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: Zr EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 hcp [3.199965691438412, 5.225522092290981] 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 15:09:16 -1580.038988 1.934628 MDMin: 1 15:09:17 -1580.311584 1.476542 MDMin: 2 15:09:18 -1580.711523 0.503102 MDMin: 3 15:09:18 -1580.869011 0.158585 MDMin: 4 15:09:19 -1580.906977 0.172643 MDMin: 5 15:09:19 -1580.919010 0.065193 MDMin: 6 15:09:20 -1580.927710 0.052552 MDMin: 7 15:09:20 -1580.935133 0.050567 MDMin: 8 15:09:21 -1580.939983 0.096771 MDMin: 9 15:09:21 -1580.941840 0.068755 MDMin: 10 15:09:22 -1580.942765 0.025434 MDMin: 11 15:09:23 -1580.943975 0.024115 MDMin: 12 15:09:23 -1580.945346 0.045445 MDMin: 13 15:09:24 -1580.946575 0.087472 MDMin: 14 15:09:24 -1580.947125 0.060254 MDMin: 15 15:09:25 -1580.947405 0.013841 MDMin: 16 15:09:25 -1580.947880 0.012028 MDMin: 17 15:09:26 -1580.948498 0.013131 MDMin: 18 15:09:26 -1580.949192 0.025570 MDMin: 19 15:09:27 -1580.949808 0.071275 MDMin: 20 15:09:27 -1580.950011 0.039822 MDMin: 21 15:09:28 -1580.950140 0.008037 MDMin: 22 15:09:28 -1580.950357 0.007703 MDMin: 23 15:09:29 -1580.950649 0.006756 MDMin: 24 15:09:29 -1580.950990 0.012355 MDMin: 25 15:09:30 -1580.951333 0.034928 MDMin: 26 15:09:30 -1580.951507 0.051155 MDMin: 27 15:09:31 -1580.951538 0.028093 MDMin: 28 15:09:31 -1580.951627 0.014579 MDMin: 29 15:09:32 -1580.951731 0.010355 MDMin: 30 15:09:33 -1580.951858 0.014509 MDMin: 31 15:09:33 -1580.951992 0.020723 MDMin: 32 15:09:34 -1580.952093 0.023898 MDMin: 33 15:09:34 -1580.952156 0.008888 MDMin: 34 15:09:35 -1580.952229 0.006203 MDMin: 35 15:09:35 -1580.952322 0.007913 MDMin: 36 15:09:36 -1580.952426 0.011691 MDMin: 37 15:09:36 -1580.952517 0.019261 MDMin: 38 15:09:37 -1580.952569 0.009467 MDMin: 39 15:09:37 -1580.952617 0.005520 MDMin: 40 15:09:38 -1580.952677 0.004535 MDMin: 41 15:09:38 -1580.952751 0.007916 MDMin: 42 15:09:39 -1580.952826 0.018061 MDMin: 43 15:09:39 -1580.952875 0.021452 MDMin: 44 15:09:40 -1580.952901 0.005622 MDMin: 45 15:09:40 -1580.952938 0.005356 MDMin: 46 15:09:41 -1580.952987 0.007312 MDMin: 47 15:09:41 -1580.953041 0.015381 MDMin: 48 15:09:42 -1580.953084 0.022277 MDMin: 49 15:09:42 -1580.953103 0.004117 MDMin: 50 15:09:43 -1580.953129 0.002724 MDMin: 51 15:09:43 -1580.953166 0.003901 MDMin: 52 15:09:44 -1580.953211 0.007287 MDMin: 53 15:09:45 -1580.953254 0.016973 MDMin: 54 15:09:45 -1580.953275 0.011406 MDMin: 55 15:09:46 -1580.953288 0.001457 MDMin: 56 15:09:46 -1580.953308 0.001410 MDMin: 57 15:09:47 -1580.953337 0.001371 MDMin: 58 15:09:47 -1580.953373 0.002176 MDMin: 59 15:09:48 -1580.953413 0.005565 MDMin: 60 15:09:48 -1580.953450 0.017208 MDMin: 61 15:09:49 -1580.953459 0.002834 MDMin: 62 15:09:49 -1580.953471 0.001645 MDMin: 63 15:09:50 -1580.953487 0.001519 MDMin: 64 15:09:50 -1580.953508 0.002859 MDMin: 65 15:09:51 -1580.953531 0.006163 MDMin: 66 15:09:52 -1580.953548 0.011995 MDMin: 67 15:09:52 -1580.953554 0.001037 MDMin: 68 15:09:53 -1580.953564 0.000905 Optimization terminated successfully. Current function value: 1580.948604 Iterations: 15 Function evaluations: 30 Formation Energy: 1.837734043475166 Migration Energy: 0.8566917533535161 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:09:58 -2737.557192 1.940921 MDMin: 1 15:09:59 -2737.831479 1.479983 MDMin: 2 15:09:59 -2738.232822 0.502691 MDMin: 3 15:10:00 -2738.389594 0.150289 MDMin: 4 15:10:00 -2738.426163 0.173654 MDMin: 5 15:10:01 -2738.437137 0.059227 MDMin: 6 15:10:01 -2738.445327 0.049592 MDMin: 7 15:10:02 -2738.452421 0.046006 MDMin: 8 15:10:02 -2738.457187 0.094886 MDMin: 9 15:10:03 -2738.458941 0.068973 MDMin: 10 15:10:03 -2738.459855 0.023583 MDMin: 11 15:10:04 -2738.461086 0.022433 MDMin: 12 15:10:04 -2738.462530 0.042033 MDMin: 13 15:10:05 -2738.463876 0.080847 MDMin: 14 15:10:05 -2738.464544 0.066579 MDMin: 15 15:10:06 -2738.464820 0.016931 MDMin: 16 15:10:06 -2738.465335 0.012552 MDMin: 17 15:10:07 -2738.466003 0.015260 MDMin: 18 15:10:08 -2738.466740 0.038595 MDMin: 19 15:10:08 -2738.467316 0.074143 MDMin: 20 15:10:09 -2738.467487 0.010588 MDMin: 21 15:10:09 -2738.467760 0.008799 MDMin: 22 15:10:10 -2738.468119 0.010956 MDMin: 23 15:10:10 -2738.468524 0.019895 MDMin: 24 15:10:11 -2738.468872 0.042639 MDMin: 25 15:10:11 -2738.468997 0.016992 MDMin: 26 15:10:12 -2738.469128 0.007805 MDMin: 27 15:10:12 -2738.469307 0.008128 MDMin: 28 15:10:13 -2738.469523 0.012241 MDMin: 29 15:10:13 -2738.469736 0.020618 MDMin: 30 15:10:14 -2738.469860 0.023288 MDMin: 31 15:10:14 -2738.469923 0.006533 MDMin: 32 15:10:15 -2738.470023 0.005850 MDMin: 33 15:10:15 -2738.470156 0.009546 MDMin: 34 15:10:16 -2738.470306 0.022862 MDMin: 35 15:10:16 -2738.470419 0.041660 MDMin: 36 15:10:17 -2738.470453 0.004122 MDMin: 37 15:10:18 -2738.470520 0.003646 MDMin: 38 15:10:18 -2738.470611 0.005429 MDMin: 39 15:10:19 -2738.470720 0.013459 MDMin: 40 15:10:19 -2738.470820 0.033724 MDMin: 41 15:10:20 -2738.470856 0.013201 MDMin: 42 15:10:20 -2738.470887 0.003149 MDMin: 43 15:10:21 -2738.470935 0.002871 MDMin: 44 15:10:21 -2738.471000 0.003888 MDMin: 45 15:10:22 -2738.471076 0.009823 MDMin: 46 15:10:22 -2738.471148 0.023314 MDMin: 47 15:10:23 -2738.471175 0.010229 MDMin: 48 15:10:23 -2738.471197 0.002509 MDMin: 49 15:10:24 -2738.471235 0.002174 MDMin: 50 15:10:24 -2738.471282 0.003057 MDMin: 51 15:10:25 -2738.471336 0.006905 MDMin: 52 15:10:25 -2738.471391 0.017152 MDMin: 53 15:10:26 -2738.471415 0.011744 MDMin: 54 15:10:26 -2738.471427 0.001698 MDMin: 55 15:10:27 -2738.471451 0.001589 MDMin: 56 15:10:28 -2738.471484 0.001587 MDMin: 57 15:10:28 -2738.471525 0.002445 MDMin: 58 15:10:29 -2738.471572 0.007294 MDMin: 59 15:10:29 -2738.471613 0.020076 MDMin: 60 15:10:30 -2738.471622 0.001417 MDMin: 61 15:10:30 -2738.471640 0.001257 MDMin: 62 15:10:31 -2738.471664 0.001771 MDMin: 63 15:10:31 -2738.471695 0.003259 MDMin: 64 15:10:32 -2738.471728 0.008865 MDMin: 65 15:10:32 -2738.471750 0.014924 MDMin: 66 15:10:33 -2738.471756 0.004603 MDMin: 67 15:10:33 -2738.471768 0.003062 MDMin: 68 15:10:34 -2738.471784 0.003798 MDMin: 69 15:10:34 -2738.471801 0.005626 MDMin: 70 15:10:35 -2738.471817 0.007975 MDMin: 71 15:10:36 -2738.471828 0.004773 MDMin: 72 15:10:36 -2738.471837 0.002895 MDMin: 73 15:10:37 -2738.471850 0.002765 MDMin: 74 15:10:37 -2738.471864 0.004223 MDMin: 75 15:10:38 -2738.471879 0.006255 MDMin: 76 15:10:38 -2738.471889 0.005895 MDMin: 77 15:10:39 -2738.471897 0.002725 MDMin: 78 15:10:39 -2738.471906 0.002412 MDMin: 79 15:10:40 -2738.471918 0.002985 MDMin: 80 15:10:40 -2738.471930 0.005005 MDMin: 81 15:10:41 -2738.471941 0.006117 MDMin: 82 15:10:41 -2738.471948 0.003429 MDMin: 83 15:10:42 -2738.471955 0.002205 MDMin: 84 15:10:42 -2738.471963 0.002715 MDMin: 85 15:10:43 -2738.471973 0.003953 MDMin: 86 15:10:44 -2738.471982 0.005852 MDMin: 87 15:10:44 -2738.471988 0.004160 MDMin: 88 15:10:45 -2738.471993 0.002695 MDMin: 89 15:10:45 -2738.472000 0.002471 MDMin: 90 15:10:46 -2738.472007 0.003509 MDMin: 91 15:10:46 -2738.472014 0.004718 MDMin: 92 15:10:47 -2738.472019 0.004480 MDMin: 93 15:10:47 -2738.472024 0.002562 MDMin: 94 15:10:48 -2738.472029 0.002333 MDMin: 95 15:10:48 -2738.472037 0.002746 MDMin: 96 15:10:49 -2738.472043 0.004008 MDMin: 97 15:10:49 -2738.472049 0.004172 MDMin: 98 15:10:50 -2738.472053 0.002789 MDMin: 99 15:10:50 -2738.472057 0.002053 MDMin: 100 15:10:51 -2738.472062 0.002422 MDMin: 101 15:10:51 -2738.472068 0.003134 MDMin: 102 15:10:52 -2738.472073 0.003818 MDMin: 103 15:10:52 -2738.472076 0.003124 MDMin: 104 15:10:53 -2738.472080 0.002254 MDMin: 105 15:10:53 -2738.472084 0.001961 MDMin: 106 15:10:54 -2738.472089 0.002389 MDMin: 107 15:10:54 -2738.472093 0.002859 MDMin: 108 15:10:55 -2738.472097 0.002913 MDMin: 109 15:10:56 -2738.472100 0.002101 MDMin: 110 15:10:56 -2738.472104 0.001799 MDMin: 111 15:10:57 -2738.472107 0.001828 MDMin: 112 15:10:57 -2738.472111 0.002210 MDMin: 113 15:10:58 -2738.472115 0.002328 MDMin: 114 15:10:58 -2738.472118 0.002013 MDMin: 115 15:10:59 -2738.472121 0.001597 MDMin: 116 15:10:59 -2738.472124 0.001708 MDMin: 117 15:11:00 -2738.472127 0.001942 MDMin: 118 15:11:01 -2738.472130 0.001915 MDMin: 119 15:11:01 -2738.472133 0.001563 MDMin: 120 15:11:02 -2738.472135 0.001519 MDMin: 121 15:11:02 -2738.472138 0.001581 MDMin: 122 15:11:03 -2738.472141 0.001679 MDMin: 123 15:11:03 -2738.472144 0.001674 MDMin: 124 15:11:04 -2738.472146 0.001574 MDMin: 125 15:11:05 -2738.472149 0.001507 MDMin: 126 15:11:05 -2738.472151 0.001533 MDMin: 127 15:11:06 -2738.472153 0.001578 MDMin: 128 15:11:06 -2738.472156 0.001276 MDMin: 129 15:11:07 -2738.472157 0.001629 MDMin: 130 15:11:07 -2738.472160 0.001606 MDMin: 131 15:11:08 -2738.472161 0.001557 MDMin: 132 15:11:09 -2738.472163 0.001236 MDMin: 133 15:11:09 -2738.472165 0.001538 MDMin: 134 15:11:10 -2738.472167 0.001475 MDMin: 135 15:11:10 -2738.472168 0.001510 MDMin: 136 15:11:11 -2738.472170 0.001433 MDMin: 137 15:11:11 -2738.472172 0.001496 MDMin: 138 15:11:12 -2738.472173 0.001534 MDMin: 139 15:11:12 -2738.472175 0.001581 MDMin: 140 15:11:13 -2738.472177 0.001557 MDMin: 141 15:11:13 -2738.472178 0.001531 MDMin: 142 15:11:14 -2738.472180 0.001514 MDMin: 143 15:11:14 -2738.472181 0.000777 Optimization terminated successfully. Current function value: 2738.467137 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8358463939907779 Migration Energy: 0.8622607006550425 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:11:20 -4352.998397 1.944111 MDMin: 1 15:11:21 -4353.273534 1.481741 MDMin: 2 15:11:21 -4353.675596 0.502480 MDMin: 3 15:11:22 -4353.832319 0.149658 MDMin: 4 15:11:23 -4353.868500 0.174854 MDMin: 5 15:11:23 -4353.879010 0.059166 MDMin: 6 15:11:24 -4353.886984 0.047964 MDMin: 7 15:11:24 -4353.893854 0.044235 MDMin: 8 15:11:25 -4353.898427 0.096175 MDMin: 9 15:11:25 -4353.900012 0.068446 MDMin: 10 15:11:26 -4353.900852 0.023456 MDMin: 11 15:11:27 -4353.902008 0.021428 MDMin: 12 15:11:27 -4353.903370 0.039273 MDMin: 13 15:11:28 -4353.904684 0.074788 MDMin: 14 15:11:28 -4353.905377 0.072326 MDMin: 15 15:11:29 -4353.905645 0.018745 MDMin: 16 15:11:30 -4353.906158 0.013466 MDMin: 17 15:11:30 -4353.906821 0.016940 MDMin: 18 15:11:31 -4353.907555 0.042608 MDMin: 19 15:11:31 -4353.908115 0.071918 MDMin: 20 15:11:32 -4353.908302 0.010550 MDMin: 21 15:11:32 -4353.908596 0.008905 MDMin: 22 15:11:33 -4353.908985 0.011170 MDMin: 23 15:11:33 -4353.909431 0.020560 MDMin: 24 15:11:34 -4353.909824 0.045645 MDMin: 25 15:11:35 -4353.909970 0.023110 MDMin: 26 15:11:35 -4353.910102 0.008088 MDMin: 27 15:11:36 -4353.910291 0.006930 MDMin: 28 15:11:36 -4353.910529 0.011034 MDMin: 29 15:11:37 -4353.910783 0.023992 MDMin: 30 15:11:37 -4353.910959 0.041206 MDMin: 31 15:11:38 -4353.911022 0.007173 MDMin: 32 15:11:39 -4353.911133 0.006525 MDMin: 33 15:11:39 -4353.911279 0.008307 MDMin: 34 15:11:40 -4353.911448 0.018105 MDMin: 35 15:11:40 -4353.911587 0.032109 MDMin: 36 15:11:41 -4353.911643 0.006795 MDMin: 37 15:11:41 -4353.911711 0.005033 MDMin: 38 15:11:42 -4353.911804 0.005096 MDMin: 39 15:11:42 -4353.911917 0.009253 MDMin: 40 15:11:43 -4353.912032 0.018300 MDMin: 41 15:11:43 -4353.912099 0.018670 MDMin: 42 15:11:44 -4353.912129 0.003144 MDMin: 43 15:11:45 -4353.912183 0.003061 MDMin: 44 15:11:45 -4353.912254 0.003277 MDMin: 45 15:11:46 -4353.912339 0.008687 MDMin: 46 15:11:46 -4353.912425 0.024536 MDMin: 47 15:11:47 -4353.912462 0.020757 MDMin: 48 15:11:48 -4353.912475 0.007071 MDMin: 49 15:11:48 -4353.912506 0.004078 MDMin: 50 15:11:49 -4353.912549 0.005438 MDMin: 51 15:11:49 -4353.912598 0.009261 MDMin: 52 15:11:50 -4353.912644 0.016957 MDMin: 53 15:11:50 -4353.912669 0.009677 MDMin: 54 15:11:51 -4353.912689 0.003736 MDMin: 55 15:11:51 -4353.912718 0.003229 MDMin: 56 15:11:52 -4353.912755 0.005439 MDMin: 57 15:11:53 -4353.912795 0.010510 MDMin: 58 15:11:53 -4353.912825 0.015125 MDMin: 59 15:11:54 -4353.912840 0.002483 MDMin: 60 15:11:54 -4353.912860 0.001931 MDMin: 61 15:11:55 -4353.912888 0.002548 MDMin: 62 15:11:55 -4353.912923 0.005280 MDMin: 63 15:11:56 -4353.912957 0.012079 MDMin: 64 15:11:56 -4353.912977 0.011774 MDMin: 65 15:11:57 -4353.912986 0.001385 MDMin: 66 15:11:57 -4353.913002 0.001649 MDMin: 67 15:11:58 -4353.913025 0.001906 MDMin: 68 15:11:59 -4353.913053 0.002763 MDMin: 69 15:11:59 -4353.913084 0.006328 MDMin: 70 15:12:00 -4353.913110 0.014151 MDMin: 71 15:12:00 -4353.913121 0.001228 MDMin: 72 15:12:01 -4353.913134 0.001105 MDMin: 73 15:12:01 -4353.913150 0.001832 MDMin: 74 15:12:02 -4353.913173 0.002451 MDMin: 75 15:12:02 -4353.913196 0.007033 MDMin: 76 15:12:03 -4353.913215 0.013836 MDMin: 77 15:12:03 -4353.913223 0.002064 MDMin: 78 15:12:04 -4353.913233 0.001675 MDMin: 79 15:12:04 -4353.913247 0.002032 MDMin: 80 15:12:05 -4353.913264 0.002802 MDMin: 81 15:12:06 -4353.913280 0.005045 MDMin: 82 15:12:06 -4353.913293 0.006149 MDMin: 83 15:12:07 -4353.913299 0.001007 MDMin: 84 15:12:07 -4353.913307 0.001466 MDMin: 85 15:12:08 -4353.913318 0.001859 MDMin: 86 15:12:09 -4353.913331 0.002516 MDMin: 87 15:12:09 -4353.913345 0.004378 MDMin: 88 15:12:10 -4353.913355 0.004908 MDMin: 89 15:12:10 -4353.913359 0.001591 MDMin: 90 15:12:11 -4353.913366 0.001469 MDMin: 91 15:12:11 -4353.913375 0.001882 MDMin: 92 15:12:12 -4353.913385 0.003175 MDMin: 93 15:12:12 -4353.913395 0.006019 MDMin: 94 15:12:13 -4353.913401 0.003630 MDMin: 95 15:12:13 -4353.913406 0.001329 MDMin: 96 15:12:14 -4353.913411 0.001486 MDMin: 97 15:12:15 -4353.913419 0.001874 MDMin: 98 15:12:15 -4353.913428 0.002536 MDMin: 99 15:12:16 -4353.913436 0.003805 MDMin: 100 15:12:16 -4353.913441 0.001904 MDMin: 101 15:12:17 -4353.913446 0.001411 MDMin: 102 15:12:17 -4353.913451 0.001594 MDMin: 103 15:12:18 -4353.913458 0.002422 MDMin: 104 15:12:18 -4353.913465 0.004752 MDMin: 105 15:12:19 -4353.913471 0.005801 MDMin: 106 15:12:19 -4353.913474 0.003345 MDMin: 107 15:12:20 -4353.913478 0.002357 MDMin: 108 15:12:20 -4353.913482 0.002698 MDMin: 109 15:12:21 -4353.913488 0.003890 MDMin: 110 15:12:22 -4353.913493 0.004670 MDMin: 111 15:12:22 -4353.913496 0.003434 MDMin: 112 15:12:23 -4353.913500 0.002309 MDMin: 113 15:12:23 -4353.913504 0.002311 MDMin: 114 15:12:24 -4353.913508 0.002847 MDMin: 115 15:12:24 -4353.913513 0.003661 MDMin: 116 15:12:25 -4353.913517 0.003377 MDMin: 117 15:12:25 -4353.913520 0.002399 MDMin: 118 15:12:26 -4353.913524 0.001960 MDMin: 119 15:12:26 -4353.913527 0.002180 MDMin: 120 15:12:27 -4353.913532 0.002594 MDMin: 121 15:12:28 -4353.913535 0.003237 MDMin: 122 15:12:28 -4353.913539 0.002710 MDMin: 123 15:12:29 -4353.913541 0.002044 MDMin: 124 15:12:29 -4353.913545 0.001798 MDMin: 125 15:12:30 -4353.913547 0.001963 MDMin: 126 15:12:30 -4353.913551 0.002294 MDMin: 127 15:12:31 -4353.913554 0.002407 MDMin: 128 15:12:32 -4353.913557 0.001836 MDMin: 129 15:12:32 -4353.913559 0.001688 MDMin: 130 15:12:33 -4353.913562 0.001741 MDMin: 131 15:12:33 -4353.913564 0.001933 MDMin: 132 15:12:34 -4353.913567 0.001981 MDMin: 133 15:12:34 -4353.913570 0.001801 MDMin: 134 15:12:35 -4353.913572 0.001507 MDMin: 135 15:12:35 -4353.913575 0.001548 MDMin: 136 15:12:36 -4353.913577 0.001602 MDMin: 137 15:12:36 -4353.913580 0.001201 MDMin: 138 15:12:37 -4353.913582 0.001657 MDMin: 139 15:12:37 -4353.913584 0.001919 MDMin: 140 15:12:38 -4353.913586 0.002104 MDMin: 141 15:12:39 -4353.913588 0.001891 MDMin: 142 15:12:39 -4353.913590 0.002109 MDMin: 143 15:12:40 -4353.913592 0.002186 MDMin: 144 15:12:40 -4353.913594 0.001986 MDMin: 145 15:12:41 -4353.913596 0.001761 MDMin: 146 15:12:41 -4353.913598 0.001617 MDMin: 147 15:12:42 -4353.913600 0.001699 MDMin: 148 15:12:42 -4353.913601 0.001739 MDMin: 149 15:12:43 -4353.913603 0.001746 MDMin: 150 15:12:43 -4353.913605 0.001567 MDMin: 151 15:12:44 -4353.913607 0.001495 MDMin: 152 15:12:45 -4353.913609 0.001529 MDMin: 153 15:12:45 -4353.913610 0.001556 MDMin: 154 15:12:46 -4353.913612 0.001567 MDMin: 155 15:12:46 -4353.913613 0.001550 MDMin: 156 15:12:47 -4353.913615 0.001232 MDMin: 157 15:12:48 -4353.913616 0.001584 MDMin: 158 15:12:48 -4353.913618 0.001623 MDMin: 159 15:12:49 -4353.913619 0.001724 MDMin: 160 15:12:49 -4353.913621 0.001204 MDMin: 161 15:12:50 -4353.913622 0.001532 MDMin: 162 15:12:50 -4353.913624 0.001444 MDMin: 163 15:12:51 -4353.913625 0.001511 MDMin: 164 15:12:51 -4353.913626 0.001466 MDMin: 165 15:12:52 -4353.913627 0.001510 MDMin: 166 15:12:52 -4353.913629 0.001517 MDMin: 167 15:12:53 -4353.913630 0.001538 MDMin: 168 15:12:54 -4353.913631 0.001520 MDMin: 169 15:12:54 -4353.913633 0.001511 MDMin: 170 15:12:55 -4353.913634 0.001499 MDMin: 171 15:12:55 -4353.913635 0.001505 MDMin: 172 15:12:56 -4353.913636 0.001507 MDMin: 173 15:12:56 -4353.913637 0.001512 MDMin: 174 15:12:57 -4353.913638 0.001508 MDMin: 175 15:12:57 -4353.913640 0.000780 Optimization terminated successfully. Current function value: 4353.908570 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8349229347513756 Migration Energy: 0.8648413781302224 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8566917533535161, 1.837734043475166] [6, 0.8622607006550425, 1.8358463939907779] [7, 0.8648413781302224, 1.8349229347513756] [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: [0.8566917533535161, 0.8622607006550425] Fitting Results: (array([ 0.86991035, -1.65232502]), 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: [0.8622607006550425, 0.8648413781302224] Fitting Results: (array([ 0.86923056, -1.50549002]), 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: [0.8566917533535161, 0.8622607006550425, 0.8648413781302224] Fitting Results: (array([ 0.8696056 , -1.60970411]), array([1.79240409e-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: [1.837734043475166, 1.8358463939907779] Fitting Results: (array([1.83325347, 0.56007183]), 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: [1.8358463939907779, 1.8349229347513756] Fitting Results: (array([1.83335233, 0.53871849]), 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: [1.837734043475166, 1.8358463939907779, 1.8349229347513756] Fitting Results: (array([1.83329779, 0.55387372]), array([3.79060214e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8692305618675366, 0.0003750427173413451] Vacancy Formation Energy: [1.8333523269111331, 5.454021865936021e-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" 0.8692305618675366 "source-unit" "eV" "source-std-uncert-value" 0.0003750427173413451 } "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" 3.199965691438412 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "host-c" { "source-value" 5.225522092290981 "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" [ "Zr" ] } } { "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" 1.8333523269111331 "source-unit" "eV" "source-std-uncert-value" 5.454021865936021e-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" 3.199965691438412 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "host-c" { "source-value" 5.225522092290981 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.720024332610187 "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" 3.199965691438412 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1999656914384116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225522092290981 "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" [ "Zr" ] } } ]