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_Zr__MO_103270551167_005 hcp [3.2017461186035736, 5.206735513182358] 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 10:34:27 -1580.051417 1.9423 MDMin: 1 10:34:28 -1580.325966 1.4806 MDMin: 2 10:34:28 -1580.728505 0.4971 MDMin: 3 10:34:29 -1580.886445 0.1601 MDMin: 4 10:34:29 -1580.925281 0.1751 MDMin: 5 10:34:29 -1580.937822 0.0655 MDMin: 6 10:34:30 -1580.947459 0.0523 MDMin: 7 10:34:30 -1580.954859 0.0504 MDMin: 8 10:34:31 -1580.960202 0.0988 MDMin: 9 10:34:32 -1580.962138 0.0723 MDMin: 10 10:34:33 -1580.962716 0.0281 MDMin: 11 10:34:34 -1580.963780 0.0273 MDMin: 12 10:34:35 -1580.964781 0.0319 MDMin: 13 10:34:36 -1580.966472 0.0651 MDMin: 14 10:34:37 -1580.967021 0.0536 MDMin: 15 10:34:38 -1580.967062 0.0140 MDMin: 16 10:34:39 -1580.967513 0.0124 MDMin: 17 10:34:39 -1580.967924 0.0143 MDMin: 18 10:34:41 -1580.968733 0.0366 MDMin: 19 10:34:41 -1580.969463 0.1135 MDMin: 20 10:34:43 -1580.969469 0.0130 MDMin: 21 10:34:43 -1580.969649 0.0100 MDMin: 22 10:34:44 -1580.970093 0.0101 MDMin: 23 10:34:45 -1580.970508 0.0240 MDMin: 24 10:34:47 -1580.970785 0.0512 MDMin: 25 10:34:48 -1580.970825 0.0162 MDMin: 26 10:34:49 -1580.970957 0.0121 MDMin: 27 10:34:49 -1580.971321 0.0157 MDMin: 28 10:34:50 -1580.971509 0.0269 MDMin: 29 10:34:51 -1580.971456 0.0381 MDMin: 30 10:34:52 -1580.971461 0.0079 MDMin: 31 10:34:53 -1580.971425 0.0067 MDMin: 32 10:34:54 -1580.971744 0.0075 MDMin: 33 10:34:54 -1580.971891 0.0163 MDMin: 34 10:34:55 -1580.971890 0.0291 MDMin: 35 10:34:56 -1580.971946 0.0113 MDMin: 36 10:34:57 -1580.971937 0.0054 MDMin: 37 10:34:58 -1580.972079 0.0051 MDMin: 38 10:34:58 -1580.972238 0.0085 MDMin: 39 10:34:59 -1580.972208 0.0156 MDMin: 40 10:35:00 -1580.972208 0.0193 MDMin: 41 10:35:01 -1580.972173 0.0028 MDMin: 42 10:35:02 -1580.972221 0.0025 MDMin: 43 10:35:03 -1580.972221 0.0025 MDMin: 44 10:35:04 -1580.972236 0.0030 MDMin: 45 10:35:04 -1580.972453 0.0119 MDMin: 46 10:35:05 -1580.972330 0.0357 MDMin: 47 10:35:06 -1580.972342 0.0089 MDMin: 48 10:35:06 -1580.972244 0.0090 MDMin: 49 10:35:07 -1580.972274 0.0092 MDMin: 50 10:35:08 -1580.972304 0.0104 MDMin: 51 10:35:09 -1580.972208 0.0101 MDMin: 52 10:35:10 -1580.972288 0.0079 MDMin: 53 10:35:11 -1580.972312 0.0074 MDMin: 54 10:35:12 -1580.972343 0.0075 MDMin: 55 10:35:12 -1580.972296 0.0090 MDMin: 56 10:35:14 -1580.972446 0.0084 MDMin: 57 10:35:15 -1580.972530 0.0071 MDMin: 58 10:35:17 -1580.972484 0.0059 MDMin: 59 10:35:18 -1580.972568 0.0066 MDMin: 60 10:35:19 -1580.972588 0.0073 MDMin: 61 10:35:20 -1580.972541 0.0076 MDMin: 62 10:35:21 -1580.972492 0.0058 MDMin: 63 10:35:23 -1580.972506 0.0052 MDMin: 64 10:35:24 -1580.972522 0.0052 MDMin: 65 10:35:25 -1580.972538 0.0065 MDMin: 66 10:35:25 -1580.972553 0.0063 MDMin: 67 10:35:26 -1580.972565 0.0053 MDMin: 68 10:35:27 -1580.972577 0.0041 MDMin: 69 10:35:28 -1580.972653 0.0046 MDMin: 70 10:35:30 -1580.972667 0.0051 MDMin: 71 10:35:30 -1580.972678 0.0058 MDMin: 72 10:35:32 -1580.972689 0.0045 MDMin: 73 10:35:33 -1580.972698 0.0036 MDMin: 74 10:35:34 -1580.972708 0.0034 MDMin: 75 10:35:35 -1580.972718 0.0042 MDMin: 76 10:35:36 -1580.972728 0.0046 MDMin: 77 10:35:37 -1580.972801 0.0042 MDMin: 78 10:35:39 -1580.972808 0.0029 MDMin: 79 10:35:40 -1580.972881 0.0029 MDMin: 80 10:35:41 -1580.972889 0.0031 MDMin: 81 10:35:42 -1580.972897 0.0039 MDMin: 82 10:35:43 -1580.972839 0.0036 MDMin: 83 10:35:45 -1580.972910 0.0029 MDMin: 84 10:35:46 -1580.972981 0.0022 MDMin: 85 10:35:47 -1580.973051 0.0027 MDMin: 86 10:35:48 -1580.973058 0.0032 MDMin: 87 10:35:50 -1580.973129 0.0038 MDMin: 88 10:35:51 -1580.973134 0.0027 MDMin: 89 10:35:52 -1580.973138 0.0023 MDMin: 90 10:35:52 -1580.973143 0.0023 MDMin: 91 10:35:54 -1580.973149 0.0031 MDMin: 92 10:35:56 -1580.973154 0.0037 MDMin: 93 10:35:57 -1580.973158 0.0037 MDMin: 94 10:35:58 -1580.973162 0.0026 MDMin: 95 10:35:59 -1580.973165 0.0024 MDMin: 96 10:36:00 -1580.973105 0.0025 MDMin: 97 10:36:01 -1580.973109 0.0032 MDMin: 98 10:36:01 -1580.973113 0.0032 MDMin: 99 10:36:01 -1580.973245 0.0026 MDMin: 100 10:36:03 -1580.973313 0.0020 MDMin: 101 10:36:04 -1580.973381 0.0021 MDMin: 102 10:36:05 -1580.973320 0.0023 MDMin: 103 10:36:06 -1580.973323 0.0027 MDMin: 104 10:36:07 -1580.973326 0.0022 MDMin: 105 10:36:08 -1580.973329 0.0019 MDMin: 106 10:36:09 -1580.973331 0.0017 MDMin: 107 10:36:10 -1580.973399 0.0019 MDMin: 108 10:36:12 -1580.973401 0.0023 MDMin: 109 10:36:13 -1580.973468 0.0024 MDMin: 110 10:36:14 -1580.973470 0.0019 MDMin: 111 10:36:16 -1580.973473 0.0015 MDMin: 112 10:36:17 -1580.973474 0.0015 MDMin: 113 10:36:18 -1580.973541 0.0017 MDMin: 114 10:36:19 -1580.973479 0.0019 MDMin: 115 10:36:20 -1580.973481 0.0017 MDMin: 116 10:36:22 -1580.973483 0.0015 MDMin: 117 10:36:22 -1580.973484 0.0014 MDMin: 118 10:36:23 -1580.973486 0.0015 MDMin: 119 10:36:24 -1580.973424 0.0015 MDMin: 120 10:36:24 -1580.973426 0.0016 MDMin: 121 10:36:25 -1580.973492 0.0015 MDMin: 122 10:36:26 -1580.973493 0.0015 MDMin: 123 10:36:27 -1580.973495 0.0015 MDMin: 124 10:36:28 -1580.973497 0.0015 MDMin: 125 10:36:29 -1580.973498 0.0015 MDMin: 126 10:36:30 -1580.973500 0.0015 MDMin: 127 10:36:31 -1580.973501 0.0015 MDMin: 128 10:36:31 -1580.973503 0.0015 MDMin: 129 10:36:32 -1580.973504 0.0015 MDMin: 130 10:36:33 -1580.973505 0.0015 MDMin: 131 10:36:34 -1580.973507 0.0015 MDMin: 132 10:36:35 -1580.973508 0.0015 MDMin: 133 10:36:36 -1580.973445 0.0015 MDMin: 134 10:36:38 -1580.973446 0.0005 Optimization terminated successfully. Current function value: 1580.968384 Iterations: 15 Function evaluations: 30 Formation Energy: 1.852660426611692 Migration Energy: 0.8543227883080817 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:36:40 -2737.574070 1.9476 MDMin: 1 10:36:40 -2737.850221 1.4829 MDMin: 2 10:36:41 -2738.253379 0.4964 MDMin: 3 10:36:42 -2738.410400 0.1517 MDMin: 4 10:36:44 -2738.450115 0.1716 MDMin: 5 10:36:45 -2738.460845 0.0590 MDMin: 6 10:36:46 -2738.469351 0.0485 MDMin: 7 10:36:47 -2738.476517 0.0466 MDMin: 8 10:36:47 -2738.482386 0.0772 MDMin: 9 10:36:48 -2738.484368 0.0568 MDMin: 10 10:36:50 -2738.484903 0.0237 MDMin: 11 10:36:50 -2738.485955 0.0225 MDMin: 12 10:36:51 -2738.487204 0.0360 MDMin: 13 10:36:52 -2738.488788 0.0690 MDMin: 14 10:36:52 -2738.489804 0.0583 MDMin: 15 10:36:54 -2738.489890 0.0145 MDMin: 16 10:36:54 -2738.490589 0.0130 MDMin: 17 10:36:56 -2738.491011 0.0132 MDMin: 18 10:36:56 -2738.492054 0.0250 MDMin: 19 10:36:57 -2738.492473 0.0677 MDMin: 20 10:36:58 -2738.492519 0.0300 MDMin: 21 10:36:58 -2738.492464 0.0144 MDMin: 22 10:37:00 -2738.492373 0.0140 MDMin: 23 10:37:01 -2738.492545 0.0275 MDMin: 24 10:37:02 -2738.492779 0.0559 MDMin: 25 10:37:02 -2738.493090 0.0435 MDMin: 26 10:37:04 -2738.493379 0.0071 MDMin: 27 10:37:04 -2738.493673 0.0067 MDMin: 28 10:37:05 -2738.493775 0.0064 MDMin: 29 10:37:06 -2738.494311 0.0074 MDMin: 30 10:37:07 -2738.494220 0.0281 MDMin: 31 10:37:08 -2738.494443 0.0803 MDMin: 32 10:37:09 -2738.494413 0.0338 MDMin: 33 10:37:10 -2738.494373 0.0258 MDMin: 34 10:37:11 -2738.494435 0.0102 MDMin: 35 10:37:11 -2738.494455 0.0083 MDMin: 36 10:37:12 -2738.494556 0.0134 MDMin: 37 10:37:14 -2738.494537 0.0225 MDMin: 38 10:37:14 -2738.494676 0.0247 MDMin: 39 10:37:16 -2738.494589 0.0055 MDMin: 40 10:37:17 -2738.494519 0.0050 MDMin: 41 10:37:18 -2738.494853 0.0062 MDMin: 42 10:37:19 -2738.495074 0.0135 MDMin: 43 10:37:20 -2738.495150 0.0235 MDMin: 44 10:37:21 -2738.495248 0.0072 MDMin: 45 10:37:22 -2738.495351 0.0041 MDMin: 46 10:37:23 -2738.495466 0.0047 MDMin: 47 10:37:23 -2738.495531 0.0075 MDMin: 48 10:37:24 -2738.495271 0.0151 MDMin: 49 10:37:25 -2738.495306 0.0117 MDMin: 50 10:37:26 -2738.495201 0.0024 MDMin: 51 10:37:26 -2738.495103 0.0023 MDMin: 52 10:37:28 -2738.494827 0.0030 MDMin: 53 10:37:29 -2738.494882 0.0059 MDMin: 54 10:37:30 -2738.494742 0.0155 MDMin: 55 10:37:31 -2738.494769 0.0124 MDMin: 56 10:37:32 -2738.494654 0.0017 MDMin: 57 10:37:33 -2738.494678 0.0017 MDMin: 58 10:37:34 -2738.494711 0.0018 MDMin: 59 10:37:35 -2738.494881 0.0024 MDMin: 60 10:37:36 -2738.494992 0.0061 MDMin: 61 10:37:36 -2738.495028 0.0146 MDMin: 62 10:37:38 -2738.495040 0.0014 MDMin: 63 10:37:39 -2738.494865 0.0013 MDMin: 64 10:37:39 -2738.494825 0.0019 MDMin: 65 10:37:40 -2738.494921 0.0026 MDMin: 66 10:37:42 -2738.495270 0.0068 MDMin: 67 10:37:43 -2738.495355 0.0093 MDMin: 68 10:37:44 -2738.495426 0.0020 MDMin: 69 10:37:45 -2738.495568 0.0016 MDMin: 70 10:37:47 -2738.495715 0.0021 MDMin: 71 10:37:48 -2738.495864 0.0038 MDMin: 72 10:37:49 -2738.495882 0.0066 MDMin: 73 10:37:50 -2738.495893 0.0035 MDMin: 74 10:37:51 -2738.495901 0.0017 MDMin: 75 10:37:53 -2738.495914 0.0016 MDMin: 76 10:37:54 -2738.495864 0.0024 MDMin: 77 10:37:55 -2738.495880 0.0049 MDMin: 78 10:37:56 -2738.496021 0.0060 MDMin: 79 10:37:57 -2738.496157 0.0020 MDMin: 80 10:37:59 -2738.496293 0.0015 MDMin: 81 10:37:59 -2738.496369 0.0024 MDMin: 82 10:38:00 -2738.496382 0.0046 MDMin: 83 10:38:01 -2738.496459 0.0081 MDMin: 84 10:38:02 -2738.496465 0.0030 MDMin: 85 10:38:03 -2738.496600 0.0020 MDMin: 86 10:38:04 -2738.496607 0.0022 MDMin: 87 10:38:05 -2738.496683 0.0041 MDMin: 88 10:38:06 -2738.496757 0.0068 MDMin: 89 10:38:07 -2738.496891 0.0048 MDMin: 90 10:38:08 -2738.496960 0.0017 MDMin: 91 10:38:09 -2738.497031 0.0017 MDMin: 92 10:38:10 -2738.497039 0.0024 MDMin: 93 10:38:11 -2738.497049 0.0048 MDMin: 94 10:38:12 -2738.497056 0.0057 MDMin: 95 10:38:13 -2738.497060 0.0016 MDMin: 96 10:38:13 -2738.497065 0.0015 MDMin: 97 10:38:14 -2738.497007 0.0016 MDMin: 98 10:38:15 -2738.496949 0.0030 MDMin: 99 10:38:16 -2738.496957 0.0053 MDMin: 100 10:38:17 -2738.496961 0.0036 MDMin: 101 10:38:19 -2738.496964 0.0012 MDMin: 102 10:38:20 -2738.496968 0.0017 MDMin: 103 10:38:20 -2738.496910 0.0017 MDMin: 104 10:38:21 -2738.496916 0.0030 MDMin: 105 10:38:22 -2738.496922 0.0040 MDMin: 106 10:38:23 -2738.496926 0.0020 MDMin: 107 10:38:24 -2738.496929 0.0014 MDMin: 108 10:38:25 -2738.496933 0.0016 MDMin: 109 10:38:25 -2738.496938 0.0019 MDMin: 110 10:38:26 -2738.497007 0.0024 MDMin: 111 10:38:27 -2738.497011 0.0022 MDMin: 112 10:38:28 -2738.497014 0.0011 MDMin: 113 10:38:29 -2738.496952 0.0016 MDMin: 114 10:38:30 -2738.496957 0.0016 MDMin: 115 10:38:30 -2738.496960 0.0018 MDMin: 116 10:38:31 -2738.496964 0.0016 MDMin: 117 10:38:32 -2738.496902 0.0014 MDMin: 118 10:38:33 -2738.496904 0.0014 MDMin: 119 10:38:34 -2738.496843 0.0015 MDMin: 120 10:38:35 -2738.496846 0.0018 MDMin: 121 10:38:36 -2738.496848 0.0021 MDMin: 122 10:38:37 -2738.496786 0.0017 MDMin: 123 10:38:38 -2738.496789 0.0015 MDMin: 124 10:38:38 -2738.496791 0.0015 MDMin: 125 10:38:39 -2738.496793 0.0016 MDMin: 126 10:38:40 -2738.496731 0.0018 MDMin: 127 10:38:41 -2738.496734 0.0017 MDMin: 128 10:38:42 -2738.496736 0.0015 MDMin: 129 10:38:43 -2738.496738 0.0015 MDMin: 130 10:38:44 -2738.496740 0.0015 MDMin: 131 10:38:45 -2738.496742 0.0015 MDMin: 132 10:38:46 -2738.496615 0.0019 MDMin: 133 10:38:47 -2738.496617 0.0018 MDMin: 134 10:38:48 -2738.496683 0.0017 MDMin: 135 10:38:49 -2738.496748 0.0017 MDMin: 136 10:38:49 -2738.496815 0.0013 MDMin: 137 10:38:50 -2738.496817 0.0014 MDMin: 138 10:38:51 -2738.496818 0.0017 MDMin: 139 10:38:52 -2738.496756 0.0013 MDMin: 140 10:38:53 -2738.496757 0.0015 MDMin: 141 10:38:53 -2738.496759 0.0009 Optimization terminated successfully. Current function value: 2738.491647 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8703430317891616 Migration Energy: 0.8592277819557239 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:38:57 -4353.014582 1.9526 MDMin: 1 10:38:58 -4353.292226 1.4856 MDMin: 2 10:38:59 -4353.696823 0.4963 MDMin: 3 10:39:00 -4353.855159 0.1514 MDMin: 4 10:39:01 -4353.893427 0.1717 MDMin: 5 10:39:02 -4353.905732 0.0589 MDMin: 6 10:39:03 -4353.915003 0.0469 MDMin: 7 10:39:04 -4353.922933 0.0442 MDMin: 8 10:39:04 -4353.928676 0.0829 MDMin: 9 10:39:05 -4353.931032 0.0565 MDMin: 10 10:39:06 -4353.932315 0.0233 MDMin: 11 10:39:07 -4353.933358 0.0201 MDMin: 12 10:39:08 -4353.934758 0.0379 MDMin: 13 10:39:09 -4353.936211 0.0799 MDMin: 14 10:39:10 -4353.937228 0.0698 MDMin: 15 10:39:10 -4353.937692 0.0140 MDMin: 16 10:39:12 -4353.938284 0.0129 MDMin: 17 10:39:13 -4353.938792 0.0123 MDMin: 18 10:39:13 -4353.939758 0.0182 MDMin: 19 10:39:14 -4353.940398 0.0666 MDMin: 20 10:39:15 -4353.940679 0.0880 MDMin: 21 10:39:16 -4353.940733 0.0509 MDMin: 22 10:39:17 -4353.940820 0.0206 MDMin: 23 10:39:17 -4353.941019 0.0163 MDMin: 24 10:39:19 -4353.941406 0.0194 MDMin: 25 10:39:20 -4353.941772 0.0339 MDMin: 26 10:39:21 -4353.941390 0.0401 MDMin: 27 10:39:23 -4353.941408 0.0146 MDMin: 28 10:39:23 -4353.941587 0.0098 MDMin: 29 10:39:23 -4353.941515 0.0131 MDMin: 30 10:39:24 -4353.941453 0.0210 MDMin: 31 10:39:25 -4353.941667 0.0330 MDMin: 32 10:39:26 -4353.941984 0.0128 MDMin: 33 10:39:26 -4353.942231 0.0074 MDMin: 34 10:39:27 -4353.942451 0.0094 MDMin: 35 10:39:28 -4353.942374 0.0140 MDMin: 36 10:39:28 -4353.942029 0.0260 MDMin: 37 10:39:29 -4353.942124 0.0207 MDMin: 38 10:39:29 -4353.942062 0.0087 MDMin: 39 10:39:30 -4353.942024 0.0095 MDMin: 40 10:39:31 -4353.942212 0.0152 MDMin: 41 10:39:32 -4353.942058 0.0307 MDMin: 42 10:39:32 -4353.942131 0.0307 MDMin: 43 10:39:33 -4353.942297 0.0038 MDMin: 44 10:39:33 -4353.942230 0.0036 MDMin: 45 10:39:34 -4353.942250 0.0040 MDMin: 46 10:39:35 -4353.942353 0.0084 MDMin: 47 10:39:35 -4353.942589 0.0223 MDMin: 48 10:39:36 -4353.942709 0.0271 MDMin: 49 10:39:37 -4353.942725 0.0098 MDMin: 50 10:39:38 -4353.942762 0.0057 MDMin: 51 10:39:38 -4353.942812 0.0070 MDMin: 52 10:39:39 -4353.942804 0.0105 MDMin: 53 10:39:40 -4353.942853 0.0164 MDMin: 54 10:39:41 -4353.942950 0.0101 MDMin: 55 10:39:42 -4353.943431 0.0053 MDMin: 56 10:39:43 -4353.943533 0.0049 MDMin: 57 10:39:44 -4353.943570 0.0075 MDMin: 58 10:39:45 -4353.943680 0.0122 MDMin: 59 10:39:45 -4353.943648 0.0126 MDMin: 60 10:39:45 -4353.943732 0.0043 MDMin: 61 10:39:47 -4353.943887 0.0035 MDMin: 62 10:39:48 -4353.943921 0.0047 MDMin: 63 10:39:49 -4353.943698 0.0086 MDMin: 64 10:39:49 -4353.943668 0.0130 MDMin: 65 10:39:50 -4353.943684 0.0055 MDMin: 66 10:39:51 -4353.943703 0.0032 MDMin: 67 10:39:52 -4353.943597 0.0037 MDMin: 68 10:39:53 -4353.943756 0.0058 MDMin: 69 10:39:53 -4353.943591 0.0106 MDMin: 70 10:39:54 -4353.943353 0.0091 MDMin: 71 10:39:55 -4353.943366 0.0036 MDMin: 72 10:39:55 -4353.943190 0.0029 MDMin: 73 10:39:56 -4353.943149 0.0045 MDMin: 74 10:39:57 -4353.943044 0.0082 MDMin: 75 10:39:58 -4353.942807 0.0124 MDMin: 76 10:39:59 -4353.942947 0.0046 MDMin: 77 10:40:00 -4353.942767 0.0032 MDMin: 78 10:40:01 -4353.942783 0.0038 MDMin: 79 10:40:01 -4353.942352 0.0068 MDMin: 80 10:40:02 -4353.942564 0.0111 MDMin: 81 10:40:03 -4353.942576 0.0077 MDMin: 82 10:40:03 -4353.942585 0.0034 MDMin: 83 10:40:04 -4353.942791 0.0034 MDMin: 84 10:40:05 -4353.942741 0.0048 MDMin: 85 10:40:05 -4353.942822 0.0084 MDMin: 86 10:40:06 -4353.942706 0.0092 MDMin: 87 10:40:07 -4353.942778 0.0037 MDMin: 88 10:40:08 -4353.942788 0.0026 MDMin: 89 10:40:08 -4353.942800 0.0036 MDMin: 90 10:40:10 -4353.942877 0.0061 MDMin: 91 10:40:11 -4353.942762 0.0094 MDMin: 92 10:40:12 -4353.942704 0.0049 MDMin: 93 10:40:12 -4353.942712 0.0027 MDMin: 94 10:40:13 -4353.942721 0.0028 MDMin: 95 10:40:14 -4353.942732 0.0045 MDMin: 96 10:40:14 -4353.942615 0.0072 MDMin: 97 10:40:15 -4353.942687 0.0076 MDMin: 98 10:40:16 -4353.942693 0.0030 MDMin: 99 10:40:16 -4353.942765 0.0026 MDMin: 100 10:40:17 -4353.942773 0.0033 MDMin: 101 10:40:18 -4353.942719 0.0057 MDMin: 102 10:40:18 -4353.942857 0.0074 MDMin: 103 10:40:20 -4353.942863 0.0041 MDMin: 104 10:40:20 -4353.942932 0.0026 MDMin: 105 10:40:21 -4353.943004 0.0030 MDMin: 106 10:40:22 -4353.943076 0.0041 MDMin: 107 10:40:23 -4353.943020 0.0056 MDMin: 108 10:40:24 -4353.943155 0.0042 MDMin: 109 10:40:24 -4353.943224 0.0024 MDMin: 110 10:40:25 -4353.943229 0.0021 MDMin: 111 10:40:26 -4353.943301 0.0026 MDMin: 112 10:40:27 -4353.943372 0.0034 MDMin: 113 10:40:28 -4353.943378 0.0033 MDMin: 114 10:40:28 -4353.943446 0.0025 MDMin: 115 10:40:29 -4353.943516 0.0024 MDMin: 116 10:40:30 -4353.943585 0.0029 MDMin: 117 10:40:30 -4353.943591 0.0042 MDMin: 118 10:40:31 -4353.943596 0.0046 MDMin: 119 10:40:31 -4353.943600 0.0035 MDMin: 120 10:40:32 -4353.943540 0.0027 MDMin: 121 10:40:32 -4353.943608 0.0031 MDMin: 122 10:40:33 -4353.943678 0.0039 MDMin: 123 10:40:33 -4353.943682 0.0047 MDMin: 124 10:40:34 -4353.943621 0.0033 MDMin: 125 10:40:34 -4353.943689 0.0024 MDMin: 126 10:40:35 -4353.943822 0.0023 MDMin: 127 10:40:35 -4353.943826 0.0029 MDMin: 128 10:40:36 -4353.943895 0.0036 MDMin: 129 10:40:36 -4353.943899 0.0033 MDMin: 130 10:40:36 -4353.943902 0.0023 MDMin: 131 10:40:37 -4353.943905 0.0023 MDMin: 132 10:40:37 -4353.943909 0.0026 MDMin: 133 10:40:38 -4353.943848 0.0030 MDMin: 134 10:40:38 -4353.943851 0.0027 MDMin: 135 10:40:39 -4353.943854 0.0022 MDMin: 136 10:40:39 -4353.943922 0.0019 MDMin: 137 10:40:40 -4353.944054 0.0022 MDMin: 138 10:40:40 -4353.944057 0.0024 MDMin: 139 10:40:41 -4353.944060 0.0025 MDMin: 140 10:40:41 -4353.944063 0.0021 MDMin: 141 10:40:42 -4353.944066 0.0019 MDMin: 142 10:40:42 -4353.944068 0.0019 MDMin: 143 10:40:43 -4353.944071 0.0021 MDMin: 144 10:40:43 -4353.944074 0.0021 MDMin: 145 10:40:44 -4353.944077 0.0020 MDMin: 146 10:40:44 -4353.944014 0.0018 MDMin: 147 10:40:44 -4353.943953 0.0017 MDMin: 148 10:40:45 -4353.943891 0.0017 MDMin: 149 10:40:45 -4353.943893 0.0018 MDMin: 150 10:40:46 -4353.943896 0.0018 MDMin: 151 10:40:46 -4353.943961 0.0020 MDMin: 152 10:40:47 -4353.943900 0.0018 MDMin: 153 10:40:47 -4353.943966 0.0018 MDMin: 154 10:40:48 -4353.943968 0.0017 MDMin: 155 10:40:48 -4353.943970 0.0014 MDMin: 156 10:40:48 -4353.943972 0.0010 MDMin: 157 10:40:49 -4353.944038 0.0016 MDMin: 158 10:40:49 -4353.944041 0.0012 MDMin: 159 10:40:50 -4353.943978 0.0015 MDMin: 160 10:40:50 -4353.943916 0.0013 MDMin: 161 10:40:51 -4353.943917 0.0014 MDMin: 162 10:40:51 -4353.943983 0.0015 MDMin: 163 10:40:52 -4353.943985 0.0016 MDMin: 164 10:40:52 -4353.944052 0.0016 MDMin: 165 10:40:53 -4353.944053 0.0016 MDMin: 166 10:40:53 -4353.944055 0.0015 MDMin: 167 10:40:54 -4353.943928 0.0014 MDMin: 168 10:40:54 -4353.943929 0.0015 MDMin: 169 10:40:55 -4353.943931 0.0015 MDMin: 170 10:40:56 -4353.943933 0.0015 MDMin: 171 10:40:56 -4353.943805 0.0015 MDMin: 172 10:40:56 -4353.943871 0.0012 MDMin: 173 10:40:56 -4353.943872 0.0016 MDMin: 174 10:40:57 -4353.943874 0.0015 MDMin: 175 10:40:57 -4353.943875 0.0017 MDMin: 176 10:40:57 -4353.943877 0.0013 MDMin: 177 10:40:58 -4353.943878 0.0015 MDMin: 178 10:40:58 -4353.943944 0.0014 MDMin: 179 10:40:58 -4353.944009 0.0015 MDMin: 180 10:40:59 -4353.944075 0.0015 MDMin: 181 10:40:59 -4353.944076 0.0015 MDMin: 182 10:41:00 -4353.944078 0.0007 Optimization terminated successfully. Current function value: 4353.939056 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9036794347421164 Migration Energy: 0.8545595746345498 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8543227883080817, 1.852660426611692] [6, 0.8592277819557239, 1.8703430317891616] [7, 0.8545595746345498, 1.9036794347421164] [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: [0.8543227883080817, 0.8592277819557239] Fitting Results: (array([ 0.86596541, -1.45532779]), 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: [0.8592277819557239, 0.8545595746345498] Fitting Results: (array([0.84661995, 2.72329247]), 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: [0.8543227883080817, 0.8592277819557239, 0.8545595746345498] Fitting Results: (array([ 0.85729289, -0.24242479]), array([1.45158527e-05]), 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: [1.852660426611692, 1.8703430317891616] Fitting Results: (array([ 1.89463232, -5.24648725]), 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: [1.8703430317891616, 1.9036794347421164] Fitting Results: (array([ 1.96037757, -19.44746002]), 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: [1.852660426611692, 1.8703430317891616, 1.9036794347421164] Fitting Results: (array([ 1.92410576, -9.3685183 ]), array([0.00016765]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8466199464347579, 0.010672939550676719] Vacancy Formation Energy: [1.9603775688983232, 0.036271810913995894] 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" 0.8466199464347579 "source-unit" "eV" "source-std-uncert-value" 0.010672939550676719 } "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" 3.2017461186035736 "source-unit" "angstrom" } "host-b" { "source-value" 3.2017461186035736 "source-unit" "angstrom" } "host-c" { "source-value" 5.206735513182358 "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" 1.9603775688983232 "source-unit" "eV" "source-std-uncert-value" 0.036271810913995894 } "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" 3.2017461186035736 "source-unit" "angstrom" } "host-b" { "source-value" 3.2017461186035736 "source-unit" "angstrom" } "host-c" { "source-value" 5.206735513182358 "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" -12.720284073217734 "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" 3.2017461186035736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2017461186035736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.206735513182358 "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" ] } } ]