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_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 hcp [2.933859895879866, 4.79097314781377] 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 17:01:33 -1209.363937 1.956228 MDMin: 1 17:01:34 -1209.638341 1.446272 MDMin: 2 17:01:35 -1210.007693 0.425810 MDMin: 3 17:01:36 -1210.138335 0.140473 MDMin: 4 17:01:37 -1210.167658 0.169966 MDMin: 5 17:01:37 -1210.175353 0.062861 MDMin: 6 17:01:38 -1210.182211 0.049528 MDMin: 7 17:01:39 -1210.188208 0.056086 MDMin: 8 17:01:39 -1210.192064 0.107696 MDMin: 9 17:01:40 -1210.193105 0.046206 MDMin: 10 17:01:40 -1210.194248 0.033723 MDMin: 11 17:01:41 -1210.195488 0.043466 MDMin: 12 17:01:42 -1210.196568 0.074724 MDMin: 13 17:01:43 -1210.197169 0.067566 MDMin: 14 17:01:44 -1210.197548 0.023355 MDMin: 15 17:01:45 -1210.198042 0.025397 MDMin: 16 17:01:46 -1210.198620 0.032782 MDMin: 17 17:01:47 -1210.199136 0.062418 MDMin: 18 17:01:48 -1210.199411 0.033163 MDMin: 19 17:01:48 -1210.199622 0.014127 MDMin: 20 17:01:49 -1210.199913 0.013059 MDMin: 21 17:01:49 -1210.200263 0.023773 MDMin: 22 17:01:50 -1210.200591 0.045999 MDMin: 23 17:01:51 -1210.200750 0.031967 MDMin: 24 17:01:51 -1210.200860 0.008681 MDMin: 25 17:01:52 -1210.201029 0.009081 MDMin: 26 17:01:53 -1210.201246 0.014918 MDMin: 27 17:01:54 -1210.201492 0.037704 MDMin: 28 17:01:55 -1210.201636 0.051260 MDMin: 29 17:01:55 -1210.201682 0.012021 MDMin: 30 17:01:56 -1210.201784 0.011767 MDMin: 31 17:01:57 -1210.201917 0.016704 MDMin: 32 17:01:57 -1210.202047 0.031768 MDMin: 33 17:01:58 -1210.202129 0.026102 MDMin: 34 17:01:59 -1210.202182 0.007698 MDMin: 35 17:02:00 -1210.202257 0.006001 MDMin: 36 17:02:01 -1210.202359 0.011129 MDMin: 37 17:02:02 -1210.202469 0.022599 MDMin: 38 17:02:03 -1210.202546 0.031433 MDMin: 39 17:02:04 -1210.202576 0.003147 MDMin: 40 17:02:05 -1210.202631 0.003022 MDMin: 41 17:02:06 -1210.202707 0.002842 MDMin: 42 17:02:07 -1210.202803 0.003445 MDMin: 43 17:02:09 -1210.202908 0.007892 MDMin: 44 17:02:10 -1210.202994 0.032249 MDMin: 45 17:02:11 -1210.203049 0.016945 MDMin: 46 17:02:12 -1210.203063 0.004571 MDMin: 47 17:02:13 -1210.203091 0.003036 MDMin: 48 17:02:14 -1210.203131 0.005293 MDMin: 49 17:02:15 -1210.203179 0.010981 MDMin: 50 17:02:16 -1210.203221 0.022309 MDMin: 51 17:02:17 -1210.203238 0.004342 MDMin: 52 17:02:17 -1210.203259 0.003036 MDMin: 53 17:02:18 -1210.203287 0.003585 MDMin: 54 17:02:18 -1210.203323 0.007877 MDMin: 55 17:02:19 -1210.203354 0.014893 MDMin: 56 17:02:19 -1210.203370 0.006710 MDMin: 57 17:02:20 -1210.203384 0.003083 MDMin: 58 17:02:20 -1210.203404 0.004113 MDMin: 59 17:02:21 -1210.203430 0.007063 MDMin: 60 17:02:21 -1210.203454 0.014268 MDMin: 61 17:02:22 -1210.203468 0.009987 MDMin: 62 17:02:23 -1210.203478 0.003310 MDMin: 63 17:02:24 -1210.203492 0.002944 MDMin: 64 17:02:25 -1210.203511 0.005449 MDMin: 65 17:02:26 -1210.203532 0.011233 MDMin: 66 17:02:27 -1210.203546 0.014838 MDMin: 67 17:02:28 -1210.203553 0.001251 MDMin: 68 17:02:29 -1210.203564 0.001599 MDMin: 69 17:02:30 -1210.203579 0.001993 MDMin: 70 17:02:31 -1210.203597 0.003575 MDMin: 71 17:02:32 -1210.203614 0.009629 MDMin: 72 17:02:32 -1210.203628 0.012051 MDMin: 73 17:02:33 -1210.203632 0.002497 MDMin: 74 17:02:34 -1210.203639 0.001868 MDMin: 75 17:02:35 -1210.203649 0.003074 MDMin: 76 17:02:36 -1210.203661 0.005851 MDMin: 77 17:02:37 -1210.203670 0.009437 MDMin: 78 17:02:38 -1210.203676 0.002526 MDMin: 79 17:02:40 -1210.203681 0.001960 MDMin: 80 17:02:40 -1210.203689 0.002424 MDMin: 81 17:02:41 -1210.203697 0.004675 MDMin: 82 17:02:42 -1210.203705 0.007077 MDMin: 83 17:02:42 -1210.203710 0.003390 MDMin: 84 17:02:43 -1210.203713 0.001812 MDMin: 85 17:02:44 -1210.203719 0.002158 MDMin: 86 17:02:44 -1210.203725 0.003210 MDMin: 87 17:02:45 -1210.203731 0.005074 MDMin: 88 17:02:45 -1210.203736 0.003637 MDMin: 89 17:02:46 -1210.203739 0.001749 MDMin: 90 17:02:46 -1210.203743 0.001625 MDMin: 91 17:02:47 -1210.203748 0.001986 MDMin: 92 17:02:47 -1210.203752 0.002989 MDMin: 93 17:02:48 -1210.203757 0.002660 MDMin: 94 17:02:48 -1210.203759 0.001630 MDMin: 95 17:02:49 -1210.203762 0.001452 MDMin: 96 17:02:50 -1210.203765 0.002022 MDMin: 97 17:02:50 -1210.203769 0.002851 MDMin: 98 17:02:51 -1210.203772 0.002981 MDMin: 99 17:02:52 -1210.203774 0.001713 MDMin: 100 17:02:53 -1210.203776 0.001442 MDMin: 101 17:02:54 -1210.203779 0.001709 MDMin: 102 17:02:54 -1210.203782 0.002184 MDMin: 103 17:02:55 -1210.203784 0.002372 MDMin: 104 17:02:56 -1210.203786 0.001598 MDMin: 105 17:02:57 -1210.203788 0.001415 MDMin: 106 17:02:57 -1210.203791 0.001544 MDMin: 107 17:02:58 -1210.203793 0.001778 MDMin: 108 17:02:58 -1210.203795 0.001877 MDMin: 109 17:02:59 -1210.203797 0.001579 MDMin: 110 17:03:00 -1210.203799 0.001430 MDMin: 111 17:03:02 -1210.203800 0.001507 MDMin: 112 17:03:03 -1210.203802 0.001408 MDMin: 113 17:03:04 -1210.203804 0.001855 MDMin: 114 17:03:05 -1210.203806 0.001856 MDMin: 115 17:03:05 -1210.203807 0.001509 MDMin: 116 17:03:06 -1210.203809 0.001293 MDMin: 117 17:03:07 -1210.203810 0.001467 MDMin: 118 17:03:08 -1210.203812 0.001526 MDMin: 119 17:03:09 -1210.203813 0.001597 MDMin: 120 17:03:09 -1210.203815 0.001113 MDMin: 121 17:03:10 -1210.203816 0.001552 MDMin: 122 17:03:11 -1210.203817 0.001399 MDMin: 123 17:03:12 -1210.203818 0.001501 MDMin: 124 17:03:13 -1210.203820 0.000966 Optimization terminated successfully. Current function value: 1210.199211 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6358311968324415 Migration Energy: 0.7970997069121495 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:03:20 -2095.701000 1.963669 MDMin: 1 17:03:21 -2095.977335 1.450264 MDMin: 2 17:03:22 -2096.348137 0.425816 MDMin: 3 17:03:22 -2096.477895 0.130806 MDMin: 4 17:03:22 -2096.505790 0.169076 MDMin: 5 17:03:23 -2096.512969 0.056102 MDMin: 6 17:03:24 -2096.519438 0.047702 MDMin: 7 17:03:24 -2096.525132 0.051796 MDMin: 8 17:03:25 -2096.528855 0.105430 MDMin: 9 17:03:25 -2096.529912 0.045290 MDMin: 10 17:03:26 -2096.531081 0.031256 MDMin: 11 17:03:26 -2096.532371 0.040669 MDMin: 12 17:03:27 -2096.533515 0.077122 MDMin: 13 17:03:27 -2096.534202 0.071637 MDMin: 14 17:03:28 -2096.534612 0.022384 MDMin: 15 17:03:29 -2096.535152 0.024805 MDMin: 16 17:03:29 -2096.535799 0.031899 MDMin: 17 17:03:30 -2096.536380 0.057266 MDMin: 18 17:03:31 -2096.536702 0.031752 MDMin: 19 17:03:32 -2096.536932 0.012313 MDMin: 20 17:03:33 -2096.537255 0.011594 MDMin: 21 17:03:33 -2096.537656 0.019582 MDMin: 22 17:03:34 -2096.538031 0.045552 MDMin: 23 17:03:34 -2096.538218 0.035223 MDMin: 24 17:03:35 -2096.538330 0.007707 MDMin: 25 17:03:36 -2096.538520 0.007416 MDMin: 26 17:03:36 -2096.538775 0.009109 MDMin: 27 17:03:37 -2096.539064 0.026265 MDMin: 28 17:03:38 -2096.539306 0.064279 MDMin: 29 17:03:39 -2096.539362 0.006962 MDMin: 30 17:03:40 -2096.539481 0.007607 MDMin: 31 17:03:41 -2096.539631 0.012569 MDMin: 32 17:03:42 -2096.539799 0.031978 MDMin: 33 17:03:43 -2096.539893 0.036903 MDMin: 34 17:03:44 -2096.539928 0.006514 MDMin: 35 17:03:45 -2096.540001 0.006771 MDMin: 36 17:03:46 -2096.540103 0.010105 MDMin: 37 17:03:47 -2096.540210 0.023226 MDMin: 38 17:03:49 -2096.540286 0.029843 MDMin: 39 17:03:50 -2096.540316 0.003477 MDMin: 40 17:03:51 -2096.540371 0.003318 MDMin: 41 17:03:52 -2096.540447 0.003124 MDMin: 42 17:03:52 -2096.540543 0.005436 MDMin: 43 17:03:54 -2096.540645 0.018550 MDMin: 44 17:03:55 -2096.540714 0.043359 MDMin: 45 17:03:55 -2096.540725 0.023269 MDMin: 46 17:03:56 -2096.540757 0.013236 MDMin: 47 17:03:56 -2096.540780 0.004220 MDMin: 48 17:03:57 -2096.540816 0.003627 MDMin: 49 17:03:58 -2096.540862 0.006625 MDMin: 50 17:03:59 -2096.540914 0.013621 MDMin: 51 17:04:00 -2096.540951 0.018440 MDMin: 52 17:04:01 -2096.540966 0.001919 MDMin: 53 17:04:02 -2096.540992 0.001884 MDMin: 54 17:04:02 -2096.541030 0.002160 MDMin: 55 17:04:03 -2096.541076 0.003153 MDMin: 56 17:04:04 -2096.541128 0.005586 MDMin: 57 17:04:05 -2096.541168 0.014418 MDMin: 58 17:04:06 -2096.541193 0.003272 MDMin: 59 17:04:07 -2096.541213 0.001769 MDMin: 60 17:04:08 -2096.541238 0.002616 MDMin: 61 17:04:09 -2096.541268 0.006752 MDMin: 62 17:04:09 -2096.541292 0.012924 MDMin: 63 17:04:10 -2096.541302 0.001577 MDMin: 64 17:04:10 -2096.541316 0.001551 MDMin: 65 17:04:11 -2096.541336 0.002112 MDMin: 66 17:04:11 -2096.541360 0.005207 MDMin: 67 17:04:12 -2096.541384 0.011912 MDMin: 68 17:04:12 -2096.541395 0.005805 MDMin: 69 17:04:13 -2096.541403 0.001731 MDMin: 70 17:04:13 -2096.541415 0.001829 MDMin: 71 17:04:14 -2096.541432 0.003070 MDMin: 72 17:04:14 -2096.541451 0.007245 MDMin: 73 17:04:15 -2096.541466 0.011139 MDMin: 74 17:04:16 -2096.541472 0.001849 MDMin: 75 17:04:17 -2096.541482 0.001496 MDMin: 76 17:04:18 -2096.541495 0.002017 MDMin: 77 17:04:18 -2096.541511 0.002940 MDMin: 78 17:04:19 -2096.541528 0.006735 MDMin: 79 17:04:20 -2096.541541 0.008002 MDMin: 80 17:04:20 -2096.541545 0.001264 MDMin: 81 17:04:21 -2096.541553 0.001400 MDMin: 82 17:04:22 -2096.541563 0.001883 MDMin: 83 17:04:23 -2096.541576 0.003732 MDMin: 84 17:04:24 -2096.541587 0.007006 MDMin: 85 17:04:25 -2096.541593 0.002630 MDMin: 86 17:04:25 -2096.541598 0.001425 MDMin: 87 17:04:26 -2096.541605 0.001655 MDMin: 88 17:04:27 -2096.541614 0.002320 MDMin: 89 17:04:28 -2096.541623 0.003816 MDMin: 90 17:04:28 -2096.541630 0.003395 MDMin: 91 17:04:29 -2096.541634 0.001307 MDMin: 92 17:04:30 -2096.541639 0.001538 MDMin: 93 17:04:31 -2096.541646 0.001936 MDMin: 94 17:04:32 -2096.541654 0.002461 MDMin: 95 17:04:33 -2096.541661 0.003322 MDMin: 96 17:04:35 -2096.541665 0.001838 MDMin: 97 17:04:36 -2096.541669 0.001471 MDMin: 98 17:04:37 -2096.541674 0.001790 MDMin: 99 17:04:38 -2096.541679 0.002566 MDMin: 100 17:04:38 -2096.541684 0.002846 MDMin: 101 17:04:39 -2096.541687 0.001734 MDMin: 102 17:04:40 -2096.541690 0.001429 MDMin: 103 17:04:40 -2096.541695 0.001637 MDMin: 104 17:04:41 -2096.541699 0.001924 MDMin: 105 17:04:42 -2096.541703 0.002102 MDMin: 106 17:04:43 -2096.541706 0.001518 MDMin: 107 17:04:44 -2096.541709 0.001492 MDMin: 108 17:04:45 -2096.541713 0.001793 MDMin: 109 17:04:46 -2096.541717 0.002709 MDMin: 110 17:04:47 -2096.541720 0.003400 MDMin: 111 17:04:48 -2096.541723 0.002938 MDMin: 112 17:04:49 -2096.541725 0.002543 MDMin: 113 17:04:50 -2096.541729 0.002663 MDMin: 114 17:04:51 -2096.541731 0.003022 MDMin: 115 17:04:52 -2096.541734 0.003077 MDMin: 116 17:04:53 -2096.541737 0.002835 MDMin: 117 17:04:54 -2096.541739 0.002460 MDMin: 118 17:04:54 -2096.541741 0.002515 MDMin: 119 17:04:55 -2096.541744 0.002608 MDMin: 120 17:04:56 -2096.541747 0.002712 MDMin: 121 17:04:57 -2096.541749 0.002420 MDMin: 122 17:04:58 -2096.541751 0.002218 MDMin: 123 17:04:59 -2096.541753 0.002074 MDMin: 124 17:05:00 -2096.541756 0.002186 MDMin: 125 17:05:01 -2096.541758 0.002153 MDMin: 126 17:05:01 -2096.541760 0.002097 MDMin: 127 17:05:02 -2096.541761 0.002260 MDMin: 128 17:05:03 -2096.541764 0.002279 MDMin: 129 17:05:04 -2096.541765 0.002211 MDMin: 130 17:05:04 -2096.541767 0.001910 MDMin: 131 17:05:05 -2096.541769 0.001868 MDMin: 132 17:05:06 -2096.541771 0.001887 MDMin: 133 17:05:07 -2096.541772 0.001592 MDMin: 134 17:05:07 -2096.541774 0.001481 MDMin: 135 17:05:08 -2096.541775 0.001555 MDMin: 136 17:05:09 -2096.541777 0.001574 MDMin: 137 17:05:10 -2096.541779 0.001578 MDMin: 138 17:05:11 -2096.541780 0.001529 MDMin: 139 17:05:11 -2096.541782 0.001513 MDMin: 140 17:05:12 -2096.541783 0.001518 MDMin: 141 17:05:13 -2096.541785 0.001541 MDMin: 142 17:05:14 -2096.541786 0.001544 MDMin: 143 17:05:15 -2096.541787 0.001534 MDMin: 144 17:05:16 -2096.541789 0.001518 MDMin: 145 17:05:17 -2096.541790 0.001088 MDMin: 146 17:05:17 -2096.541791 0.001587 MDMin: 147 17:05:18 -2096.541792 0.001596 MDMin: 148 17:05:18 -2096.541793 0.001654 MDMin: 149 17:05:19 -2096.541794 0.001038 MDMin: 150 17:05:21 -2096.541795 0.001530 MDMin: 151 17:05:22 -2096.541797 0.001465 MDMin: 152 17:05:23 -2096.541797 0.001488 MDMin: 153 17:05:24 -2096.541799 0.001440 MDMin: 154 17:05:24 -2096.541800 0.001499 MDMin: 155 17:05:25 -2096.541801 0.001525 MDMin: 156 17:05:26 -2096.541802 0.001555 MDMin: 157 17:05:27 -2096.541803 0.001542 MDMin: 158 17:05:28 -2096.541804 0.001537 MDMin: 159 17:05:29 -2096.541805 0.001528 MDMin: 160 17:05:30 -2096.541806 0.001533 MDMin: 161 17:05:30 -2096.541807 0.001532 MDMin: 162 17:05:31 -2096.541808 0.001532 MDMin: 163 17:05:31 -2096.541808 0.001524 MDMin: 164 17:05:32 -2096.541809 0.001516 MDMin: 165 17:05:32 -2096.541810 0.001503 MDMin: 166 17:05:33 -2096.541811 0.001491 MDMin: 167 17:05:34 -2096.541812 0.001477 MDMin: 168 17:05:35 -2096.541813 0.001465 MDMin: 169 17:05:36 -2096.541813 0.001453 MDMin: 170 17:05:37 -2096.541814 0.001445 MDMin: 171 17:05:37 -2096.541814 0.001436 MDMin: 172 17:05:38 -2096.541815 0.000431 Optimization terminated successfully. Current function value: 2096.537164 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6345761515131016 Migration Energy: 0.8019661462808472 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:05:46 -3332.681244 1.966715 MDMin: 1 17:05:46 -3332.958385 1.451794 MDMin: 2 17:05:47 -3333.329762 0.425720 MDMin: 3 17:05:48 -3333.459557 0.130325 MDMin: 4 17:05:49 -3333.487247 0.171397 MDMin: 5 17:05:50 -3333.493947 0.053911 MDMin: 6 17:05:51 -3333.500218 0.045614 MDMin: 7 17:05:51 -3333.505722 0.048412 MDMin: 8 17:05:52 -3333.509306 0.105764 MDMin: 9 17:05:53 -3333.510265 0.043212 MDMin: 10 17:05:53 -3333.511371 0.029395 MDMin: 11 17:05:54 -3333.512591 0.037056 MDMin: 12 17:05:54 -3333.513691 0.077772 MDMin: 13 17:05:55 -3333.514358 0.070154 MDMin: 14 17:05:56 -3333.514766 0.023208 MDMin: 15 17:05:57 -3333.515298 0.025164 MDMin: 16 17:05:58 -3333.515933 0.032090 MDMin: 17 17:05:59 -3333.516522 0.056168 MDMin: 18 17:06:00 -3333.516862 0.033264 MDMin: 19 17:06:01 -3333.517101 0.012389 MDMin: 20 17:06:02 -3333.517434 0.011998 MDMin: 21 17:06:03 -3333.517837 0.022471 MDMin: 22 17:06:04 -3333.518240 0.048471 MDMin: 23 17:06:05 -3333.518439 0.037978 MDMin: 24 17:06:06 -3333.518563 0.008065 MDMin: 25 17:06:07 -3333.518761 0.008112 MDMin: 26 17:06:08 -3333.519040 0.012823 MDMin: 27 17:06:09 -3333.519347 0.034352 MDMin: 28 17:06:10 -3333.519564 0.063507 MDMin: 29 17:06:11 -3333.519619 0.014425 MDMin: 30 17:06:12 -3333.519751 0.015372 MDMin: 31 17:06:12 -3333.519903 0.021602 MDMin: 32 17:06:13 -3333.520046 0.032389 MDMin: 33 17:06:14 -3333.520132 0.019898 MDMin: 34 17:06:15 -3333.520211 0.011410 MDMin: 35 17:06:15 -3333.520310 0.011129 MDMin: 36 17:06:16 -3333.520426 0.018162 MDMin: 37 17:06:17 -3333.520533 0.026205 MDMin: 38 17:06:18 -3333.520595 0.016196 MDMin: 39 17:06:19 -3333.520653 0.008013 MDMin: 40 17:06:20 -3333.520725 0.009139 MDMin: 41 17:06:21 -3333.520814 0.013702 MDMin: 42 17:06:22 -3333.520894 0.022309 MDMin: 43 17:06:23 -3333.520943 0.013539 MDMin: 44 17:06:24 -3333.520984 0.006871 MDMin: 45 17:06:25 -3333.521038 0.006524 MDMin: 46 17:06:26 -3333.521104 0.011001 MDMin: 47 17:06:27 -3333.521169 0.018097 MDMin: 48 17:06:28 -3333.521209 0.014139 MDMin: 49 17:06:29 -3333.521238 0.004890 MDMin: 50 17:06:30 -3333.521277 0.004995 MDMin: 51 17:06:31 -3333.521328 0.007419 MDMin: 52 17:06:32 -3333.521382 0.015078 MDMin: 53 17:06:33 -3333.521420 0.016696 MDMin: 54 17:06:34 -3333.521439 0.003176 MDMin: 55 17:06:35 -3333.521469 0.002778 MDMin: 56 17:06:36 -3333.521509 0.004313 MDMin: 57 17:06:36 -3333.521557 0.009536 MDMin: 58 17:06:37 -3333.521600 0.021353 MDMin: 59 17:06:38 -3333.521618 0.006140 MDMin: 60 17:06:39 -3333.521637 0.003553 MDMin: 61 17:06:40 -3333.521663 0.004123 MDMin: 62 17:06:41 -3333.521697 0.008095 MDMin: 63 17:06:42 -3333.521729 0.015701 MDMin: 64 17:06:44 -3333.521748 0.011210 MDMin: 65 17:06:45 -3333.521761 0.002829 MDMin: 66 17:06:45 -3333.521779 0.002662 MDMin: 67 17:06:46 -3333.521804 0.004048 MDMin: 68 17:06:47 -3333.521833 0.008797 MDMin: 69 17:06:47 -3333.521857 0.013820 MDMin: 70 17:06:48 -3333.521867 0.002138 MDMin: 71 17:06:48 -3333.521881 0.001759 MDMin: 72 17:06:49 -3333.521901 0.002233 MDMin: 73 17:06:49 -3333.521925 0.005277 MDMin: 74 17:06:50 -3333.521947 0.012573 MDMin: 75 17:06:52 -3333.521959 0.007219 MDMin: 76 17:06:53 -3333.521968 0.003067 MDMin: 77 17:06:54 -3333.521980 0.003114 MDMin: 78 17:06:55 -3333.521997 0.005613 MDMin: 79 17:06:56 -3333.522014 0.010893 MDMin: 80 17:06:57 -3333.522026 0.010811 MDMin: 81 17:06:58 -3333.522032 0.002097 MDMin: 82 17:07:00 -3333.522042 0.001899 MDMin: 83 17:07:01 -3333.522055 0.002793 MDMin: 84 17:07:02 -3333.522072 0.006208 MDMin: 85 17:07:03 -3333.522086 0.011057 MDMin: 86 17:07:03 -3333.522093 0.003408 MDMin: 87 17:07:04 -3333.522100 0.001943 MDMin: 88 17:07:05 -3333.522111 0.002584 MDMin: 89 17:07:05 -3333.522123 0.004524 MDMin: 90 17:07:06 -3333.522136 0.008148 MDMin: 91 17:07:07 -3333.522143 0.005106 MDMin: 92 17:07:08 -3333.522149 0.002129 MDMin: 93 17:07:09 -3333.522156 0.001947 MDMin: 94 17:07:09 -3333.522166 0.003210 MDMin: 95 17:07:10 -3333.522177 0.005723 MDMin: 96 17:07:10 -3333.522186 0.006537 MDMin: 97 17:07:11 -3333.522190 0.001906 MDMin: 98 17:07:11 -3333.522196 0.001655 MDMin: 99 17:07:12 -3333.522205 0.002253 MDMin: 100 17:07:12 -3333.522214 0.004438 MDMin: 101 17:07:13 -3333.522222 0.006247 MDMin: 102 17:07:14 -3333.522227 0.002377 MDMin: 103 17:07:14 -3333.522231 0.001566 MDMin: 104 17:07:15 -3333.522238 0.002211 MDMin: 105 17:07:15 -3333.522246 0.003729 MDMin: 106 17:07:16 -3333.522253 0.005625 MDMin: 107 17:07:17 -3333.522257 0.002794 MDMin: 108 17:07:17 -3333.522261 0.001876 MDMin: 109 17:07:18 -3333.522266 0.002099 MDMin: 110 17:07:19 -3333.522273 0.003493 MDMin: 111 17:07:20 -3333.522278 0.004902 MDMin: 112 17:07:20 -3333.522283 0.003339 MDMin: 113 17:07:21 -3333.522286 0.002116 MDMin: 114 17:07:22 -3333.522291 0.002338 MDMin: 115 17:07:23 -3333.522296 0.003157 MDMin: 116 17:07:24 -3333.522301 0.004239 MDMin: 117 17:07:25 -3333.522305 0.003260 MDMin: 118 17:07:25 -3333.522308 0.002243 MDMin: 119 17:07:26 -3333.522312 0.002142 MDMin: 120 17:07:26 -3333.522316 0.002905 MDMin: 121 17:07:28 -3333.522321 0.003671 MDMin: 122 17:07:29 -3333.522325 0.003284 MDMin: 123 17:07:29 -3333.522328 0.002199 MDMin: 124 17:07:30 -3333.522331 0.002125 MDMin: 125 17:07:31 -3333.522335 0.002538 MDMin: 126 17:07:32 -3333.522339 0.003289 MDMin: 127 17:07:33 -3333.522342 0.003054 MDMin: 128 17:07:33 -3333.522345 0.002557 MDMin: 129 17:07:34 -3333.522348 0.002199 MDMin: 130 17:07:34 -3333.522351 0.002350 MDMin: 131 17:07:35 -3333.522355 0.002570 MDMin: 132 17:07:36 -3333.522358 0.002669 MDMin: 133 17:07:37 -3333.522361 0.002289 MDMin: 134 17:07:38 -3333.522363 0.002059 MDMin: 135 17:07:39 -3333.522366 0.002011 MDMin: 136 17:07:40 -3333.522369 0.002206 MDMin: 137 17:07:41 -3333.522372 0.002223 MDMin: 138 17:07:42 -3333.522375 0.002066 MDMin: 139 17:07:42 -3333.522377 0.001790 MDMin: 140 17:07:43 -3333.522380 0.001751 MDMin: 141 17:07:44 -3333.522383 0.001757 MDMin: 142 17:07:44 -3333.522385 0.001831 MDMin: 143 17:07:45 -3333.522388 0.001678 MDMin: 144 17:07:47 -3333.522390 0.001599 MDMin: 145 17:07:48 -3333.522392 0.001615 MDMin: 146 17:07:48 -3333.522395 0.001657 MDMin: 147 17:07:49 -3333.522397 0.001676 MDMin: 148 17:07:50 -3333.522400 0.001642 MDMin: 149 17:07:51 -3333.522401 0.001588 MDMin: 150 17:07:51 -3333.522404 0.001558 MDMin: 151 17:07:52 -3333.522406 0.001555 MDMin: 152 17:07:53 -3333.522408 0.000974 Optimization terminated successfully. Current function value: 3333.517764 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6339793849870148 Migration Energy: 0.8041481030127215 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7970997069121495, 1.6358311968324415] [6, 0.8019661462808472, 1.6345761515131016] [7, 0.8041481030127215, 1.6339793849870148] [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: [0.7970997069121495, 0.8019661462808472] Fitting Results: (array([ 0.80865082, -1.4438886 ]), 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: [0.8019661462808472, 0.8041481030127215] Fitting Results: (array([ 0.80785915, -1.27288827]), 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: [0.7970997069121495, 0.8019661462808472, 0.8041481030127215] Fitting Results: (array([ 0.80829591, -1.39425336]), array([2.43091994e-08]), 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: [1.6358311968324415, 1.6345761515131016] Fitting Results: (array([1.63285219, 0.37237608]), 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: [1.6345761515131016, 1.6339793849870148] Fitting Results: (array([1.63296441, 0.34813574]), 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: [1.6358311968324415, 1.6345761515131016, 1.6339793849870148] Fitting Results: (array([1.6329025 , 0.36533998]), array([4.8848863e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8078591475330748, 0.0004367652739402095] Vacancy Formation Energy: [1.6329644119977649, 6.191416249512471e-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" 0.8078591475330748 "source-unit" "eV" "source-std-uncert-value" 0.0004367652739402095 } "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" 2.933859895879866 "source-unit" "angstrom" } "host-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "host-c" { "source-value" 4.79097314781377 "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" 1.6329644119977649 "source-unit" "eV" "source-std-uncert-value" 6.191416249512471e-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" [ "hcp" ] } "host-a" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "host-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "host-c" { "source-value" 4.79097314781377 "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" -9.740017200687966 "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" 2.933859895879866 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.933859895879866 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.79097314781377 "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" ] } } ]