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: Mg EAM_Dynamo_Sun_Mendelev_Mg__MO_848345414202_004 hcp [3.1267813928100003, 5.39395328445] 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 11:06:00 -376.353272 0.8010 MDMin: 1 11:06:00 -376.405131 0.7155 MDMin: 2 11:06:00 -376.521349 0.4905 MDMin: 3 11:06:00 -376.624182 0.2234 MDMin: 4 11:06:00 -376.682911 0.0752 MDMin: 5 11:06:00 -376.712025 0.0563 MDMin: 6 11:06:00 -376.725930 0.0742 MDMin: 7 11:06:01 -376.729900 0.0465 MDMin: 8 11:06:01 -376.731441 0.0235 MDMin: 9 11:06:01 -376.733432 0.0221 MDMin: 10 11:06:01 -376.735700 0.0198 MDMin: 11 11:06:01 -376.738128 0.0230 MDMin: 12 11:06:01 -376.740519 0.0385 MDMin: 13 11:06:02 -376.742244 0.0851 MDMin: 14 11:06:02 -376.742581 0.0236 MDMin: 15 11:06:02 -376.743208 0.0140 MDMin: 16 11:06:02 -376.743902 0.0150 MDMin: 17 11:06:02 -376.744646 0.0164 MDMin: 18 11:06:02 -376.745388 0.0221 MDMin: 19 11:06:03 -376.745926 0.0259 MDMin: 20 11:06:03 -376.746254 0.0123 MDMin: 21 11:06:03 -376.746576 0.0096 MDMin: 22 11:06:03 -376.746948 0.0084 MDMin: 23 11:06:03 -376.747387 0.0103 MDMin: 24 11:06:03 -376.747821 0.0134 MDMin: 25 11:06:03 -376.748230 0.0227 MDMin: 26 11:06:04 -376.748450 0.0158 MDMin: 27 11:06:04 -376.748616 0.0072 MDMin: 28 11:06:04 -376.748809 0.0061 MDMin: 29 11:06:04 -376.749044 0.0059 MDMin: 30 11:06:04 -376.749319 0.0073 MDMin: 31 11:06:04 -376.749595 0.0126 MDMin: 32 11:06:04 -376.749856 0.0192 MDMin: 33 11:06:04 -376.749977 0.0127 MDMin: 34 11:06:04 -376.750070 0.0048 MDMin: 35 11:06:05 -376.750184 0.0046 MDMin: 36 11:06:05 -376.750326 0.0044 MDMin: 37 11:06:05 -376.750498 0.0049 MDMin: 38 11:06:05 -376.750674 0.0080 MDMin: 39 11:06:05 -376.750855 0.0170 MDMin: 40 11:06:05 -376.750944 0.0139 MDMin: 41 11:06:05 -376.750997 0.0037 MDMin: 42 11:06:06 -376.751065 0.0036 MDMin: 43 11:06:06 -376.751162 0.0036 MDMin: 44 11:06:06 -376.751267 0.0035 MDMin: 45 11:06:06 -376.751402 0.0030 MDMin: 46 11:06:06 -376.751539 0.0032 MDMin: 47 11:06:07 -376.751692 0.0038 MDMin: 48 11:06:07 -376.751846 0.0112 MDMin: 49 11:06:07 -376.751940 0.0192 MDMin: 50 11:06:07 -376.751955 0.0114 MDMin: 51 11:06:08 -376.751989 0.0025 MDMin: 52 11:06:08 -376.752034 0.0027 MDMin: 53 11:06:08 -376.752088 0.0026 MDMin: 54 11:06:08 -376.752160 0.0026 MDMin: 55 11:06:09 -376.752232 0.0027 MDMin: 56 11:06:09 -376.752321 0.0062 MDMin: 57 11:06:09 -376.752391 0.0144 MDMin: 58 11:06:09 -376.752421 0.0038 MDMin: 59 11:06:09 -376.752447 0.0021 MDMin: 60 11:06:09 -376.752484 0.0023 MDMin: 61 11:06:09 -376.752526 0.0021 MDMin: 62 11:06:10 -376.752582 0.0024 MDMin: 63 11:06:10 -376.752638 0.0039 MDMin: 64 11:06:10 -376.752694 0.0082 MDMin: 65 11:06:10 -376.752727 0.0063 MDMin: 66 11:06:11 -376.752744 0.0020 MDMin: 67 11:06:11 -376.752769 0.0018 MDMin: 68 11:06:11 -376.752803 0.0020 MDMin: 69 11:06:11 -376.752840 0.0019 MDMin: 70 11:06:11 -376.752889 0.0015 MDMin: 71 11:06:11 -376.752936 0.0021 MDMin: 72 11:06:12 -376.752989 0.0056 MDMin: 73 11:06:12 -376.753026 0.0083 MDMin: 74 11:06:12 -376.753035 0.0021 MDMin: 75 11:06:12 -376.753052 0.0016 MDMin: 76 11:06:12 -376.753076 0.0017 MDMin: 77 11:06:12 -376.753101 0.0016 MDMin: 78 11:06:12 -376.753135 0.0017 MDMin: 79 11:06:12 -376.753167 0.0033 MDMin: 80 11:06:13 -376.753199 0.0057 MDMin: 81 11:06:13 -376.753215 0.0030 MDMin: 82 11:06:13 -376.753228 0.0016 MDMin: 83 11:06:13 -376.753244 0.0014 MDMin: 84 11:06:13 -376.753265 0.0016 MDMin: 85 11:06:14 -376.753288 0.0015 MDMin: 86 11:06:14 -376.753316 0.0026 MDMin: 87 11:06:14 -376.753338 0.0049 MDMin: 88 11:06:14 -376.753355 0.0037 MDMin: 89 11:06:14 -376.753364 0.0014 MDMin: 90 11:06:14 -376.753376 0.0013 MDMin: 91 11:06:15 -376.753392 0.0014 MDMin: 92 11:06:15 -376.753410 0.0014 MDMin: 93 11:06:15 -376.753433 0.0014 MDMin: 94 11:06:15 -376.753453 0.0028 MDMin: 95 11:06:15 -376.753473 0.0046 MDMin: 96 11:06:15 -376.753482 0.0013 MDMin: 97 11:06:16 -376.753490 0.0012 MDMin: 98 11:06:16 -376.753503 0.0011 MDMin: 99 11:06:16 -376.753515 0.0014 MDMin: 100 11:06:16 -376.753533 0.0012 MDMin: 101 11:06:16 -376.753551 0.0021 MDMin: 102 11:06:16 -376.753566 0.0036 MDMin: 103 11:06:16 -376.753577 0.0026 MDMin: 104 11:06:17 -376.753584 0.0013 MDMin: 105 11:06:17 -376.753591 0.0011 MDMin: 106 11:06:17 -376.753602 0.0010 Optimization terminated successfully. Current function value: 376.749832 Iterations: 15 Function evaluations: 30 Formation Energy: 0.854076277269 Migration Energy: 0.612434546977 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:06:21 -652.800020 0.8017 MDMin: 1 11:06:21 -652.851975 0.7161 MDMin: 2 11:06:22 -652.968340 0.4911 MDMin: 3 11:06:22 -653.071018 0.2230 MDMin: 4 11:06:22 -653.128969 0.0750 MDMin: 5 11:06:22 -653.156721 0.0557 MDMin: 6 11:06:23 -653.168699 0.0744 MDMin: 7 11:06:23 -653.172398 0.0279 MDMin: 8 11:06:23 -653.174600 0.0248 MDMin: 9 11:06:23 -653.176946 0.0236 MDMin: 10 11:06:23 -653.179347 0.0315 MDMin: 11 11:06:24 -653.181386 0.0692 MDMin: 12 11:06:24 -653.182333 0.0491 MDMin: 13 11:06:24 -653.182833 0.0141 MDMin: 14 11:06:24 -653.183565 0.0134 MDMin: 15 11:06:25 -653.184473 0.0124 MDMin: 16 11:06:25 -653.185523 0.0115 MDMin: 17 11:06:25 -653.186648 0.0103 MDMin: 18 11:06:25 -653.187786 0.0183 MDMin: 19 11:06:25 -653.188745 0.0516 MDMin: 20 11:06:25 -653.189036 0.0185 MDMin: 21 11:06:26 -653.189241 0.0081 MDMin: 22 11:06:26 -653.189525 0.0076 MDMin: 23 11:06:26 -653.189883 0.0074 MDMin: 24 11:06:27 -653.190300 0.0068 MDMin: 25 11:06:27 -653.190755 0.0071 MDMin: 26 11:06:27 -653.191230 0.0115 MDMin: 27 11:06:27 -653.191612 0.0243 MDMin: 28 11:06:28 -653.191730 0.0052 MDMin: 29 11:06:28 -653.191873 0.0052 MDMin: 30 11:06:28 -653.192044 0.0049 MDMin: 31 11:06:29 -653.192258 0.0049 MDMin: 32 11:06:29 -653.192485 0.0051 MDMin: 33 11:06:30 -653.192727 0.0102 MDMin: 34 11:06:30 -653.192881 0.0138 MDMin: 35 11:06:30 -653.192934 0.0040 MDMin: 36 11:06:30 -653.193021 0.0039 MDMin: 37 11:06:31 -653.193126 0.0037 MDMin: 38 11:06:31 -653.193260 0.0037 MDMin: 39 11:06:31 -653.193401 0.0041 MDMin: 40 11:06:31 -653.193554 0.0075 MDMin: 41 11:06:31 -653.193654 0.0106 MDMin: 42 11:06:32 -653.193700 0.0030 MDMin: 43 11:06:32 -653.193763 0.0030 MDMin: 44 11:06:32 -653.193838 0.0029 MDMin: 45 11:06:33 -653.193936 0.0029 MDMin: 46 11:06:33 -653.194039 0.0028 MDMin: 47 11:06:33 -653.194164 0.0029 MDMin: 48 11:06:33 -653.194279 0.0044 MDMin: 49 11:06:34 -653.194387 0.0079 MDMin: 50 11:06:34 -653.194436 0.0033 MDMin: 51 11:06:34 -653.194469 0.0024 MDMin: 52 11:06:35 -653.194512 0.0021 MDMin: 53 11:06:35 -653.194568 0.0023 MDMin: 54 11:06:35 -653.194628 0.0022 MDMin: 55 11:06:35 -653.194702 0.0031 MDMin: 56 11:06:36 -653.194764 0.0067 MDMin: 57 11:06:36 -653.194804 0.0059 MDMin: 58 11:06:36 -653.194823 0.0019 MDMin: 59 11:06:37 -653.194854 0.0020 MDMin: 60 11:06:37 -653.194889 0.0019 MDMin: 61 11:06:38 -653.194938 0.0016 MDMin: 62 11:06:38 -653.194987 0.0019 MDMin: 63 11:06:38 -653.195045 0.0042 MDMin: 64 11:06:38 -653.195095 0.0096 MDMin: 65 11:06:39 -653.195112 0.0016 MDMin: 66 11:06:39 -653.195132 0.0017 MDMin: 67 11:06:39 -653.195158 0.0016 MDMin: 68 11:06:39 -653.195193 0.0017 MDMin: 69 11:06:40 -653.195229 0.0017 MDMin: 70 11:06:40 -653.195275 0.0021 MDMin: 71 11:06:40 -653.195313 0.0046 MDMin: 72 11:06:40 -653.195341 0.0042 MDMin: 73 11:06:40 -653.195354 0.0013 MDMin: 74 11:06:41 -653.195373 0.0016 MDMin: 75 11:06:41 -653.195395 0.0014 MDMin: 76 11:06:41 -653.195425 0.0016 MDMin: 77 11:06:41 -653.195456 0.0016 MDMin: 78 11:06:42 -653.195496 0.0022 MDMin: 79 11:06:42 -653.195530 0.0033 MDMin: 80 11:06:42 -653.195566 0.0040 MDMin: 81 11:06:42 -653.195588 0.0022 MDMin: 82 11:06:43 -653.195599 0.0014 MDMin: 83 11:06:43 -653.195613 0.0012 MDMin: 84 11:06:43 -653.195633 0.0014 MDMin: 85 11:06:43 -653.195654 0.0013 MDMin: 86 11:06:44 -653.195680 0.0022 MDMin: 87 11:06:44 -653.195702 0.0049 MDMin: 88 11:06:44 -653.195718 0.0039 MDMin: 89 11:06:45 -653.195725 0.0011 MDMin: 90 11:06:45 -653.195737 0.0012 MDMin: 91 11:06:45 -653.195751 0.0012 MDMin: 92 11:06:45 -653.195770 0.0013 MDMin: 93 11:06:46 -653.195789 0.0015 MDMin: 94 11:06:46 -653.195815 0.0012 MDMin: 95 11:06:46 -653.195835 0.0028 MDMin: 96 11:06:46 -653.195854 0.0042 MDMin: 97 11:06:47 -653.195860 0.0011 MDMin: 98 11:06:47 -653.195870 0.0011 MDMin: 99 11:06:47 -653.195881 0.0011 MDMin: 100 11:06:48 -653.195897 0.0012 MDMin: 101 11:06:48 -653.195913 0.0014 MDMin: 102 11:06:48 -653.195934 0.0019 MDMin: 103 11:06:49 -653.195951 0.0027 MDMin: 104 11:06:49 -653.195969 0.0030 MDMin: 105 11:06:50 -653.195979 0.0016 MDMin: 106 11:06:50 -653.195986 0.0012 MDMin: 107 11:06:50 -653.195996 0.0009 Optimization terminated successfully. Current function value: 653.192290 Iterations: 15 Function evaluations: 30 Formation Energy: 0.853915953289 Migration Energy: 0.617423097665 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:06:54 -1038.611042 0.8018 MDMin: 1 11:06:54 -1038.662981 0.7159 MDMin: 2 11:06:55 -1038.779286 0.4910 MDMin: 3 11:06:55 -1038.881965 0.2232 MDMin: 4 11:06:55 -1038.939725 0.0750 MDMin: 5 11:06:56 -1038.966961 0.0555 MDMin: 6 11:06:56 -1038.978402 0.0762 MDMin: 7 11:06:56 -1038.981766 0.0263 MDMin: 8 11:06:57 -1038.984022 0.0240 MDMin: 9 11:06:57 -1038.986350 0.0242 MDMin: 10 11:06:57 -1038.988695 0.0350 MDMin: 11 11:06:58 -1038.990474 0.0759 MDMin: 12 11:06:58 -1038.991163 0.0244 MDMin: 13 11:06:59 -1038.991823 0.0141 MDMin: 14 11:06:59 -1038.992623 0.0128 MDMin: 15 11:06:59 -1038.993584 0.0125 MDMin: 16 11:07:00 -1038.994592 0.0170 MDMin: 17 11:07:00 -1038.995552 0.0286 MDMin: 18 11:07:00 -1038.996099 0.0306 MDMin: 19 11:07:01 -1038.996359 0.0090 MDMin: 20 11:07:01 -1038.996719 0.0086 MDMin: 21 11:07:01 -1038.997183 0.0082 MDMin: 22 11:07:02 -1038.997720 0.0077 MDMin: 23 11:07:02 -1038.998312 0.0074 MDMin: 24 11:07:02 -1038.998937 0.0085 MDMin: 25 11:07:03 -1038.999531 0.0269 MDMin: 26 11:07:03 -1038.999867 0.0431 MDMin: 27 11:07:03 -1038.999896 0.0323 MDMin: 28 11:07:04 -1038.999984 0.0073 MDMin: 29 11:07:04 -1039.000135 0.0058 MDMin: 30 11:07:04 -1039.000330 0.0052 MDMin: 31 11:07:05 -1039.000553 0.0057 MDMin: 32 11:07:05 -1039.000806 0.0083 MDMin: 33 11:07:06 -1039.001043 0.0170 MDMin: 34 11:07:06 -1039.001202 0.0168 MDMin: 35 11:07:07 -1039.001275 0.0043 MDMin: 36 11:07:07 -1039.001380 0.0041 MDMin: 37 11:07:07 -1039.001510 0.0040 MDMin: 38 11:07:08 -1039.001669 0.0037 MDMin: 39 11:07:08 -1039.001845 0.0038 MDMin: 40 11:07:09 -1039.002038 0.0042 MDMin: 41 11:07:09 -1039.002217 0.0111 MDMin: 42 11:07:09 -1039.002309 0.0117 MDMin: 43 11:07:10 -1039.002337 0.0039 MDMin: 44 11:07:10 -1039.002387 0.0030 MDMin: 45 11:07:11 -1039.002457 0.0028 MDMin: 46 11:07:11 -1039.002541 0.0029 MDMin: 47 11:07:12 -1039.002641 0.0031 MDMin: 48 11:07:12 -1039.002747 0.0062 MDMin: 49 11:07:12 -1039.002841 0.0117 MDMin: 50 11:07:13 -1039.002885 0.0045 MDMin: 51 11:07:13 -1039.002920 0.0024 MDMin: 52 11:07:14 -1039.002970 0.0024 MDMin: 53 11:07:14 -1039.003029 0.0023 MDMin: 54 11:07:14 -1039.003102 0.0024 MDMin: 55 11:07:15 -1039.003178 0.0043 MDMin: 56 11:07:15 -1039.003250 0.0083 MDMin: 57 11:07:16 -1039.003287 0.0050 MDMin: 58 11:07:16 -1039.003314 0.0020 MDMin: 59 11:07:16 -1039.003347 0.0019 MDMin: 60 11:07:17 -1039.003392 0.0019 MDMin: 61 11:07:17 -1039.003444 0.0019 MDMin: 62 11:07:18 -1039.003504 0.0025 MDMin: 63 11:07:18 -1039.003563 0.0055 MDMin: 64 11:07:18 -1039.003609 0.0073 MDMin: 65 11:07:19 -1039.003625 0.0016 MDMin: 66 11:07:19 -1039.003651 0.0017 MDMin: 67 11:07:20 -1039.003682 0.0016 MDMin: 68 11:07:20 -1039.003722 0.0017 MDMin: 69 11:07:20 -1039.003767 0.0017 MDMin: 70 11:07:21 -1039.003819 0.0023 MDMin: 71 11:07:21 -1039.003871 0.0036 MDMin: 72 11:07:22 -1039.003921 0.0061 MDMin: 73 11:07:22 -1039.003958 0.0079 MDMin: 74 11:07:22 -1039.003986 0.0024 MDMin: 75 11:07:23 -1039.004005 0.0014 MDMin: 76 11:07:23 -1039.004028 0.0014 MDMin: 77 11:07:24 -1039.004056 0.0014 MDMin: 78 11:07:24 -1039.004088 0.0017 MDMin: 79 11:07:24 -1039.004122 0.0034 MDMin: 80 11:07:25 -1039.004150 0.0072 MDMin: 81 11:07:25 -1039.004164 0.0015 MDMin: 82 11:07:26 -1039.004176 0.0013 MDMin: 83 11:07:26 -1039.004193 0.0012 MDMin: 84 11:07:26 -1039.004214 0.0013 MDMin: 85 11:07:27 -1039.004238 0.0014 MDMin: 86 11:07:27 -1039.004265 0.0026 MDMin: 87 11:07:28 -1039.004288 0.0045 MDMin: 88 11:07:28 -1039.004303 0.0026 MDMin: 89 11:07:28 -1039.004312 0.0012 MDMin: 90 11:07:29 -1039.004326 0.0011 MDMin: 91 11:07:29 -1039.004342 0.0012 MDMin: 92 11:07:30 -1039.004362 0.0013 MDMin: 93 11:07:30 -1039.004383 0.0017 MDMin: 94 11:07:30 -1039.004404 0.0030 MDMin: 95 11:07:31 -1039.004421 0.0032 MDMin: 96 11:07:31 -1039.004430 0.0012 MDMin: 97 11:07:31 -1039.004441 0.0011 MDMin: 98 11:07:32 -1039.004454 0.0011 MDMin: 99 11:07:32 -1039.004470 0.0012 MDMin: 100 11:07:33 -1039.004487 0.0014 MDMin: 101 11:07:33 -1039.004506 0.0023 MDMin: 102 11:07:33 -1039.004521 0.0034 MDMin: 103 11:07:34 -1039.004533 0.0019 MDMin: 104 11:07:34 -1039.004541 0.0011 MDMin: 105 11:07:35 -1039.004552 0.0010 MDMin: 106 11:07:35 -1039.004564 0.0011 MDMin: 107 11:07:35 -1039.004578 0.0013 MDMin: 108 11:07:36 -1039.004593 0.0020 MDMin: 109 11:07:36 -1039.004606 0.0025 MDMin: 110 11:07:37 -1039.004615 0.0021 MDMin: 111 11:07:37 -1039.004622 0.0013 MDMin: 112 11:07:37 -1039.004631 0.0011 MDMin: 113 11:07:38 -1039.004640 0.0014 MDMin: 114 11:07:38 -1039.004652 0.0019 MDMin: 115 11:07:38 -1039.004662 0.0028 MDMin: 116 11:07:39 -1039.004672 0.0028 MDMin: 117 11:07:39 -1039.004678 0.0018 MDMin: 118 11:07:40 -1039.004687 0.0011 MDMin: 119 11:07:40 -1039.004693 0.0011 MDMin: 120 11:07:40 -1039.004704 0.0013 MDMin: 121 11:07:41 -1039.004713 0.0018 MDMin: 122 11:07:41 -1039.004723 0.0021 MDMin: 123 11:07:41 -1039.004730 0.0019 MDMin: 124 11:07:42 -1039.004737 0.0013 MDMin: 125 11:07:42 -1039.004744 0.0010 Optimization terminated successfully. Current function value: 1039.001062 Iterations: 15 Function evaluations: 30 Formation Energy: 0.853815426041 Migration Energy: 0.619800214117 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6124345469769423, 0.8540762772686321] [6, 0.6174230976646413, 0.8539159532892882] [7, 0.6198002141170491, 0.8538154260406827] [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: [0.6124345469769423, 0.6174230976646413] Fitting Results: (array([ 0.6242755 , -1.48011943]), 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: [0.6174230976646413, 0.6198002141170491] Fitting Results: (array([ 0.62384318, -1.38673861]), 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: [0.6124345469769423, 0.6174230976646413, 0.6198002141170491] Fitting Results: (array([ 0.6240817 , -1.45301434]), array([7.24923427e-09]), 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: [0.8540762772686321, 0.8539159532892882] Fitting Results: (array([0.85369573, 0.04756865]), 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: [0.8539159532892882, 0.8538154260406827] Fitting Results: (array([0.85364445, 0.05864459]), 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: [0.8540762772686321, 0.8539159532892882, 0.8538154260406827] Fitting Results: (array([0.85367274, 0.0507836 ]), array([1.01985304e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6238431838313804, 0.0002386728592396788] Vacancy Formation Energy: [0.8536444505627392, 2.8963649935579822e-05] FIRE Uncertainty: 6.21079630037e-06 [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" 0.6238431838313804 "source-unit" "eV" "source-std-uncert-value" 0.0002386728592396788 } "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" 3.1267813928100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } } { "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" 0.8536444505627392 "source-unit" "eV" "source-std-uncert-value" 2.8963649935579822e-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" 3.1267813928100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "host-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.0378822703149178 "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" 3.1267813928100003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1267813928100003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.39395328445 "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" [ "Mg" ] } } ]