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: Ti EAM_Dynamo_ZhouJohnsonWadley_2004_Ti__MO_723456820410_006 hcp [2.933861489593987, 4.790975750338031] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:14:57 -1209.339918 1.957013 MDMin: 1 17:14:58 -1209.614503 1.447580 MDMin: 2 17:14:58 -1209.984607 0.426954 MDMin: 3 17:14:58 -1210.115887 0.141422 MDMin: 4 17:14:58 -1210.145577 0.171277 MDMin: 5 17:14:58 -1210.154539 0.063776 MDMin: 6 17:14:58 -1210.161977 0.050441 MDMin: 7 17:14:58 -1210.168235 0.057082 MDMin: 8 17:14:58 -1210.172160 0.109588 MDMin: 9 17:14:58 -1210.173253 0.046177 MDMin: 10 17:14:59 -1210.174610 0.032097 MDMin: 11 17:14:59 -1210.175448 0.047434 MDMin: 12 17:14:59 -1210.176373 0.089728 MDMin: 13 17:14:59 -1210.176951 0.059466 MDMin: 14 17:14:59 -1210.177231 0.026700 MDMin: 15 17:14:59 -1210.177673 0.030455 MDMin: 16 17:14:59 -1210.178393 0.041335 MDMin: 17 17:14:59 -1210.178722 0.065163 MDMin: 18 17:14:59 -1210.178952 0.030432 MDMin: 19 17:14:59 -1210.179356 0.015724 MDMin: 20 17:15:00 -1210.179883 0.017044 MDMin: 21 17:15:00 -1210.180253 0.024054 MDMin: 22 17:15:00 -1210.180786 0.040082 MDMin: 23 17:15:00 -1210.180902 0.020405 MDMin: 24 17:15:00 -1210.181147 0.010093 MDMin: 25 17:15:00 -1210.181286 0.012399 MDMin: 26 17:15:00 -1210.181567 0.022781 MDMin: 27 17:15:00 -1210.181663 0.038416 MDMin: 28 17:15:00 -1210.181758 0.017209 MDMin: 29 17:15:01 -1210.181900 0.010390 MDMin: 30 17:15:01 -1210.182084 0.011665 MDMin: 31 17:15:01 -1210.182187 0.022330 MDMin: 32 17:15:01 -1210.182317 0.034356 MDMin: 33 17:15:01 -1210.182382 0.013553 MDMin: 34 17:15:01 -1210.182404 0.007606 MDMin: 35 17:15:01 -1210.182250 0.010947 MDMin: 36 17:15:01 -1210.182314 0.018436 MDMin: 37 17:15:01 -1210.182507 0.029960 MDMin: 38 17:15:01 -1210.182554 0.009671 MDMin: 39 17:15:02 -1210.182508 0.007026 MDMin: 40 17:15:02 -1210.182532 0.008231 MDMin: 41 17:15:02 -1210.182566 0.016428 MDMin: 42 17:15:02 -1210.182587 0.024484 MDMin: 43 17:15:02 -1210.182522 0.008576 MDMin: 44 17:15:02 -1210.182613 0.005076 MDMin: 45 17:15:02 -1210.182668 0.007495 MDMin: 46 17:15:02 -1210.182683 0.013019 MDMin: 47 17:15:02 -1210.182736 0.021711 MDMin: 48 17:15:03 -1210.182814 0.007263 MDMin: 49 17:15:03 -1210.182845 0.005028 MDMin: 50 17:15:03 -1210.182786 0.005822 MDMin: 51 17:15:03 -1210.182784 0.011450 MDMin: 52 17:15:03 -1210.182927 0.017989 MDMin: 53 17:15:03 -1210.182949 0.007918 MDMin: 54 17:15:03 -1210.182922 0.004108 MDMin: 55 17:15:03 -1210.182853 0.005378 MDMin: 56 17:15:03 -1210.182790 0.008780 MDMin: 57 17:15:04 -1210.182724 0.015231 MDMin: 58 17:15:04 -1210.182742 0.008339 MDMin: 59 17:15:04 -1210.182759 0.003924 MDMin: 60 17:15:04 -1210.182832 0.003668 MDMin: 61 17:15:04 -1210.182859 0.006169 MDMin: 62 17:15:04 -1210.182888 0.010442 MDMin: 63 17:15:04 -1210.182905 0.009407 MDMin: 64 17:15:04 -1210.182917 0.002486 MDMin: 65 17:15:05 -1210.182833 0.002463 MDMin: 66 17:15:05 -1210.182954 0.003609 MDMin: 67 17:15:05 -1210.182978 0.008406 MDMin: 68 17:15:05 -1210.182947 0.013794 MDMin: 69 17:15:05 -1210.182955 0.002908 MDMin: 70 17:15:05 -1210.182967 0.002084 MDMin: 71 17:15:05 -1210.182933 0.003630 MDMin: 72 17:15:05 -1210.183001 0.007520 MDMin: 73 17:15:05 -1210.183018 0.014305 MDMin: 74 17:15:06 -1210.183025 0.003626 MDMin: 75 17:15:06 -1210.182983 0.002482 MDMin: 76 17:15:06 -1210.182994 0.002994 MDMin: 77 17:15:06 -1210.182958 0.005940 MDMin: 78 17:15:06 -1210.183020 0.009659 MDMin: 79 17:15:06 -1210.183027 0.004273 MDMin: 80 17:15:06 -1210.182983 0.002209 MDMin: 81 17:15:06 -1210.182991 0.002719 MDMin: 82 17:15:06 -1210.183001 0.004215 MDMin: 83 17:15:07 -1210.183011 0.006878 MDMin: 84 17:15:07 -1210.183067 0.004270 MDMin: 85 17:15:07 -1210.183072 0.002296 MDMin: 86 17:15:07 -1210.183127 0.002144 MDMin: 87 17:15:07 -1210.183235 0.003342 MDMin: 88 17:15:07 -1210.183242 0.005087 MDMin: 89 17:15:07 -1210.183248 0.004252 MDMin: 90 17:15:07 -1210.183252 0.001843 MDMin: 91 17:15:07 -1210.183256 0.001653 MDMin: 92 17:15:08 -1210.183263 0.002213 MDMin: 93 17:15:08 -1210.183319 0.003280 MDMin: 94 17:15:08 -1210.183325 0.003576 MDMin: 95 17:15:08 -1210.183228 0.001863 MDMin: 96 17:15:08 -1210.183282 0.001439 MDMin: 97 17:15:08 -1210.183336 0.001846 MDMin: 98 17:15:08 -1210.183392 0.002632 MDMin: 99 17:15:08 -1210.183396 0.003684 MDMin: 100 17:15:08 -1210.183400 0.001764 MDMin: 101 17:15:09 -1210.183402 0.001534 MDMin: 102 17:15:09 -1210.183406 0.001942 MDMin: 103 17:15:09 -1210.183410 0.003075 MDMin: 104 17:15:09 -1210.183414 0.003635 MDMin: 105 17:15:09 -1210.183416 0.002848 MDMin: 106 17:15:09 -1210.183418 0.001791 MDMin: 107 17:15:09 -1210.183420 0.001556 MDMin: 108 17:15:09 -1210.183423 0.001974 MDMin: 109 17:15:09 -1210.183376 0.002294 MDMin: 110 17:15:10 -1210.183428 0.002684 MDMin: 111 17:15:10 -1210.183430 0.001863 MDMin: 112 17:15:10 -1210.183432 0.001672 MDMin: 113 17:15:10 -1210.183434 0.001846 MDMin: 114 17:15:10 -1210.183387 0.002074 MDMin: 115 17:15:10 -1210.183388 0.002065 MDMin: 116 17:15:10 -1210.183390 0.001623 MDMin: 117 17:15:11 -1210.183392 0.001496 MDMin: 118 17:15:11 -1210.183394 0.001556 MDMin: 119 17:15:11 -1210.183396 0.001525 MDMin: 120 17:15:11 -1210.183398 0.001477 MDMin: 121 17:15:11 -1210.183399 0.001513 MDMin: 122 17:15:11 -1210.183401 0.001528 MDMin: 123 17:15:11 -1210.183403 0.001549 MDMin: 124 17:15:11 -1210.183405 0.001531 MDMin: 125 17:15:11 -1210.183406 0.001519 MDMin: 126 17:15:11 -1210.183458 0.001512 MDMin: 127 17:15:12 -1210.183459 0.001522 MDMin: 128 17:15:12 -1210.183460 0.001526 MDMin: 129 17:15:12 -1210.183462 0.001527 MDMin: 130 17:15:12 -1210.183463 0.001521 MDMin: 131 17:15:12 -1210.183464 0.001516 MDMin: 132 17:15:12 -1210.183466 0.001512 MDMin: 133 17:15:12 -1210.183467 0.001514 MDMin: 134 17:15:12 -1210.183468 0.001514 MDMin: 135 17:15:13 -1210.183469 0.001510 MDMin: 136 17:15:13 -1210.183421 0.000463 Optimization terminated successfully. Current function value: 1210.178862 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6566385520295626 Migration Energy: 0.7940091466832655 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:15:14 -2095.660324 1.964808 MDMin: 1 17:15:15 -2095.937102 1.451611 MDMin: 2 17:15:15 -2096.308638 0.426802 MDMin: 3 17:15:15 -2096.438865 0.131638 MDMin: 4 17:15:15 -2096.468575 0.170820 MDMin: 5 17:15:15 -2096.475411 0.057156 MDMin: 6 17:15:15 -2096.482138 0.049203 MDMin: 7 17:15:15 -2096.488333 0.051531 MDMin: 8 17:15:16 -2096.492656 0.107644 MDMin: 9 17:15:16 -2096.493637 0.036479 MDMin: 10 17:15:16 -2096.494717 0.026684 MDMin: 11 17:15:16 -2096.495825 0.030966 MDMin: 12 17:15:16 -2096.497152 0.042160 MDMin: 13 17:15:16 -2096.497932 0.031095 MDMin: 14 17:15:16 -2096.498360 0.018164 MDMin: 15 17:15:17 -2096.498965 0.018359 MDMin: 16 17:15:17 -2096.499524 0.025589 MDMin: 17 17:15:17 -2096.500392 0.038218 MDMin: 18 17:15:17 -2096.500678 0.028442 MDMin: 19 17:15:17 -2096.500981 0.015009 MDMin: 20 17:15:17 -2096.501238 0.014578 MDMin: 21 17:15:17 -2096.501563 0.022764 MDMin: 22 17:15:18 -2096.501816 0.047316 MDMin: 23 17:15:18 -2096.501947 0.029063 MDMin: 24 17:15:18 -2096.502048 0.009441 MDMin: 25 17:15:18 -2096.502015 0.009378 MDMin: 26 17:15:18 -2096.502439 0.018261 MDMin: 27 17:15:18 -2096.502616 0.043938 MDMin: 28 17:15:18 -2096.502763 0.047788 MDMin: 29 17:15:19 -2096.502869 0.006351 MDMin: 30 17:15:19 -2096.503049 0.005777 MDMin: 31 17:15:19 -2096.503178 0.005944 MDMin: 32 17:15:19 -2096.503373 0.012629 MDMin: 33 17:15:19 -2096.503481 0.042575 MDMin: 34 17:15:19 -2096.503491 0.026822 MDMin: 35 17:15:19 -2096.503532 0.004304 MDMin: 36 17:15:20 -2096.503714 0.004297 MDMin: 37 17:15:20 -2096.503812 0.004462 MDMin: 38 17:15:20 -2096.503844 0.008293 MDMin: 39 17:15:20 -2096.504125 0.023460 MDMin: 40 17:15:20 -2096.504193 0.026554 MDMin: 41 17:15:20 -2096.504161 0.010898 MDMin: 42 17:15:20 -2096.504301 0.007215 MDMin: 43 17:15:20 -2096.504357 0.006659 MDMin: 44 17:15:21 -2096.504471 0.010371 MDMin: 45 17:15:21 -2096.504427 0.019292 MDMin: 46 17:15:21 -2096.504464 0.015544 MDMin: 47 17:15:21 -2096.504595 0.009406 MDMin: 48 17:15:21 -2096.504682 0.009157 MDMin: 49 17:15:21 -2096.504776 0.013346 MDMin: 50 17:15:21 -2096.505017 0.017914 MDMin: 51 17:15:22 -2096.504994 0.011130 MDMin: 52 17:15:22 -2096.504970 0.007054 MDMin: 53 17:15:22 -2096.504846 0.007141 MDMin: 54 17:15:22 -2096.504739 0.010953 MDMin: 55 17:15:22 -2096.504823 0.014170 MDMin: 56 17:15:22 -2096.504790 0.009304 MDMin: 57 17:15:22 -2096.504768 0.005309 MDMin: 58 17:15:23 -2096.504795 0.005895 MDMin: 59 17:15:23 -2096.504727 0.008252 MDMin: 60 17:15:23 -2096.504656 0.011803 MDMin: 61 17:15:23 -2096.504626 0.007698 MDMin: 62 17:15:23 -2096.504633 0.004761 MDMin: 63 17:15:23 -2096.504657 0.004672 MDMin: 64 17:15:23 -2096.504584 0.007416 MDMin: 65 17:15:24 -2096.504610 0.010818 MDMin: 66 17:15:24 -2096.504577 0.008311 MDMin: 67 17:15:24 -2096.504592 0.004176 MDMin: 68 17:15:24 -2096.504710 0.004390 MDMin: 69 17:15:24 -2096.504782 0.006342 MDMin: 70 17:15:24 -2096.504754 0.010534 MDMin: 71 17:15:25 -2096.504719 0.008717 MDMin: 72 17:15:25 -2096.504681 0.003988 MDMin: 73 17:15:25 -2096.504695 0.003470 MDMin: 74 17:15:25 -2096.504814 0.005465 MDMin: 75 17:15:25 -2096.504834 0.009138 MDMin: 76 17:15:25 -2096.504899 0.009879 MDMin: 77 17:15:25 -2096.504858 0.003507 MDMin: 78 17:15:26 -2096.504770 0.003158 MDMin: 79 17:15:26 -2096.504786 0.004365 MDMin: 80 17:15:26 -2096.504754 0.008273 MDMin: 81 17:15:26 -2096.504916 0.010687 MDMin: 82 17:15:26 -2096.504974 0.003650 MDMin: 83 17:15:26 -2096.504984 0.002628 MDMin: 84 17:15:26 -2096.504996 0.003908 MDMin: 85 17:15:27 -2096.505011 0.006974 MDMin: 86 17:15:27 -2096.505074 0.010405 MDMin: 87 17:15:27 -2096.505130 0.004306 MDMin: 88 17:15:27 -2096.505188 0.002923 MDMin: 89 17:15:27 -2096.505248 0.003445 MDMin: 90 17:15:27 -2096.505259 0.006043 MDMin: 91 17:15:27 -2096.505270 0.008927 MDMin: 92 17:15:28 -2096.505276 0.005660 MDMin: 93 17:15:28 -2096.505333 0.002965 MDMin: 94 17:15:28 -2096.505290 0.003215 MDMin: 95 17:15:28 -2096.505349 0.004708 MDMin: 96 17:15:28 -2096.505409 0.007445 MDMin: 97 17:15:28 -2096.505415 0.006044 MDMin: 98 17:15:28 -2096.505421 0.003021 MDMin: 99 17:15:28 -2096.505426 0.002732 MDMin: 100 17:15:29 -2096.505434 0.004042 MDMin: 101 17:15:29 -2096.505392 0.006079 MDMin: 102 17:15:29 -2096.505398 0.005850 MDMin: 103 17:15:29 -2096.505403 0.002780 MDMin: 104 17:15:29 -2096.505458 0.002559 MDMin: 105 17:15:29 -2096.505464 0.003327 MDMin: 106 17:15:29 -2096.505421 0.005119 MDMin: 107 17:15:30 -2096.505427 0.005097 MDMin: 108 17:15:30 -2096.505431 0.002797 MDMin: 109 17:15:30 -2096.505435 0.002154 MDMin: 110 17:15:30 -2096.505490 0.002761 MDMin: 111 17:15:30 -2096.505595 0.004200 MDMin: 112 17:15:30 -2096.505600 0.005114 MDMin: 113 17:15:30 -2096.505604 0.002516 MDMin: 114 17:15:30 -2096.505557 0.001816 MDMin: 115 17:15:31 -2096.505512 0.002023 MDMin: 116 17:15:31 -2096.505467 0.003074 MDMin: 117 17:15:31 -2096.505472 0.003896 MDMin: 118 17:15:31 -2096.505475 0.003209 MDMin: 119 17:15:31 -2096.505478 0.001884 MDMin: 120 17:15:31 -2096.505481 0.001701 MDMin: 121 17:15:31 -2096.505485 0.002034 MDMin: 122 17:15:32 -2096.505489 0.002530 MDMin: 123 17:15:32 -2096.505592 0.002891 MDMin: 124 17:15:32 -2096.505645 0.001937 MDMin: 125 17:15:32 -2096.505697 0.001489 MDMin: 126 17:15:32 -2096.505650 0.001564 MDMin: 127 17:15:32 -2096.505653 0.001861 MDMin: 128 17:15:32 -2096.505607 0.002449 MDMin: 129 17:15:32 -2096.505609 0.002453 MDMin: 130 17:15:33 -2096.505612 0.002521 MDMin: 131 17:15:33 -2096.505614 0.002443 MDMin: 132 17:15:33 -2096.505617 0.002554 MDMin: 133 17:15:33 -2096.505569 0.002937 MDMin: 134 17:15:33 -2096.505571 0.003002 MDMin: 135 17:15:33 -2096.505573 0.002277 MDMin: 136 17:15:33 -2096.505625 0.002279 MDMin: 137 17:15:34 -2096.505676 0.002615 MDMin: 138 17:15:34 -2096.505630 0.002665 MDMin: 139 17:15:34 -2096.505631 0.001938 MDMin: 140 17:15:34 -2096.505633 0.001614 MDMin: 141 17:15:34 -2096.505635 0.001915 MDMin: 142 17:15:34 -2096.505687 0.002390 MDMin: 143 17:15:34 -2096.505639 0.002541 MDMin: 144 17:15:34 -2096.505640 0.001695 MDMin: 145 17:15:35 -2096.505642 0.001442 MDMin: 146 17:15:35 -2096.505644 0.001514 MDMin: 147 17:15:35 -2096.505596 0.001305 MDMin: 148 17:15:35 -2096.505597 0.001981 MDMin: 149 17:15:35 -2096.505599 0.002043 MDMin: 150 17:15:35 -2096.505600 0.001325 MDMin: 151 17:15:35 -2096.505602 0.001384 MDMin: 152 17:15:36 -2096.505603 0.001612 MDMin: 153 17:15:36 -2096.505655 0.001750 MDMin: 154 17:15:36 -2096.505657 0.000958 Optimization terminated successfully. Current function value: 2096.501001 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6696222152027076 Migration Energy: 0.7985280051302652 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:15:38 -3332.617104 1.967571 MDMin: 1 17:15:38 -3332.894647 1.452929 MDMin: 2 17:15:38 -3333.266559 0.426629 MDMin: 3 17:15:38 -3333.396684 0.131070 MDMin: 4 17:15:38 -3333.426224 0.172756 MDMin: 5 17:15:39 -3333.434433 0.055084 MDMin: 6 17:15:39 -3333.440888 0.047099 MDMin: 7 17:15:39 -3333.446373 0.049446 MDMin: 8 17:15:39 -3333.450069 0.107101 MDMin: 9 17:15:39 -3333.451197 0.043089 MDMin: 10 17:15:40 -3333.452788 0.035942 MDMin: 11 17:15:40 -3333.454423 0.057357 MDMin: 12 17:15:40 -3333.455435 0.097165 MDMin: 13 17:15:40 -3333.456029 0.056090 MDMin: 14 17:15:40 -3333.456709 0.027674 MDMin: 15 17:15:41 -3333.457277 0.030394 MDMin: 16 17:15:41 -3333.458131 0.042758 MDMin: 17 17:15:41 -3333.458624 0.066989 MDMin: 18 17:15:41 -3333.458901 0.033924 MDMin: 19 17:15:41 -3333.459308 0.017223 MDMin: 20 17:15:41 -3333.459766 0.018165 MDMin: 21 17:15:42 -3333.460018 0.028662 MDMin: 22 17:15:42 -3333.460587 0.046838 MDMin: 23 17:15:42 -3333.460599 0.026396 MDMin: 24 17:15:42 -3333.460637 0.012109 MDMin: 25 17:15:42 -3333.460681 0.015287 MDMin: 26 17:15:42 -3333.460881 0.025187 MDMin: 27 17:15:43 -3333.460690 0.044501 MDMin: 28 17:15:43 -3333.460470 0.019235 MDMin: 29 17:15:43 -3333.460550 0.011415 MDMin: 30 17:15:43 -3333.460810 0.012275 MDMin: 31 17:15:43 -3333.460926 0.023085 MDMin: 32 17:15:43 -3333.461004 0.036324 MDMin: 33 17:15:44 -3333.460943 0.015714 MDMin: 34 17:15:44 -3333.460767 0.008589 MDMin: 35 17:15:44 -3333.460661 0.011423 MDMin: 36 17:15:44 -3333.460790 0.019111 MDMin: 37 17:15:44 -3333.460868 0.031126 MDMin: 38 17:15:45 -3333.460982 0.011821 MDMin: 39 17:15:45 -3333.461102 0.007843 MDMin: 40 17:15:45 -3333.461246 0.008979 MDMin: 41 17:15:45 -3333.461354 0.016909 MDMin: 42 17:15:45 -3333.461193 0.025511 MDMin: 43 17:15:45 -3333.461139 0.010120 MDMin: 44 17:15:46 -3333.461242 0.005943 MDMin: 45 17:15:46 -3333.461310 0.008084 MDMin: 46 17:15:46 -3333.461489 0.013741 MDMin: 47 17:15:46 -3333.461658 0.021957 MDMin: 48 17:15:46 -3333.461792 0.008341 MDMin: 49 17:15:47 -3333.461682 0.005485 MDMin: 50 17:15:47 -3333.461733 0.006280 MDMin: 51 17:15:47 -3333.461843 0.011611 MDMin: 52 17:15:47 -3333.461947 0.017747 MDMin: 53 17:15:47 -3333.462124 0.008365 MDMin: 54 17:15:48 -3333.462304 0.004392 MDMin: 55 17:15:48 -3333.462392 0.005364 MDMin: 56 17:15:48 -3333.462438 0.008485 MDMin: 57 17:15:48 -3333.462432 0.014199 MDMin: 58 17:15:48 -3333.462457 0.008484 MDMin: 59 17:15:48 -3333.462379 0.004196 MDMin: 60 17:15:49 -3333.462507 0.004040 MDMin: 61 17:15:49 -3333.462544 0.006925 MDMin: 62 17:15:49 -3333.462479 0.012115 MDMin: 63 17:15:49 -3333.462704 0.011461 MDMin: 64 17:15:49 -3333.462720 0.003673 MDMin: 65 17:15:49 -3333.462593 0.003525 MDMin: 66 17:15:50 -3333.462619 0.005274 MDMin: 67 17:15:50 -3333.462753 0.011130 MDMin: 68 17:15:50 -3333.462777 0.015387 MDMin: 69 17:15:50 -3333.462789 0.003128 MDMin: 70 17:15:51 -3333.462655 0.002376 MDMin: 71 17:15:51 -3333.462579 0.004035 MDMin: 72 17:15:51 -3333.462457 0.008599 MDMin: 73 17:15:51 -3333.462233 0.017400 MDMin: 74 17:15:51 -3333.462195 0.005610 MDMin: 75 17:15:52 -3333.462107 0.003390 MDMin: 76 17:15:52 -3333.462124 0.004047 MDMin: 77 17:15:52 -3333.462344 0.007697 MDMin: 78 17:15:52 -3333.462014 0.013261 MDMin: 79 17:15:52 -3333.462026 0.007899 MDMin: 80 17:15:52 -3333.461886 0.003427 MDMin: 81 17:15:53 -3333.461848 0.003715 MDMin: 82 17:15:53 -3333.461716 0.005822 MDMin: 83 17:15:53 -3333.461783 0.010588 MDMin: 84 17:15:53 -3333.461694 0.009163 MDMin: 85 17:15:53 -3333.461702 0.002892 MDMin: 86 17:15:53 -3333.461712 0.002435 MDMin: 87 17:15:54 -3333.461777 0.004013 MDMin: 88 17:15:54 -3333.461842 0.007879 MDMin: 89 17:15:54 -3333.462004 0.010855 MDMin: 90 17:15:54 -3333.461960 0.001913 MDMin: 91 17:15:54 -3333.461969 0.001625 MDMin: 92 17:15:55 -3333.462024 0.002339 MDMin: 93 17:15:55 -3333.461890 0.005256 MDMin: 94 17:15:55 -3333.461909 0.010431 MDMin: 95 17:15:55 -3333.461816 0.004342 MDMin: 96 17:15:55 -3333.461723 0.001857 MDMin: 97 17:15:55 -3333.461782 0.002206 MDMin: 98 17:15:56 -3333.461743 0.003739 MDMin: 99 17:15:56 -3333.461747 0.007639 MDMin: 100 17:15:56 -3333.461705 0.006761 MDMin: 101 17:15:56 -3333.461617 0.001463 MDMin: 102 17:15:56 -3333.461766 0.001505 MDMin: 103 17:15:56 -3333.461826 0.001964 MDMin: 104 17:15:57 -3333.461787 0.004194 MDMin: 105 17:15:57 -3333.461747 0.008658 MDMin: 106 17:15:57 -3333.461802 0.002942 MDMin: 107 17:15:57 -3333.461856 0.001542 MDMin: 108 17:15:57 -3333.461913 0.001723 MDMin: 109 17:15:57 -3333.462021 0.003275 MDMin: 110 17:15:58 -3333.462032 0.006253 MDMin: 111 17:15:58 -3333.462088 0.004806 MDMin: 112 17:15:58 -3333.462138 0.001352 MDMin: 113 17:15:58 -3333.462244 0.001224 MDMin: 114 17:15:58 -3333.462201 0.001985 MDMin: 115 17:15:58 -3333.462009 0.004173 MDMin: 116 17:15:59 -3333.461915 0.006699 MDMin: 117 17:15:59 -3333.461919 0.001797 MDMin: 118 17:15:59 -3333.461974 0.000949 Optimization terminated successfully. Current function value: 3333.457341 Iterations: 15 Function evaluations: 30 Formation Energy: 1.689245787274558 Migration Energy: 0.8020634067029278 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7940091466832655, 1.6566385520295626] [6, 0.7985280051302652, 1.6696222152027076] [7, 0.8020634067029278, 1.689245787274558] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7940091466832655, 0.7985280051302652] Fitting Results: (array([ 0.80473523, -1.3407602 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7985280051302652, 0.8020634067029278] Fitting Results: (array([ 0.80807637, -2.06244749]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7940091466832655, 0.7985280051302652, 0.8020634067029278] Fitting Results: (array([ 0.80623306, -1.55024003]), array([4.32987005e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.6566385520295626, 1.6696222152027076] Fitting Results: (array([ 1.68745692, -3.85229567]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.6696222152027076, 1.689245787274558] Fitting Results: (array([ 1.72262131, -11.44780478]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.6566385520295626, 1.6696222152027076, 1.689245787274558] Fitting Results: (array([ 1.70322103, -6.05699847]), array([4.79612531e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8080763731572201, 0.0025366930597781226] Vacancy Formation Energy: [1.722621311428257, 0.01943938991460426] FIRE Uncertainty: 0.0012324586837166862 [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" 0.8080763731572201 "source-unit" "eV" "source-std-uncert-value" 0.0025366930597781226 } "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" [ "hcp" ] } "host-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-c" { "source-value" 4.790975750338031 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.722621311428257 "source-unit" "eV" "source-std-uncert-value" 0.01943938991460426 } "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" [ "hcp" ] } "host-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "host-c" { "source-value" 4.790975750338031 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.739996059700575 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.933861489593987 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.790975750338031 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]