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_JustoBazantKaxiras_1998_Si__MO_958932894036_002 diamond [5.430497780442239] 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 12:15:34 -990.269700 4.4303 MDMin: 1 12:15:34 -990.385554 3.4861 MDMin: 2 12:15:34 -990.422973 5.4064 MDMin: 3 12:15:34 -991.402733 2.5989 MDMin: 4 12:15:34 -991.880013 3.7537 MDMin: 5 12:15:34 -993.100876 4.1428 MDMin: 6 12:15:34 -994.270332 1.6879 MDMin: 7 12:15:34 -994.997104 1.3147 MDMin: 8 12:15:34 -995.292651 1.1431 MDMin: 9 12:15:35 -995.362523 1.0805 MDMin: 10 12:15:35 -995.383819 0.8797 MDMin: 11 12:15:35 -995.393852 0.8746 MDMin: 12 12:15:35 -995.400120 0.8031 MDMin: 13 12:15:35 -995.404101 0.6933 MDMin: 14 12:15:35 -995.406707 0.7041 MDMin: 15 12:15:35 -995.408356 0.6187 MDMin: 16 12:15:35 -995.409209 0.5552 MDMin: 17 12:15:35 -995.409369 0.4496 MDMin: 18 12:15:35 -995.408955 0.3917 MDMin: 19 12:15:35 -995.407978 0.4041 MDMin: 20 12:15:35 -995.406473 0.3642 MDMin: 21 12:15:35 -995.404626 0.3057 MDMin: 22 12:15:35 -995.402537 0.2473 MDMin: 23 12:15:35 -995.400148 0.2415 MDMin: 24 12:15:35 -995.397489 0.2315 MDMin: 25 12:15:35 -995.394723 0.1948 MDMin: 26 12:15:35 -995.391900 0.1598 MDMin: 27 12:15:35 -995.388921 0.1390 MDMin: 28 12:15:36 -995.385778 0.1245 MDMin: 29 12:15:36 -995.382621 0.1064 MDMin: 30 12:15:36 -995.379478 0.0876 MDMin: 31 12:15:36 -995.376213 0.0795 MDMin: 32 12:15:36 -995.372837 0.0719 MDMin: 33 12:15:36 -995.369524 0.0646 MDMin: 34 12:15:36 -995.366260 0.0600 MDMin: 35 12:15:36 -995.362872 0.0601 MDMin: 36 12:15:36 -995.359413 0.0611 MDMin: 37 12:15:36 -995.356079 0.0619 MDMin: 38 12:15:36 -995.352803 0.0624 MDMin: 39 12:15:36 -995.349382 0.0628 MDMin: 40 12:15:36 -995.345925 0.0630 MDMin: 41 12:15:36 -995.342645 0.0630 MDMin: 42 12:15:36 -995.339410 0.0630 MDMin: 43 12:15:36 -995.336007 0.0628 MDMin: 44 12:15:36 -995.332604 0.0626 MDMin: 45 12:15:36 -995.329415 0.0623 MDMin: 46 12:15:36 -995.326249 0.0619 MDMin: 47 12:15:36 -995.322898 0.0615 MDMin: 48 12:15:36 -995.319582 0.0611 MDMin: 49 12:15:37 -995.316504 0.0606 MDMin: 50 12:15:37 -995.313425 0.0601 MDMin: 51 12:15:37 -995.310149 0.0595 MDMin: 52 12:15:37 -995.306940 0.0590 MDMin: 53 12:15:37 -995.303984 0.0585 MDMin: 54 12:15:37 -995.301002 0.0579 MDMin: 55 12:15:37 -995.297817 0.0573 MDMin: 56 12:15:37 -995.294726 0.0567 MDMin: 57 12:15:37 -995.291894 0.0562 MDMin: 58 12:15:37 -995.289015 0.0556 MDMin: 59 12:15:37 -995.285930 0.0550 MDMin: 60 12:15:37 -995.282962 0.0545 MDMin: 61 12:15:37 -995.280255 0.0539 MDMin: 62 12:15:37 -995.277479 0.0534 MDMin: 63 12:15:37 -995.274500 0.0528 MDMin: 64 12:15:37 -995.271656 0.0523 MDMin: 65 12:15:37 -995.269070 0.0518 MDMin: 66 12:15:37 -995.266399 0.0513 MDMin: 67 12:15:37 -995.263528 0.0508 MDMin: 68 12:15:38 -995.260807 0.0503 MDMin: 69 12:15:38 -995.258339 0.0498 MDMin: 70 12:15:38 -995.255772 0.0493 MDMin: 71 12:15:38 -995.253010 0.0488 MDMin: 72 12:15:38 -995.250411 0.0484 MDMin: 73 12:15:38 -995.248056 0.0480 MDMin: 74 12:15:38 -995.245591 0.0475 MDMin: 75 12:15:38 -995.242940 0.0471 MDMin: 76 12:15:38 -995.240458 0.0467 MDMin: 77 12:15:38 -995.238211 0.0463 MDMin: 78 12:15:38 -995.235848 0.0459 MDMin: 79 12:15:38 -995.233306 0.0455 MDMin: 80 12:15:38 -995.230937 0.0451 MDMin: 81 12:15:38 -995.228795 0.0448 MDMin: 82 12:15:38 -995.226530 0.0444 MDMin: 83 12:15:38 -995.224095 0.0440 MDMin: 84 12:15:38 -995.221837 0.0437 MDMin: 85 12:15:39 -995.219795 0.0433 MDMin: 86 12:15:39 -995.217626 0.0430 MDMin: 87 12:15:39 -995.215295 0.0427 MDMin: 88 12:15:39 -995.213142 0.0424 MDMin: 89 12:15:39 -995.211195 0.0421 MDMin: 90 12:15:39 -995.209120 0.0418 MDMin: 91 12:15:39 -995.206890 0.0415 MDMin: 92 12:15:39 -995.204838 0.0412 MDMin: 93 12:15:39 -995.202983 0.0409 MDMin: 94 12:15:39 -995.200997 0.0407 MDMin: 95 12:15:40 -995.198865 0.0404 MDMin: 96 12:15:40 -995.196909 0.0401 MDMin: 97 12:15:40 -995.195141 0.0399 MDMin: 98 12:15:41 -995.193242 0.0396 MDMin: 99 12:15:41 -995.191203 0.0394 MDMin: 100 12:15:41 -995.189340 0.0391 MDMin: 101 12:15:41 -995.187655 0.0389 MDMin: 102 12:15:41 -995.185838 0.0387 MDMin: 103 12:15:41 -995.183890 0.0384 MDMin: 104 12:15:41 -995.182114 0.0382 MDMin: 105 12:15:41 -995.180508 0.0380 MDMin: 106 12:15:41 -995.178771 0.0378 MDMin: 107 12:15:41 -995.176908 0.0376 MDMin: 108 12:15:41 -995.175216 0.0374 MDMin: 109 12:15:42 -995.173686 0.0372 MDMin: 110 12:15:42 -995.172024 0.0370 MDMin: 111 12:15:42 -995.170243 0.0368 MDMin: 112 12:15:42 -995.168631 0.0366 MDMin: 113 12:15:42 -995.167173 0.0365 MDMin: 114 12:15:42 -995.165583 0.0363 MDMin: 115 12:15:42 -995.163880 0.0361 MDMin: 116 12:15:42 -995.162344 0.0359 MDMin: 117 12:15:42 -995.160954 0.0357 MDMin: 118 12:15:42 -995.159433 0.0356 MDMin: 119 12:15:42 -995.157804 0.0354 MDMin: 120 12:15:43 -995.156341 0.0352 MDMin: 121 12:15:43 -995.155015 0.0351 MDMin: 122 12:15:43 -995.153560 0.0349 MDMin: 123 12:15:43 -995.152002 0.0347 MDMin: 124 12:15:44 -995.150607 0.0346 MDMin: 125 12:15:44 -995.149343 0.0344 MDMin: 126 12:15:44 -995.147951 0.0343 MDMin: 127 12:15:45 -995.146460 0.0341 MDMin: 128 12:15:45 -995.145130 0.0339 MDMin: 129 12:15:46 -995.143925 0.0338 MDMin: 130 12:15:46 -995.141115 0.6772 MDMin: 131 12:15:46 -995.138758 0.6237 MDMin: 132 12:15:46 -995.132475 0.7493 MDMin: 133 12:15:46 -995.124334 0.3385 MDMin: 134 12:15:46 -995.123644 0.1653 MDMin: 135 12:15:47 -995.119681 0.2032 MDMin: 136 12:15:47 -995.117440 0.0921 MDMin: 137 12:15:47 -995.114835 0.1043 MDMin: 138 12:15:47 -995.111512 0.0728 MDMin: 139 12:15:47 -995.107964 0.4481 MDMin: 140 12:15:47 -995.105452 0.2276 MDMin: 141 12:15:47 -995.099656 0.1016 MDMin: 142 12:15:48 -995.097538 0.0588 MDMin: 143 12:15:48 -995.094172 0.0569 MDMin: 144 12:15:49 -995.089363 0.0529 MDMin: 145 12:15:49 -995.086126 0.0513 MDMin: 146 12:15:49 -995.084132 0.0501 MDMin: 147 12:15:50 -995.080185 0.0482 MDMin: 148 12:15:50 -995.075007 0.0462 MDMin: 149 12:15:50 -995.072224 0.0452 MDMin: 150 12:15:51 -995.070645 0.0448 MDMin: 151 12:15:51 -995.066637 0.0438 MDMin: 152 12:15:52 -995.060948 0.0426 MDMin: 153 12:15:52 -995.058036 0.0419 MDMin: 154 12:15:53 -995.056622 0.0416 MDMin: 155 12:15:53 -995.052957 0.0414 MDMin: 156 12:15:54 -995.047140 0.0412 MDMin: 157 12:15:54 -995.043194 0.0408 MDMin: 158 12:15:54 -995.041694 0.0406 MDMin: 159 12:15:55 -995.039289 0.0403 MDMin: 160 12:15:55 -995.035026 0.0397 MDMin: 161 12:15:55 -995.031211 0.0391 MDMin: 162 12:15:56 -995.029483 0.0387 MDMin: 163 12:15:56 -995.027808 0.0384 MDMin: 164 12:15:56 -995.024306 0.0378 MDMin: 165 12:15:57 -995.019984 0.0370 MDMin: 166 12:15:57 -995.017790 0.0366 MDMin: 167 12:15:58 -995.016584 0.0363 MDMin: 168 12:15:58 -995.012573 0.7135 MDMin: 169 12:15:59 -995.010667 0.5538 MDMin: 170 12:15:59 -995.005318 0.3212 MDMin: 171 12:16:00 -995.004262 0.1675 MDMin: 172 12:16:00 -994.999742 0.3648 MDMin: 173 12:16:01 -994.997386 0.1350 MDMin: 174 12:16:01 -994.990889 0.0607 MDMin: 175 12:16:01 -994.987652 0.0413 MDMin: 176 12:16:01 -994.982896 0.0466 MDMin: 177 12:16:02 -994.979710 0.0365 MDMin: 178 12:16:02 -994.977788 0.0411 MDMin: 179 12:16:02 -994.974439 0.0391 MDMin: 180 12:16:02 -994.970424 0.0392 MDMin: 181 12:16:02 -994.968081 0.0379 MDMin: 182 12:16:03 -994.966494 0.0378 MDMin: 183 12:16:03 -994.963426 0.0374 MDMin: 184 12:16:03 -994.959604 0.0368 MDMin: 185 12:16:03 -994.957438 0.0365 MDMin: 186 12:16:04 -994.956110 0.0363 MDMin: 187 12:16:04 -994.953223 0.0360 MDMin: 188 12:16:04 -994.949294 0.0355 MDMin: 189 12:16:05 -994.947061 0.0352 MDMin: 190 12:16:05 -994.945888 0.0350 MDMin: 191 12:16:05 -994.943188 0.0347 MDMin: 192 12:16:06 -994.938609 0.6590 MDMin: 193 12:16:06 -994.937075 0.4597 MDMin: 194 12:16:07 -994.932436 0.2785 MDMin: 195 12:16:07 -994.931477 0.1491 MDMin: 196 12:16:07 -994.927585 0.3498 MDMin: 197 12:16:08 -994.925595 0.1314 MDMin: 198 12:16:09 -994.920217 0.0578 MDMin: 199 12:16:09 -994.918286 0.0407 MDMin: 200 12:16:09 -994.916431 0.0371 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 994.907883 Iterations: 18 Function evaluations: 36 Formation Energy: 3.2276338536158846 Migration Energy: 1.6045540104377096 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:16:10 -2366.651475 4.3926 MDMin: 1 12:16:11 -2366.753646 3.4881 MDMin: 2 12:16:11 -2366.783193 5.4400 MDMin: 3 12:16:11 -2367.592190 2.5790 MDMin: 4 12:16:12 -2367.952170 3.8820 MDMin: 5 12:16:12 -2369.185636 4.9304 MDMin: 6 12:16:13 -2370.388963 1.8451 MDMin: 7 12:16:13 -2371.224906 1.3218 MDMin: 8 12:16:13 -2371.645684 1.5123 MDMin: 9 12:16:14 -2371.758685 0.8439 MDMin: 10 12:16:14 -2371.804238 0.8813 MDMin: 11 12:16:14 -2371.814952 1.0133 MDMin: 12 12:16:14 -2371.823417 1.0287 MDMin: 13 12:16:15 -2371.828823 0.7838 MDMin: 14 12:16:15 -2371.832460 0.8405 MDMin: 15 12:16:15 -2371.835373 0.6977 MDMin: 16 12:16:16 -2371.837655 0.7436 MDMin: 17 12:16:16 -2371.839152 0.4496 MDMin: 18 12:16:17 -2371.839944 0.4963 MDMin: 19 12:16:17 -2371.840175 0.4481 MDMin: 20 12:16:18 -2371.839842 0.4066 MDMin: 21 12:16:18 -2371.839003 0.3490 MDMin: 22 12:16:19 -2371.837800 0.2783 MDMin: 23 12:16:19 -2371.836246 0.2592 MDMin: 24 12:16:19 -2371.834324 0.2566 MDMin: 25 12:16:20 -2371.832145 0.2239 MDMin: 26 12:16:21 -2371.829814 0.1884 MDMin: 27 12:16:21 -2371.827294 0.1640 MDMin: 28 12:16:22 -2371.824543 0.1517 MDMin: 29 12:16:23 -2371.821657 0.1346 MDMin: 30 12:16:23 -2371.818723 0.1144 MDMin: 31 12:16:23 -2371.815677 0.0994 MDMin: 32 12:16:24 -2371.812475 0.0916 MDMin: 33 12:16:24 -2371.809226 0.0820 MDMin: 34 12:16:24 -2371.805994 0.0713 MDMin: 35 12:16:25 -2371.802688 0.0646 MDMin: 36 12:16:25 -2371.799273 0.0628 MDMin: 37 12:16:26 -2371.795872 0.0611 MDMin: 38 12:16:26 -2371.792528 0.0615 MDMin: 39 12:16:26 -2371.789122 0.0619 MDMin: 40 12:16:27 -2371.785634 0.0621 MDMin: 41 12:16:27 -2371.782207 0.0622 MDMin: 42 12:16:29 -2371.778859 0.0622 MDMin: 43 12:16:29 -2371.775443 0.0621 MDMin: 44 12:16:30 -2371.771966 0.0619 MDMin: 45 12:16:30 -2371.768588 0.0616 MDMin: 46 12:16:31 -2371.765294 0.0613 MDMin: 47 12:16:31 -2371.761920 0.0609 MDMin: 48 12:16:32 -2371.758504 0.0605 MDMin: 49 12:16:32 -2371.755217 0.0600 MDMin: 50 12:16:33 -2371.752010 0.0596 MDMin: 51 12:16:34 -2371.748709 0.0591 MDMin: 52 12:16:34 -2371.745382 0.0585 MDMin: 53 12:16:35 -2371.742210 0.0580 MDMin: 54 12:16:35 -2371.739107 0.0575 MDMin: 55 12:16:36 -2371.735896 0.0570 MDMin: 56 12:16:36 -2371.732677 0.0564 MDMin: 57 12:16:37 -2371.729631 0.0559 MDMin: 58 12:16:38 -2371.726641 0.0553 MDMin: 59 12:16:38 -2371.723531 0.0548 MDMin: 60 12:16:39 -2371.720431 0.0542 MDMin: 61 12:16:39 -2371.717516 0.0537 MDMin: 62 12:16:39 -2371.714641 0.0532 MDMin: 63 12:16:39 -2371.711638 0.0527 MDMin: 64 12:16:40 -2371.708662 0.0522 MDMin: 65 12:16:40 -2371.705878 0.0517 MDMin: 66 12:16:41 -2371.703120 0.0512 MDMin: 67 12:16:41 -2371.700227 0.0507 MDMin: 68 12:16:41 -2371.697376 0.0502 MDMin: 69 12:16:42 -2371.694721 0.0498 MDMin: 70 12:16:43 -2371.692078 0.0493 MDMin: 71 12:16:43 -2371.689296 0.0489 MDMin: 72 12:16:43 -2371.686569 0.0484 MDMin: 73 12:16:43 -2371.684040 0.0480 MDMin: 74 12:16:44 -2371.681508 0.0476 MDMin: 75 12:16:44 -2371.678838 0.0472 MDMin: 76 12:16:44 -2371.676232 0.0467 MDMin: 77 12:16:45 -2371.673824 0.0464 MDMin: 78 12:16:45 -2371.671401 0.0460 MDMin: 79 12:16:45 -2371.668839 0.0456 MDMin: 80 12:16:46 -2371.666352 0.0452 MDMin: 81 12:16:47 -2371.664059 0.0449 MDMin: 82 12:16:47 -2371.661741 0.0445 MDMin: 83 12:16:47 -2371.659286 0.0442 MDMin: 84 12:16:48 -2371.656913 0.0439 MDMin: 85 12:16:49 -2371.654731 0.0435 MDMin: 86 12:16:49 -2371.652514 0.0432 MDMin: 87 12:16:50 -2371.650162 0.0429 MDMin: 88 12:16:51 -2371.647900 0.0426 MDMin: 89 12:16:51 -2371.645823 0.0423 MDMin: 90 12:16:52 -2371.643703 0.0421 MDMin: 91 12:16:53 -2371.641451 0.0418 MDMin: 92 12:16:54 -2371.639295 0.0415 MDMin: 93 12:16:55 -2371.637318 0.0412 MDMin: 94 12:16:55 -2371.635291 0.0410 MDMin: 95 12:16:57 -2371.633137 0.0407 MDMin: 96 12:16:57 -2371.631081 0.0405 MDMin: 97 12:16:58 -2371.629200 0.0402 MDMin: 98 12:16:59 -2371.627262 0.0400 MDMin: 99 12:17:00 -2371.625201 0.0398 MDMin: 100 12:17:02 -2371.623243 0.0395 MDMin: 101 12:17:03 -2371.621451 0.0393 MDMin: 102 12:17:03 -2371.619599 0.0391 MDMin: 103 12:17:04 -2371.617628 0.0389 MDMin: 104 12:17:05 -2371.615761 0.0387 MDMin: 105 12:17:06 -2371.614055 0.0385 MDMin: 106 12:17:07 -2371.612286 0.0383 MDMin: 107 12:17:07 -2371.610401 0.0381 MDMin: 108 12:17:08 -2371.608622 0.0379 MDMin: 109 12:17:09 -2371.606997 0.0377 MDMin: 110 12:17:09 -2371.605306 0.0375 MDMin: 111 12:17:10 -2371.603504 0.0373 MDMin: 112 12:17:11 -2371.601808 0.0371 MDMin: 113 12:17:11 -2371.600260 0.0369 MDMin: 114 12:17:13 -2371.598644 0.0368 MDMin: 115 12:17:13 -2371.596921 0.0366 MDMin: 116 12:17:13 -2371.595305 0.0364 MDMin: 117 12:17:14 -2371.593830 0.0362 MDMin: 118 12:17:15 -2371.591482 0.6937 MDMin: 119 12:17:16 -2371.588887 0.6514 MDMin: 120 12:17:17 -2371.582431 0.7764 MDMin: 121 12:17:18 -2371.573960 0.4280 MDMin: 122 12:17:18 -2371.573176 0.1982 MDMin: 123 12:17:19 -2371.568811 0.2464 MDMin: 124 12:17:19 -2371.567046 0.1234 MDMin: 125 12:17:20 -2371.563436 0.0878 MDMin: 126 12:17:21 -2371.557489 0.4605 MDMin: 127 12:17:22 -2371.555024 0.2402 MDMin: 128 12:17:23 -2371.549835 0.0933 MDMin: 129 12:17:23 -2371.547599 0.0554 MDMin: 130 12:17:25 -2371.544338 0.0619 MDMin: 131 12:17:25 -2371.539420 0.0569 MDMin: 132 12:17:26 -2371.535729 0.0544 MDMin: 133 12:17:27 -2371.533600 0.0530 MDMin: 134 12:17:28 -2371.529658 0.0510 MDMin: 135 12:17:30 -2371.524087 0.0487 MDMin: 136 12:17:31 -2371.520646 0.0474 MDMin: 137 12:17:32 -2371.518861 0.0469 MDMin: 138 12:17:33 -2371.514590 0.0458 MDMin: 139 12:17:34 -2371.508010 0.0443 MDMin: 140 12:17:35 -2371.503802 0.0433 MDMin: 141 12:17:36 -2371.502246 0.0430 MDMin: 142 12:17:37 -2371.498658 0.0429 MDMin: 143 12:17:38 -2371.493126 0.0427 MDMin: 144 12:17:39 -2371.489561 0.0423 MDMin: 145 12:17:40 -2371.488058 0.0421 MDMin: 146 12:17:42 -2371.485027 0.0418 MDMin: 147 12:17:43 -2371.480226 0.0411 MDMin: 148 12:17:44 -2371.476786 0.0405 MDMin: 149 12:17:45 -2371.475260 0.0402 MDMin: 150 12:17:45 -2371.472734 0.0398 MDMin: 151 12:17:46 -2371.468673 0.0391 MDMin: 152 12:17:47 -2371.465082 0.7334 MDMin: 153 12:17:47 -2371.463069 0.5604 MDMin: 154 12:17:49 -2371.457711 0.3137 MDMin: 155 12:17:49 -2371.456588 0.1661 MDMin: 156 12:17:51 -2371.451624 0.3780 MDMin: 157 12:17:52 -2371.449132 0.1410 MDMin: 158 12:17:52 -2371.442524 0.0644 MDMin: 159 12:17:54 -2371.439849 0.0406 MDMin: 160 12:17:55 -2371.437106 0.0447 MDMin: 161 12:17:58 -2371.434612 0.0438 MDMin: 162 12:17:58 -2371.431877 0.0440 MDMin: 163 12:18:00 -2371.428873 0.0429 MDMin: 164 12:18:01 -2371.426168 0.0423 MDMin: 165 12:18:02 -2371.423738 0.0416 MDMin: 166 12:18:03 -2371.421017 0.0410 MDMin: 167 12:18:05 -2371.418085 0.0403 MDMin: 168 12:18:05 -2371.415517 0.0398 MDMin: 169 12:18:06 -2371.413205 0.0394 MDMin: 170 12:18:07 -2371.410585 0.0390 MDMin: 171 12:18:08 -2371.407785 0.0385 MDMin: 172 12:18:09 -2371.405365 0.0382 MDMin: 173 12:18:10 -2371.403183 0.0378 MDMin: 174 12:18:11 -2371.400686 0.0375 MDMin: 175 12:18:12 -2371.398027 0.0371 MDMin: 176 12:18:13 -2371.395602 0.6614 MDMin: 177 12:18:14 -2371.393835 0.4226 MDMin: 178 12:18:14 -2371.388502 0.2907 MDMin: 179 12:18:15 -2371.387482 0.1535 MDMin: 180 12:18:16 -2371.382695 0.3607 MDMin: 181 12:18:17 -2371.380556 0.1328 MDMin: 182 12:18:18 -2371.374782 0.0570 MDMin: 183 12:18:20 -2371.371954 0.0420 MDMin: 184 12:18:21 -2371.369367 0.0470 MDMin: 185 12:18:21 -2371.367275 0.0437 MDMin: 186 12:18:22 -2371.364723 0.0436 MDMin: 187 12:18:23 -2371.361740 0.0421 MDMin: 188 12:18:24 -2371.359317 0.0415 MDMin: 189 12:18:25 -2371.357317 0.0408 MDMin: 190 12:18:26 -2371.354751 0.0401 MDMin: 191 12:18:27 -2371.351825 0.0394 MDMin: 192 12:18:28 -2371.349543 0.0389 MDMin: 193 12:18:28 -2371.347663 0.0385 MDMin: 194 12:18:28 -2371.345186 0.0380 MDMin: 195 12:18:29 -2371.342369 0.0375 MDMin: 196 12:18:30 -2371.340222 0.0371 MDMin: 197 12:18:31 -2371.338470 0.0368 MDMin: 198 12:18:32 -2371.336110 0.0365 MDMin: 199 12:18:33 -2371.333351 0.6337 MDMin: 200 12:18:35 -2371.331904 0.3927 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2371.318774 Iterations: 17 Function evaluations: 34 Formation Energy: 3.2259529750449474 Migration Energy: 1.581673535329628 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:18:39 -4635.828787 4.3920 MDMin: 1 12:18:39 -4635.929417 3.4879 MDMin: 2 12:18:41 -4635.958051 5.4405 MDMin: 3 12:18:41 -4636.748536 2.5749 MDMin: 4 12:18:42 -4637.094772 3.9193 MDMin: 5 12:18:43 -4638.327548 5.0048 MDMin: 6 12:18:44 -4639.531093 1.8642 MDMin: 7 12:18:45 -4640.375952 1.3350 MDMin: 8 12:18:46 -4640.815551 1.5291 MDMin: 9 12:18:47 -4640.931586 0.8397 MDMin: 10 12:18:49 -4640.985630 0.8589 MDMin: 11 12:18:49 -4640.996483 1.0481 MDMin: 12 12:18:50 -4641.005042 1.0404 MDMin: 13 12:18:51 -4641.010548 0.8434 MDMin: 14 12:18:53 -4641.014319 0.8457 MDMin: 15 12:18:54 -4641.017370 0.6958 MDMin: 16 12:18:55 -4641.019821 0.7575 MDMin: 17 12:18:55 -4641.021524 0.4596 MDMin: 18 12:18:57 -4641.022538 0.5302 MDMin: 19 12:18:58 -4641.023012 0.4631 MDMin: 20 12:18:58 -4641.022955 0.4093 MDMin: 21 12:18:59 -4641.022401 0.3588 MDMin: 22 12:18:59 -4641.021476 0.2862 MDMin: 23 12:19:01 -4641.020204 0.2664 MDMin: 24 12:19:02 -4641.018578 0.2627 MDMin: 25 12:19:03 -4641.016689 0.2297 MDMin: 26 12:19:04 -4641.014625 0.1959 MDMin: 27 12:19:04 -4641.012362 0.1723 MDMin: 28 12:19:05 -4641.009873 0.1601 MDMin: 29 12:19:06 -4641.007235 0.1431 MDMin: 30 12:19:07 -4641.004517 0.1239 MDMin: 31 12:19:09 -4641.001681 0.1092 MDMin: 32 12:19:10 -4640.998695 0.1014 MDMin: 33 12:19:11 -4640.995640 0.0918 MDMin: 34 12:19:12 -4640.992569 0.0815 MDMin: 35 12:19:13 -4640.989424 0.0732 MDMin: 36 12:19:14 -4640.986181 0.0688 MDMin: 37 12:19:15 -4640.982923 0.0630 MDMin: 38 12:19:15 -4640.979687 0.0603 MDMin: 39 12:19:16 -4640.976403 0.0606 MDMin: 40 12:19:16 -4640.973051 0.0608 MDMin: 41 12:19:17 -4640.969722 0.0609 MDMin: 42 12:19:17 -4640.966439 0.0608 MDMin: 43 12:19:18 -4640.963118 0.0607 MDMin: 44 12:19:20 -4640.959750 0.0605 MDMin: 45 12:19:20 -4640.956434 0.0602 MDMin: 46 12:19:22 -4640.953175 0.0599 MDMin: 47 12:19:23 -4640.949880 0.0595 MDMin: 48 12:19:23 -4640.946554 0.0591 MDMin: 49 12:19:24 -4640.943301 0.0586 MDMin: 50 12:19:25 -4640.940111 0.0582 MDMin: 51 12:19:26 -4640.936880 0.0577 MDMin: 52 12:19:27 -4640.933632 0.0572 MDMin: 53 12:19:27 -4640.930474 0.0567 MDMin: 54 12:19:28 -4640.927377 0.0562 MDMin: 55 12:19:29 -4640.924234 0.0557 MDMin: 56 12:19:30 -4640.921085 0.0552 MDMin: 57 12:19:30 -4640.918039 0.0546 MDMin: 58 12:19:30 -4640.915050 0.0541 MDMin: 59 12:19:31 -4640.912008 0.0536 MDMin: 60 12:19:32 -4640.908969 0.0531 MDMin: 61 12:19:33 -4640.906045 0.0526 MDMin: 62 12:19:34 -4640.903171 0.0521 MDMin: 63 12:19:36 -4640.900236 0.0516 MDMin: 64 12:19:37 -4640.897314 0.0512 MDMin: 65 12:19:38 -4640.894516 0.0507 MDMin: 66 12:19:39 -4640.891757 0.0502 MDMin: 67 12:19:40 -4640.888932 0.0498 MDMin: 68 12:19:40 -4640.886131 0.0493 MDMin: 69 12:19:41 -4640.883458 0.0489 MDMin: 70 12:19:42 -4640.880814 0.0485 MDMin: 71 12:19:43 -4640.878100 0.0481 MDMin: 72 12:19:43 -4640.875419 0.0476 MDMin: 73 12:19:45 -4640.872868 0.0472 MDMin: 74 12:19:46 -4640.870338 0.0469 MDMin: 75 12:19:48 -4640.867734 0.0465 MDMin: 76 12:19:48 -4640.865171 0.0461 MDMin: 77 12:19:49 -4640.862740 0.0457 MDMin: 78 12:19:50 -4640.860320 0.0454 MDMin: 79 12:19:51 -4640.857824 0.0450 MDMin: 80 12:19:52 -4640.855376 0.0447 MDMin: 81 12:19:52 -4640.853061 0.0444 MDMin: 82 12:19:53 -4640.850747 0.0440 MDMin: 83 12:19:53 -4640.848357 0.0437 MDMin: 84 12:19:54 -4640.846021 0.0434 MDMin: 85 12:19:55 -4640.843816 0.0431 MDMin: 86 12:19:55 -4640.841605 0.0428 MDMin: 87 12:19:56 -4640.839317 0.0425 MDMin: 88 12:19:57 -4640.837089 0.0423 MDMin: 89 12:19:58 -4640.834991 0.0420 MDMin: 90 12:19:58 -4640.832878 0.0417 MDMin: 91 12:20:00 -4640.830688 0.0415 MDMin: 92 12:20:00 -4640.828565 0.0412 MDMin: 93 12:20:02 -4640.826567 0.0410 MDMin: 94 12:20:02 -4640.824548 0.0407 MDMin: 95 12:20:03 -4640.822454 0.0405 MDMin: 96 12:20:03 -4640.820430 0.0403 MDMin: 97 12:20:04 -4640.818528 0.0400 MDMin: 98 12:20:05 -4640.816600 0.0398 MDMin: 99 12:20:06 -4640.814597 0.0396 MDMin: 100 12:20:06 -4640.812668 0.0394 MDMin: 101 12:20:07 -4640.810858 0.0392 MDMin: 102 12:20:07 -4640.809016 0.0390 MDMin: 103 12:20:08 -4640.807101 0.0388 MDMin: 104 12:20:09 -4640.805263 0.0386 MDMin: 105 12:20:10 -4640.803539 0.0384 MDMin: 106 12:20:11 -4640.801780 0.0382 MDMin: 107 12:20:12 -4640.799949 0.0380 MDMin: 108 12:20:12 -4640.798197 0.0378 MDMin: 109 12:20:13 -4640.796556 0.0376 MDMin: 110 12:20:14 -4640.794875 0.0374 MDMin: 111 12:20:15 -4640.793125 0.0373 MDMin: 112 12:20:17 -4640.791456 0.0371 MDMin: 113 12:20:17 -4640.789892 0.0369 MDMin: 114 12:20:18 -4640.787842 0.7001 MDMin: 115 12:20:18 -4640.785198 0.6593 MDMin: 116 12:20:18 -4640.778714 0.7841 MDMin: 117 12:20:20 -4640.770213 0.4478 MDMin: 118 12:20:21 -4640.769410 0.2048 MDMin: 119 12:20:21 -4640.764924 0.2577 MDMin: 120 12:20:22 -4640.763292 0.1382 MDMin: 121 12:20:23 -4640.759353 0.4355 MDMin: 122 12:20:23 -4640.756274 0.1665 MDMin: 123 12:20:24 -4640.749592 0.0732 MDMin: 124 12:20:25 -4640.746631 0.0463 MDMin: 125 12:20:26 -4640.744486 0.0499 MDMin: 126 12:20:27 -4640.739874 0.0524 MDMin: 127 12:20:28 -4640.733372 0.0489 MDMin: 128 12:20:29 -4640.729953 0.0480 MDMin: 129 12:20:30 -4640.728341 0.0476 MDMin: 130 12:20:31 -4640.723286 0.0464 MDMin: 131 12:20:32 -4640.715245 0.0448 MDMin: 132 12:20:33 -4640.708274 0.0433 MDMin: 133 12:20:34 -4640.706426 0.0430 MDMin: 134 12:20:36 -4640.703835 0.0426 MDMin: 135 12:20:37 -4640.698830 0.0426 MDMin: 136 12:20:38 -4640.693221 0.0425 MDMin: 137 12:20:39 -4640.690828 0.0423 MDMin: 138 12:20:40 -4640.689371 0.0421 MDMin: 139 12:20:41 -4640.685203 0.0417 MDMin: 140 12:20:42 -4640.678400 0.0408 MDMin: 141 12:20:43 -4640.669616 0.7342 MDMin: 142 12:20:44 -4640.667755 0.5757 MDMin: 143 12:20:44 -4640.662648 0.2891 MDMin: 144 12:20:46 -4640.661487 0.1579 MDMin: 145 12:20:47 -4640.656588 0.3807 MDMin: 146 12:20:47 -4640.654008 0.1426 MDMin: 147 12:20:47 -4640.647355 0.0667 MDMin: 148 12:20:47 -4640.644909 0.0428 MDMin: 149 12:20:48 -4640.642037 0.0444 MDMin: 150 12:20:48 -4640.638941 0.0444 MDMin: 151 12:20:49 -4640.636099 0.0444 MDMin: 152 12:20:50 -4640.633390 0.0434 MDMin: 153 12:20:51 -4640.630405 0.0428 MDMin: 154 12:20:51 -4640.627336 0.0419 MDMin: 155 12:20:52 -4640.624601 0.0414 MDMin: 156 12:20:53 -4640.621990 0.0409 MDMin: 157 12:20:54 -4640.619114 0.0404 MDMin: 158 12:20:54 -4640.616198 0.0399 MDMin: 159 12:20:55 -4640.613631 0.0395 MDMin: 160 12:20:56 -4640.611177 0.0391 MDMin: 161 12:20:57 -4640.608476 0.0387 MDMin: 162 12:20:58 -4640.605759 0.0383 MDMin: 163 12:20:58 -4640.603377 0.0380 MDMin: 164 12:20:59 -4640.600848 0.6618 MDMin: 165 12:21:00 -4640.599009 0.4139 MDMin: 166 12:21:01 -4640.593460 0.2911 MDMin: 167 12:21:02 -4640.592413 0.1538 MDMin: 168 12:21:03 -4640.587521 0.3646 MDMin: 169 12:21:03 -4640.585308 0.1328 MDMin: 170 12:21:05 -4640.579442 0.0558 MDMin: 171 12:21:06 -4640.576484 0.0437 MDMin: 172 12:21:06 -4640.573951 0.0485 MDMin: 173 12:21:07 -4640.571720 0.0449 MDMin: 174 12:21:07 -4640.568951 0.0449 MDMin: 175 12:21:08 -4640.565962 0.0430 MDMin: 176 12:21:08 -4640.563606 0.0426 MDMin: 177 12:21:09 -4640.561464 0.0417 MDMin: 178 12:21:09 -4640.558729 0.0410 MDMin: 179 12:21:10 -4640.555835 0.0403 MDMin: 180 12:21:10 -4640.553612 0.0398 MDMin: 181 12:21:11 -4640.551592 0.0393 MDMin: 182 12:21:11 -4640.548973 0.0388 MDMin: 183 12:21:11 -4640.546200 0.0383 MDMin: 184 12:21:12 -4640.544103 0.0380 MDMin: 185 12:21:13 -4640.542219 0.0376 MDMin: 186 12:21:14 -4640.539738 0.0372 MDMin: 187 12:21:14 -4640.536813 0.6429 MDMin: 188 12:21:15 -4640.535318 0.3975 MDMin: 189 12:21:15 -4640.530619 0.2716 MDMin: 190 12:21:16 -4640.529693 0.1449 MDMin: 191 12:21:17 -4640.525798 0.3558 MDMin: 192 12:21:18 -4640.523909 0.1321 MDMin: 193 12:21:18 -4640.518725 0.0578 MDMin: 194 12:21:19 -4640.516254 0.0409 MDMin: 195 12:21:20 -4640.514062 0.0456 MDMin: 196 12:21:21 -4640.512008 0.0433 MDMin: 197 12:21:22 -4640.509478 0.0432 MDMin: 198 12:21:22 -4640.506840 0.0416 MDMin: 199 12:21:23 -4640.504738 0.0410 MDMin: 200 12:21:24 -4640.502726 0.0402 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4640.492726 Iterations: 18 Function evaluations: 36 Formation Energy: 3.2254160152288023 Migration Energy: 1.585720909374686 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.6045540104377096, 3.2276338536158846] [4, 1.581673535329628, 3.2259529750449474] [5, 1.585720909374686, 3.2254160152288023] [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: [1.6045540104377096, 1.581673535329628] Fitting Results: (array([1.56497697, 1.06858003]), 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: [1.581673535329628, 1.585720909374686] Fitting Results: (array([ 1.58996733, -0.53080315]), 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: [1.6045540104377096, 1.581673535329628, 1.585720909374686] Fitting Results: (array([1.57569083, 0.73977007]), array([5.01460474e-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: [3.2276338536158846, 3.2259529750449474] Fitting Results: (array([3.22472639, 0.07850157]), 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: [3.2259529750449474, 3.2254160152288023] Fitting Results: (array([3.22485265, 0.07042096]), 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: [3.2276338536158846, 3.2259529750449474, 3.2254160152288023] Fitting Results: (array([3.22478052, 0.07684032]), array([1.28003027e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.5899673346022867, 0.014276502770140365] Vacancy Formation Energy: [3.224852647552845, 7.212961270752771e-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" 1.5899673346022867 "source-unit" "eV" "source-std-uncert-value" 0.014276502770140365 } "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" 5.430497780442239 "source-unit" "angstrom" } "host-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-c" { "source-value" 5.430497780442239 "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" 3.224852647552845 "source-unit" "eV" "source-std-uncert-value" 7.212961270752771e-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" 5.430497780442239 "source-unit" "angstrom" } "host-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "host-c" { "source-value" 5.430497780442239 "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" 5.430497780442239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430497780442239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430497780442239 "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" ] } } ]