 22:52:23 -2371.588024 0.0362 MDMin: 118 22:52:23 -2371.586493 0.0360 MDMin: 119 22:52:23 -2371.584859 0.0358 MDMin: 120 22:52:23 -2371.583041 0.6945 MDMin: 121 22:52:23 -2371.580505 0.6488 MDMin: 122 22:52:24 -2371.574117 0.7752 MDMin: 123 22:52:24 -2371.565806 0.4108 MDMin: 124 22:52:24 -2371.565047 0.1922 MDMin: 125 22:52:24 -2371.560715 0.2415 MDMin: 126 22:52:24 -2371.559027 0.1240 MDMin: 127 22:52:24 -2371.555673 0.0881 MDMin: 128 22:52:24 -2371.549848 0.4540 MDMin: 129 22:52:24 -2371.547367 0.2327 MDMin: 130 22:52:25 -2371.542201 0.0907 MDMin: 131 22:52:25 -2371.539940 0.0538 MDMin: 132 22:52:25 -2371.536811 0.0601 MDMin: 133 22:52:25 -2371.531999 0.0562 MDMin: 134 22:52:25 -2371.528186 0.0533 MDMin: 135 22:52:25 -2371.526019 0.0521 MDMin: 136 22:52:25 -2371.522287 0.0502 MDMin: 137 22:52:26 -2371.516997 0.0481 MDMin: 138 22:52:26 -2371.513532 0.0469 MDMin: 139 22:52:26 -2371.511658 0.0464 MDMin: 140 22:52:26 -2371.507613 0.0454 MDMin: 141 22:52:26 -2371.501636 0.0441 MDMin: 142 22:52:26 -2371.498001 0.0432 MDMin: 143 22:52:27 -2371.496446 0.0429 MDMin: 144 22:52:27 -2371.492473 0.0424 MDMin: 145 22:52:27 -2371.486349 0.0423 MDMin: 146 22:52:27 -2371.482431 0.0419 MDMin: 147 22:52:27 -2371.480965 0.0417 MDMin: 148 22:52:27 -2371.478061 0.0414 MDMin: 149 22:52:27 -2371.473297 0.0407 MDMin: 150 22:52:28 -2371.469659 0.0401 MDMin: 151 22:52:28 -2371.468095 0.0398 MDMin: 152 22:52:28 -2371.465889 0.0395 MDMin: 153 22:52:28 -2371.462067 0.0388 MDMin: 154 22:52:28 -2371.458564 0.0381 MDMin: 155 22:52:28 -2371.456634 0.7353 MDMin: 156 22:52:28 -2371.454570 0.5542 MDMin: 157 22:52:29 -2371.448906 0.3501 MDMin: 158 22:52:29 -2371.447814 0.1777 MDMin: 159 22:52:29 -2371.442681 0.3751 MDMin: 160 22:52:29 -2371.440218 0.1355 MDMin: 161 22:52:29 -2371.433620 0.0588 MDMin: 162 22:52:29 -2371.430110 0.0456 MDMin: 163 22:52:29 -2371.426350 0.0495 MDMin: 164 22:52:30 -2371.424000 0.0421 MDMin: 165 22:52:30 -2371.421768 0.0437 MDMin: 166 22:52:30 -2371.418507 0.0421 MDMin: 167 22:52:30 -2371.415224 0.0417 MDMin: 168 22:52:30 -2371.413056 0.0408 MDMin: 169 22:52:30 -2371.410932 0.0404 MDMin: 170 22:52:31 -2371.407758 0.0398 MDMin: 171 22:52:31 -2371.404524 0.0392 MDMin: 172 22:52:31 -2371.402427 0.0388 MDMin: 173 22:52:31 -2371.400476 0.0385 MDMin: 174 22:52:31 -2371.397476 0.0381 MDMin: 175 22:52:31 -2371.394287 0.0376 MDMin: 176 22:52:32 -2371.392248 0.0372 MDMin: 177 22:52:32 -2371.390503 0.0370 MDMin: 178 22:52:32 -2371.387692 0.0366 MDMin: 179 22:52:32 -2371.384251 0.6734 MDMin: 180 22:52:32 -2371.382592 0.4506 MDMin: 181 22:52:32 -2371.377656 0.2927 MDMin: 182 22:52:33 -2371.376661 0.1544 MDMin: 183 22:52:33 -2371.372206 0.3604 MDMin: 184 22:52:33 -2371.370112 0.1334 MDMin: 185 22:52:33 -2371.364392 0.0588 MDMin: 186 22:52:33 -2371.361671 0.0406 MDMin: 187 22:52:33 -2371.358969 0.0459 MDMin: 188 22:52:34 -2371.356866 0.0426 MDMin: 189 22:52:34 -2371.354433 0.0428 MDMin: 190 22:52:34 -2371.351451 0.0412 MDMin: 191 22:52:34 -2371.348888 0.0408 MDMin: 192 22:52:34 -2371.346890 0.0400 MDMin: 193 22:52:34 -2371.344474 0.0394 MDMin: 194 22:52:35 -2371.341609 0.0387 MDMin: 195 22:52:35 -2371.339250 0.0382 MDMin: 196 22:52:35 -2371.337397 0.0379 MDMin: 197 22:52:35 -2371.335114 0.0375 MDMin: 198 22:52:35 -2371.332443 0.0370 MDMin: 199 22:52:35 -2371.330279 0.0367 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2371.318951 Iterations: 18 Function evaluations: 36 Formation Energy: 3.2259482649 Migration Energy: 1.58150114345 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:52:39 -4635.828437 4.3922 MDMin: 1 22:52:39 -4635.928644 3.4882 MDMin: 2 22:52:39 -4635.957454 5.4370 MDMin: 3 22:52:39 -4636.758704 2.5709 MDMin: 4 22:52:40 -4637.105657 3.9013 MDMin: 5 22:52:40 -4638.335574 4.9718 MDMin: 6 22:52:40 -4639.531150 1.8527 MDMin: 7 22:52:41 -4640.371484 1.3284 MDMin: 8 22:52:41 -4640.812543 1.5343 MDMin: 9 22:52:41 -4640.929004 0.8377 MDMin: 10 22:52:42 -4640.981908 0.8613 MDMin: 11 22:52:42 -4640.992782 1.0450 MDMin: 12 22:52:42 -4641.001369 1.0402 MDMin: 13 22:52:43 -4641.006908 0.8404 MDMin: 14 22:52:43 -4641.010706 0.8483 MDMin: 15 22:52:43 -4641.013780 0.6974 MDMin: 16 22:52:44 -4641.016256 0.7594 MDMin: 17 22:52:44 -4641.017984 0.4634 MDMin: 18 22:52:44 -4641.019022 0.5360 MDMin: 19 22:52:44 -4641.019519 0.4662 MDMin: 20 22:52:45 -4641.019485 0.4092 MDMin: 21 22:52:45 -4641.018953 0.3610 MDMin: 22 22:52:45 -4641.018047 0.2872 MDMin: 23 22:52:46 -4641.016794 0.2673 MDMin: 24 22:52:46 -4641.015186 0.2636 MDMin: 25 22:52:46 -4641.013315 0.2304 MDMin: 26 22:52:46 -4641.011266 0.1965 MDMin: 27 22:52:47 -4641.009019 0.1729 MDMin: 28 22:52:47 -4641.006544 0.1605 MDMin: 29 22:52:47 -4641.003920 0.1435 MDMin: 30 22:52:48 -4641.001215 0.1242 MDMin: 31 22:52:48 -4640.998391 0.1095 MDMin: 32 22:52:48 -4640.995418 0.1015 MDMin: 33 22:52:48 -4640.992375 0.0920 MDMin: 34 22:52:49 -4640.989315 0.0817 MDMin: 35 22:52:49 -4640.986181 0.0733 MDMin: 36 22:52:49 -4640.982949 0.0689 MDMin: 37 22:52:50 -4640.979701 0.0631 MDMin: 38 22:52:50 -4640.976475 0.0602 MDMin: 39 22:52:50 -4640.973200 0.0606 MDMin: 40 22:52:50 -4640.969858 0.0608 MDMin: 41 22:52:51 -4640.966539 0.0609 MDMin: 42 22:52:51 -4640.963265 0.0608 MDMin: 43 22:52:51 -4640.959952 0.0607 MDMin: 44 22:52:51 -4640.956594 0.0605 MDMin: 45 22:52:52 -4640.953286 0.0602 MDMin: 46 22:52:52 -4640.950036 0.0599 MDMin: 47 22:52:52 -4640.946750 0.0595 MDMin: 48 22:52:53 -4640.943433 0.0591 MDMin: 49 22:52:53 -4640.940188 0.0587 MDMin: 50 22:52:53 -4640.937006 0.0582 MDMin: 51 22:52:54 -4640.933784 0.0577 MDMin: 52 22:52:54 -4640.930544 0.0572 MDMin: 53 22:52:54 -4640.927393 0.0567 MDMin: 54 22:52:54 -4640.924305 0.0562 MDMin: 55 22:52:55 -4640.921170 0.0557 MDMin: 56 22:52:55 -4640.918029 0.0552 MDMin: 57 22:52:55 -4640.914991 0.0547 MDMin: 58 22:52:55 -4640.912009 0.0542 MDMin: 59 22:52:56 -4640.908975 0.0537 MDMin: 60 22:52:56 -4640.905945 0.0531 MDMin: 61 22:52:56 -4640.903028 0.0526 MDMin: 62 22:52:56 -4640.900161 0.0522 MDMin: 63 22:52:57 -4640.897234 0.0517 MDMin: 64 22:52:57 -4640.894321 0.0512 MDMin: 65 22:52:57 -4640.891529 0.0507 MDMin: 66 22:52:57 -4640.888778 0.0503 MDMin: 67 22:52:58 -4640.885961 0.0498 MDMin: 68 22:52:58 -4640.883167 0.0493 MDMin: 69 22:52:58 -4640.880501 0.0489 MDMin: 70 22:52:59 -4640.877865 0.0485 MDMin: 71 22:52:59 -4640.875159 0.0481 MDMin: 72 22:52:59 -4640.872485 0.0477 MDMin: 73 22:53:00 -4640.869941 0.0473 MDMin: 74 22:53:00 -4640.867418 0.0469 MDMin: 75 22:53:00 -4640.864822 0.0465 MDMin: 76 22:53:01 -4640.862266 0.0461 MDMin: 77 22:53:01 -4640.859842 0.0457 MDMin: 78 22:53:01 -4640.857429 0.0454 MDMin: 79 22:53:01 -4640.854941 0.0450 MDMin: 80 22:53:02 -4640.852500 0.0447 MDMin: 81 22:53:02 -4640.850191 0.0444 MDMin: 82 22:53:03 -4640.847885 0.0441 MDMin: 83 22:53:03 -4640.845501 0.0437 MDMin: 84 22:53:03 -4640.843173 0.0434 MDMin: 85 22:53:03 -4640.840975 0.0431 MDMin: 86 22:53:04 -4640.838770 0.0428 MDMin: 87 22:53:04 -4640.836489 0.0425 MDMin: 88 22:53:04 -4640.834269 0.0423 MDMin: 89 22:53:04 -4640.832176 0.0420 MDMin: 90 22:53:05 -4640.830070 0.0417 MDMin: 91 22:53:05 -4640.827888 0.0415 MDMin: 92 22:53:05 -4640.825771 0.0412 MDMin: 93 22:53:06 -4640.823779 0.0410 MDMin: 94 22:53:06 -4640.821768 0.0407 MDMin: 95 22:53:06 -4640.819680 0.0405 MDMin: 96 22:53:06 -4640.817663 0.0402 MDMin: 97 22:53:06 -4640.815767 0.0400 MDMin: 98 22:53:07 -4640.813846 0.0398 MDMin: 99 22:53:07 -4640.811850 0.0396 MDMin: 100 22:53:07 -4640.809927 0.0394 MDMin: 101 22:53:07 -4640.808123 0.0392 MDMin: 102 22:53:08 -4640.806288 0.0390 MDMin: 103 22:53:08 -4640.804380 0.0387 MDMin: 104 22:53:08 -4640.802548 0.0385 MDMin: 105 22:53:08 -4640.800830 0.0384 MDMin: 106 22:53:08 -4640.799077 0.0382 MDMin: 107 22:53:09 -4640.797253 0.0380 MDMin: 108 22:53:09 -4640.795507 0.0378 MDMin: 109 22:53:09 -4640.793872 0.0376 MDMin: 110 22:53:10 -4640.792197 0.0374 MDMin: 111 22:53:10 -4640.790454 0.0372 MDMin: 112 22:53:10 -4640.788790 0.0370 MDMin: 113 22:53:10 -4640.787233 0.0369 MDMin: 114 22:53:11 -4640.785633 0.0367 MDMin: 115 22:53:11 -4640.783558 0.7009 MDMin: 116 22:53:11 -4640.780949 0.6578 MDMin: 117 22:53:11 -4640.774502 0.7835 MDMin: 118 22:53:12 -4640.766091 0.4361 MDMin: 119 22:53:12 -4640.765301 0.2009 MDMin: 120 22:53:12 -4640.760834 0.2543 MDMin: 121 22:53:12 -4640.759234 0.1375 MDMin: 122 22:53:13 -4640.755503 0.4326 MDMin: 123 22:53:13 -4640.752447 0.1657 MDMin: 124 22:53:13 -4640.745895 0.0720 MDMin: 125 22:53:14 -4640.742982 0.0461 MDMin: 126 22:53:14 -4640.740847 0.0497 MDMin: 127 22:53:14 -4640.736210 0.0522 MDMin: 128 22:53:14 -4640.729642 0.0485 MDMin: 129 22:53:15 -4640.726203 0.0477 MDMin: 130 22:53:15 -4640.724615 0.0473 MDMin: 131 22:53:16 -4640.719541 0.0462 MDMin: 132 22:53:16 -4640.711656 0.0446 MDMin: 133 22:53:16 -4640.705790 0.0433 MDMin: 134 22:53:16 -4640.704113 0.0430 MDMin: 135 22:53:17 -4640.700031 0.0425 MDMin: 136 22:53:17 -4640.693334 0.0425 MDMin: 137 22:53:18 -4640.687254 0.0420 MDMin: 138 22:53:18 -4640.685426 0.0419 MDMin: 139 22:53:18 -4640.683718 0.0417 MDMin: 140 22:53:18 -4640.679524 0.0412 MDMin: 141 22:53:19 -4640.673171 0.0404 MDMin: 142 22:53:19 -4640.668511 0.7294 MDMin: 143 22:53:20 -4640.666533 0.5504 MDMin: 144 22:53:20 -4640.661323 0.2893 MDMin: 145 22:53:20 -4640.660155 0.1578 MDMin: 146 22:53:20 -4640.654639 0.3810 MDMin: 147 22:53:21 -4640.652119 0.1477 MDMin: 148 22:53:21 -4640.645829 0.0679 MDMin: 149 22:53:21 -4640.643703 0.0457 MDMin: 150 22:53:22 -4640.640978 0.0445 MDMin: 151 22:53:22 -4640.637283 0.0460 MDMin: 152 22:53:22 -4640.634214 0.0450 MDMin: 153 22:53:23 -4640.632010 0.0441 MDMin: 154 22:53:23 -4640.628971 0.0433 MDMin: 155 22:53:23 -4640.625154 0.0422 MDMin: 156 22:53:24 -4640.622263 0.0415 MDMin: 157 22:53:24 -4640.620194 0.0411 MDMin: 158 22:53:24 -4640.617194 0.0405 MDMin: 159 22:53:25 -4640.613477 0.0399 MDMin: 160 22:53:25 -4640.610791 0.0394 MDMin: 161 22:53:25 -4640.608905 0.0391 MDMin: 162 22:53:26 -4640.606061 0.0387 MDMin: 163 22:53:26 -4640.602537 0.0383 MDMin: 164 22:53:26 -4640.600082 0.0379 MDMin: 165 22:53:27 -4640.598390 0.0377 MDMin: 166 22:53:27 -4640.595424 0.6747 MDMin: 167 22:53:27 -4640.593633 0.4356 MDMin: 168 22:53:28 -4640.588210 0.3063 MDMin: 169 22:53:28 -4640.587182 0.1592 MDMin: 170 22:53:28 -4640.582476 0.3650 MDMin: 171 22:53:29 -4640.580285 0.1319 MDMin: 172 22:53:29 -4640.574414 0.0561 MDMin: 173 22:53:29 -4640.571259 0.0453 MDMin: 174 22:53:30 -4640.568421 0.0494 MDMin: 175 22:53:30 -4640.566295 0.0440 MDMin: 176 22:53:30 -4640.563755 0.0444 MDMin: 177 22:53:31 -4640.560707 0.0424 MDMin: 178 22:53:31 -4640.558190 0.0421 MDMin: 179 22:53:31 -4640.556196 0.0412 MDMin: 180 22:53:32 -4640.553674 0.0406 MDMin: 181 22:53:32 -4640.550708 0.0398 MDMin: 182 22:53:32 -4640.548341 0.0393 MDMin: 183 22:53:32 -4640.546459 0.0389 MDMin: 184 22:53:33 -4640.544015 0.0385 MDMin: 185 22:53:33 -4640.541157 0.0380 MDMin: 186 22:53:33 -4640.538925 0.0376 MDMin: 187 22:53:33 -4640.537162 0.0373 MDMin: 188 22:53:34 -4640.534801 0.6343 MDMin: 189 22:53:34 -4640.533281 0.3809 MDMin: 190 22:53:34 -4640.528398 0.2700 MDMin: 191 22:53:34 -4640.527478 0.1440 MDMin: 192 22:53:35 -4640.523261 0.3552 MDMin: 193 22:53:35 -4640.521370 0.1301 MDMin: 194 22:53:35 -4640.516176 0.0555 MDMin: 195 22:53:36 -4640.513441 0.0440 MDMin: 196 22:53:36 -4640.511033 0.0473 MDMin: 197 22:53:36 -4640.509080 0.0432 MDMin: 198 22:53:37 -4640.506631 0.0433 MDMin: 199 22:53:37 -4640.503802 0.0414 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4640.491903 Iterations: 17 Function evaluations: 34 Formation Energy: 3.22540240356 Migration Energy: 1.58655763061 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.5989550380461424, 3.2276301753518055] [4, 1.581501143451078, 3.225948264903309] [5, 1.586557630612333, 3.2254024035564726] [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: [1.5989550380461424, 1.581501143451078] Fitting Results: (array([1.56876452, 0.81514405]), 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: [1.581501143451078, 1.586557630612333] Fitting Results: (array([ 1.5918628 , -0.66314586]), 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: [1.5989550380461424, 1.581501143451078, 1.586557630612333] Fitting Results: (array([1.5786672 , 0.51122912]), array([4.284014e-05]), 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: [3.2276301753518055, 3.225948264903309] Fitting Results: (array([3.22472092, 0.07854976]), 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: [3.225948264903309, 3.2254024035564726] Fitting Results: (array([3.2248297 , 0.07158837]), 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: [3.2276301753518055, 3.225948264903309, 3.2254024035564726] Fitting Results: (array([3.22476756, 0.0771186 ]), array([9.50000042e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.5918627974700421, 0.013195607326408227] Vacancy Formation Energy: [3.224829696569626, 6.361250966340673e-05] FIRE Uncertainty: 1.36116750582e-05 [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" 1.5918627974700421 "source-unit" "eV" "source-std-uncert-value" 0.013195607326408227 } "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" 5.43049778044 "source-unit" "angstrom" } "host-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-c" { "source-value" 5.43049778044 "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" 3.224829696569626 "source-unit" "eV" "source-std-uncert-value" 6.361250966340673e-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" 5.43049778044 "source-unit" "angstrom" } "host-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "host-c" { "source-value" 5.43049778044 "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" -37.19963053168734 "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" 5.43049778044 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43049778044 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43049778044 "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" ] } } ]