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_Zhou_Johnson_Ti__MO_723456820410_003 hcp [2.91221289281, 4.912507671489999] 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 02:17:14 -1207.480763 1.9785 MDMin: 1 02:17:15 -1207.758973 1.4590 MDMin: 2 02:17:15 -1208.133387 0.4867 MDMin: 3 02:17:16 -1208.269208 0.1414 MDMin: 4 02:17:16 -1208.302748 0.2673 MDMin: 5 02:17:17 -1208.311368 0.0987 MDMin: 6 02:17:17 -1208.318751 0.0949 MDMin: 7 02:17:17 -1208.325205 0.1403 MDMin: 8 02:17:18 -1208.329218 0.2029 MDMin: 9 02:17:18 -1208.331218 0.0520 MDMin: 10 02:17:19 -1208.333003 0.0468 MDMin: 11 02:17:19 -1208.335123 0.0678 MDMin: 12 02:17:19 -1208.336900 0.1079 MDMin: 13 02:17:20 -1208.337659 0.0780 MDMin: 14 02:17:20 -1208.338180 0.0288 MDMin: 15 02:17:21 -1208.338938 0.0277 MDMin: 16 02:17:21 -1208.339803 0.0480 MDMin: 17 02:17:21 -1208.340691 0.1056 MDMin: 18 02:17:22 -1208.341276 0.0761 MDMin: 19 02:17:22 -1208.341438 0.0137 MDMin: 20 02:17:22 -1208.341876 0.0129 MDMin: 21 02:17:23 -1208.342444 0.0160 MDMin: 22 02:17:23 -1208.343057 0.0399 MDMin: 23 02:17:24 -1208.343532 0.0997 MDMin: 24 02:17:24 -1208.343561 0.0121 MDMin: 25 02:17:25 -1208.343758 0.0091 MDMin: 26 02:17:25 -1208.344080 0.0119 MDMin: 27 02:17:25 -1208.344546 0.0237 MDMin: 28 02:17:26 -1208.344912 0.0505 MDMin: 29 02:17:26 -1208.345035 0.0220 MDMin: 30 02:17:26 -1208.345170 0.0132 MDMin: 31 02:17:27 -1208.345397 0.0163 MDMin: 32 02:17:27 -1208.345705 0.0266 MDMin: 33 02:17:28 -1208.345926 0.0370 MDMin: 34 02:17:28 -1208.346019 0.0146 MDMin: 35 02:17:29 -1208.346124 0.0089 MDMin: 36 02:17:29 -1208.346262 0.0115 MDMin: 37 02:17:29 -1208.346426 0.0189 MDMin: 38 02:17:30 -1208.346567 0.0303 MDMin: 39 02:17:30 -1208.346646 0.0143 MDMin: 40 02:17:31 -1208.346723 0.0081 MDMin: 41 02:17:31 -1208.346825 0.0082 MDMin: 42 02:17:31 -1208.346949 0.0139 MDMin: 43 02:17:32 -1208.347068 0.0233 MDMin: 44 02:17:32 -1208.347143 0.0181 MDMin: 45 02:17:32 -1208.347196 0.0059 MDMin: 46 02:17:33 -1208.347269 0.0058 MDMin: 47 02:17:33 -1208.347364 0.0081 MDMin: 48 02:17:34 -1208.347468 0.0164 MDMin: 49 02:17:34 -1208.347548 0.0225 MDMin: 50 02:17:35 -1208.347586 0.0049 MDMin: 51 02:17:35 -1208.347639 0.0035 MDMin: 52 02:17:35 -1208.347711 0.0051 MDMin: 53 02:17:36 -1208.347797 0.0098 MDMin: 54 02:17:36 -1208.347827 0.0209 MDMin: 55 02:17:37 -1208.347867 0.0108 MDMin: 56 02:17:37 -1208.347897 0.0033 MDMin: 57 02:17:37 -1208.347941 0.0030 MDMin: 58 02:17:38 -1208.348000 0.0048 MDMin: 59 02:17:38 -1208.348067 0.0099 MDMin: 60 02:17:39 -1208.348125 0.0191 MDMin: 61 02:17:39 -1208.348047 0.0039 MDMin: 62 02:17:39 -1208.348026 0.0029 MDMin: 63 02:17:40 -1208.348066 0.0035 MDMin: 64 02:17:40 -1208.348116 0.0074 MDMin: 65 02:17:41 -1208.348163 0.0158 MDMin: 66 02:17:41 -1208.348189 0.0118 MDMin: 67 02:17:41 -1208.348205 0.0022 MDMin: 68 02:17:42 -1208.348230 0.0023 MDMin: 69 02:17:42 -1208.348263 0.0037 MDMin: 70 02:17:43 -1208.348303 0.0088 MDMin: 71 02:17:43 -1208.348386 0.0189 MDMin: 72 02:17:44 -1208.348398 0.0027 MDMin: 73 02:17:44 -1208.348416 0.0019 MDMin: 74 02:17:44 -1208.348489 0.0029 MDMin: 75 02:17:45 -1208.348520 0.0061 MDMin: 76 02:17:45 -1208.348547 0.0141 MDMin: 77 02:17:46 -1208.348560 0.0076 MDMin: 78 02:17:46 -1208.348570 0.0017 MDMin: 79 02:17:46 -1208.348585 0.0017 MDMin: 80 02:17:47 -1208.348605 0.0025 MDMin: 81 02:17:47 -1208.348630 0.0056 MDMin: 82 02:17:48 -1208.348651 0.0125 MDMin: 83 02:17:48 -1208.348713 0.0046 MDMin: 84 02:17:49 -1208.348722 0.0021 MDMin: 85 02:17:49 -1208.348735 0.0025 MDMin: 86 02:17:49 -1208.348751 0.0042 MDMin: 87 02:17:50 -1208.348816 0.0090 MDMin: 88 02:17:50 -1208.348828 0.0088 MDMin: 89 02:17:51 -1208.348833 0.0012 MDMin: 90 02:17:51 -1208.348843 0.0011 MDMin: 91 02:17:51 -1208.348855 0.0016 MDMin: 92 02:17:52 -1208.348871 0.0029 MDMin: 93 02:17:52 -1208.348886 0.0081 MDMin: 94 02:17:53 -1208.348897 0.0099 MDMin: 95 02:17:53 -1208.348901 0.0017 MDMin: 96 02:17:54 -1208.348908 0.0015 MDMin: 97 02:17:54 -1208.348917 0.0020 MDMin: 98 02:17:54 -1208.348927 0.0042 MDMin: 99 02:17:55 -1208.348937 0.0076 MDMin: 100 02:17:55 -1208.348943 0.0043 MDMin: 101 02:17:56 -1208.348948 0.0018 MDMin: 102 02:17:56 -1208.348953 0.0018 MDMin: 103 02:17:56 -1208.348961 0.0024 MDMin: 104 02:17:57 -1208.349018 0.0043 MDMin: 105 02:17:57 -1208.349025 0.0051 MDMin: 106 02:17:57 -1208.349029 0.0024 MDMin: 107 02:17:58 -1208.349033 0.0016 MDMin: 108 02:17:58 -1208.349038 0.0018 MDMin: 109 02:17:59 -1208.349044 0.0033 MDMin: 110 02:17:59 -1208.349050 0.0055 MDMin: 111 02:18:00 -1208.349054 0.0049 MDMin: 112 02:18:00 -1208.349057 0.0031 MDMin: 113 02:18:00 -1208.349060 0.0030 MDMin: 114 02:18:01 -1208.349064 0.0041 MDMin: 115 02:18:01 -1208.349067 0.0050 MDMin: 116 02:18:02 -1208.349070 0.0040 MDMin: 117 02:18:02 -1208.349073 0.0025 MDMin: 118 02:18:03 -1208.349076 0.0024 MDMin: 119 02:18:03 -1208.349079 0.0028 MDMin: 120 02:18:03 -1208.349082 0.0036 MDMin: 121 02:18:04 -1208.349085 0.0033 MDMin: 122 02:18:04 -1208.349087 0.0027 MDMin: 123 02:18:05 -1208.349140 0.0024 MDMin: 124 02:18:05 -1208.349142 0.0023 MDMin: 125 02:18:05 -1208.349145 0.0026 MDMin: 126 02:18:06 -1208.349148 0.0026 MDMin: 127 02:18:06 -1208.349150 0.0025 MDMin: 128 02:18:07 -1208.349152 0.0021 MDMin: 129 02:18:07 -1208.349154 0.0022 MDMin: 130 02:18:07 -1208.349156 0.0022 MDMin: 131 02:18:08 -1208.349158 0.0024 MDMin: 132 02:18:08 -1208.349160 0.0022 MDMin: 133 02:18:09 -1208.349162 0.0025 MDMin: 134 02:18:09 -1208.349164 0.0024 MDMin: 135 02:18:09 -1208.349165 0.0020 MDMin: 136 02:18:10 -1208.349167 0.0016 MDMin: 137 02:18:10 -1208.349169 0.0017 MDMin: 138 02:18:11 -1208.349170 0.0017 MDMin: 139 02:18:11 -1208.349172 0.0019 MDMin: 140 02:18:12 -1208.349174 0.0017 MDMin: 141 02:18:12 -1208.349175 0.0015 MDMin: 142 02:18:12 -1208.349176 0.0015 MDMin: 143 02:18:13 -1208.349178 0.0014 MDMin: 144 02:18:13 -1208.349229 0.0018 MDMin: 145 02:18:14 -1208.349231 0.0021 MDMin: 146 02:18:14 -1208.349231 0.0020 MDMin: 147 02:18:15 -1208.349233 0.0014 MDMin: 148 02:18:15 -1208.349233 0.0015 MDMin: 149 02:18:15 -1208.349235 0.0015 MDMin: 150 02:18:16 -1208.349236 0.0015 MDMin: 151 02:18:16 -1208.349237 0.0015 MDMin: 152 02:18:17 -1208.349238 0.0015 MDMin: 153 02:18:17 -1208.349239 0.0015 MDMin: 154 02:18:18 -1208.349240 0.0016 MDMin: 155 02:18:18 -1208.349241 0.0016 MDMin: 156 02:18:18 -1208.349242 0.0016 MDMin: 157 02:18:19 -1208.349243 0.0016 MDMin: 158 02:18:19 -1208.349244 0.0016 MDMin: 159 02:18:20 -1208.349245 0.0016 MDMin: 160 02:18:20 -1208.349246 0.0005 Optimization terminated successfully. Current function value: 1208.344726 Iterations: 15 Function evaluations: 30 Formation Energy: 1.65600339873 Migration Energy: 0.773680118903 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 02:18:26 -2092.460529 1.9854 MDMin: 1 02:18:26 -2092.740650 1.4626 MDMin: 2 02:18:27 -2093.116347 0.4869 MDMin: 3 02:18:27 -2093.250850 0.1412 MDMin: 4 02:18:27 -2093.282166 0.2649 MDMin: 5 02:18:28 -2093.290045 0.0859 MDMin: 6 02:18:28 -2093.297305 0.0828 MDMin: 7 02:18:29 -2093.303554 0.1333 MDMin: 8 02:18:30 -2093.307185 0.2068 MDMin: 9 02:18:30 -2093.308999 0.0488 MDMin: 10 02:18:31 -2093.310927 0.0441 MDMin: 11 02:18:32 -2093.313028 0.0593 MDMin: 12 02:18:32 -2093.314812 0.0970 MDMin: 13 02:18:33 -2093.315724 0.0886 MDMin: 14 02:18:33 -2093.316152 0.0230 MDMin: 15 02:18:34 -2093.316752 0.0273 MDMin: 16 02:18:35 -2093.317749 0.0457 MDMin: 17 02:18:35 -2093.318707 0.1000 MDMin: 18 02:18:36 -2093.319242 0.0834 MDMin: 19 02:18:36 -2093.319430 0.0134 MDMin: 20 02:18:37 -2093.319777 0.0129 MDMin: 21 02:18:38 -2093.320172 0.0189 MDMin: 22 02:18:38 -2093.320784 0.0466 MDMin: 23 02:18:39 -2093.321240 0.0959 MDMin: 24 02:18:39 -2093.321272 0.0130 MDMin: 25 02:18:40 -2093.321490 0.0130 MDMin: 26 02:18:40 -2093.321883 0.0208 MDMin: 27 02:18:41 -2093.322186 0.0442 MDMin: 28 02:18:42 -2093.322366 0.0511 MDMin: 29 02:18:42 -2093.322457 0.0074 MDMin: 30 02:18:43 -2093.322628 0.0070 MDMin: 31 02:18:43 -2093.322760 0.0080 MDMin: 32 02:18:44 -2093.322928 0.0200 MDMin: 33 02:18:44 -2093.323133 0.0519 MDMin: 34 02:18:45 -2093.323271 0.0194 MDMin: 35 02:18:45 -2093.323343 0.0054 MDMin: 36 02:18:46 -2093.323455 0.0051 MDMin: 37 02:18:46 -2093.323607 0.0059 MDMin: 38 02:18:47 -2093.323740 0.0126 MDMin: 39 02:18:47 -2093.323899 0.0288 MDMin: 40 02:18:48 -2093.323962 0.0097 MDMin: 41 02:18:48 -2093.324019 0.0042 MDMin: 42 02:18:49 -2093.324052 0.0040 MDMin: 43 02:18:50 -2093.324163 0.0049 MDMin: 44 02:18:50 -2093.324286 0.0135 MDMin: 45 02:18:51 -2093.324386 0.0300 MDMin: 46 02:18:52 -2093.324421 0.0047 MDMin: 47 02:18:52 -2093.324474 0.0038 MDMin: 48 02:18:53 -2093.324599 0.0060 MDMin: 49 02:18:53 -2093.324686 0.0126 MDMin: 50 02:18:54 -2093.324761 0.0232 MDMin: 51 02:18:55 -2093.324792 0.0047 MDMin: 52 02:18:55 -2093.324832 0.0034 MDMin: 53 02:18:56 -2093.324888 0.0043 MDMin: 54 02:18:57 -2093.324907 0.0089 MDMin: 55 02:18:57 -2093.324922 0.0178 MDMin: 56 02:18:58 -2093.324957 0.0106 MDMin: 57 02:18:58 -2093.324982 0.0028 MDMin: 58 02:18:59 -2093.325020 0.0028 MDMin: 59 02:19:00 -2093.325071 0.0042 MDMin: 60 02:19:00 -2093.325180 0.0093 MDMin: 61 02:19:01 -2093.325178 0.0161 MDMin: 62 02:19:01 -2093.325199 0.0030 MDMin: 63 02:19:02 -2093.325227 0.0022 MDMin: 64 02:19:03 -2093.325265 0.0033 MDMin: 65 02:19:03 -2093.325314 0.0070 MDMin: 66 02:19:04 -2093.325359 0.0161 MDMin: 67 02:19:04 -2093.325382 0.0106 MDMin: 68 02:19:05 -2093.325397 0.0021 MDMin: 69 02:19:06 -2093.325422 0.0018 MDMin: 70 02:19:06 -2093.325507 0.0032 MDMin: 71 02:19:07 -2093.325548 0.0074 MDMin: 72 02:19:07 -2093.325587 0.0187 MDMin: 73 02:19:08 -2093.325605 0.0101 MDMin: 74 02:19:09 -2093.325617 0.0016 MDMin: 75 02:19:09 -2093.325637 0.0016 MDMin: 76 02:19:10 -2093.325664 0.0023 MDMin: 77 02:19:10 -2093.325598 0.0051 MDMin: 78 02:19:11 -2093.325632 0.0141 MDMin: 79 02:19:12 -2093.325653 0.0138 MDMin: 80 02:19:12 -2093.325661 0.0023 MDMin: 81 02:19:13 -2093.325676 0.0020 MDMin: 82 02:19:14 -2093.325698 0.0028 MDMin: 83 02:19:14 -2093.325723 0.0064 MDMin: 84 02:19:15 -2093.325799 0.0135 MDMin: 85 02:19:15 -2093.325810 0.0072 MDMin: 86 02:19:16 -2093.325819 0.0018 MDMin: 87 02:19:16 -2093.325834 0.0018 MDMin: 88 02:19:16 -2093.325852 0.0027 MDMin: 89 02:19:17 -2093.325874 0.0060 MDMin: 90 02:19:17 -2093.325893 0.0107 MDMin: 91 02:19:18 -2093.325902 0.0036 MDMin: 92 02:19:19 -2093.325911 0.0017 MDMin: 93 02:19:19 -2093.325925 0.0019 MDMin: 94 02:19:20 -2093.325941 0.0028 MDMin: 95 02:19:21 -2093.325957 0.0045 MDMin: 96 02:19:21 -2093.326018 0.0053 MDMin: 97 02:19:22 -2093.326073 0.0017 MDMin: 98 02:19:22 -2093.326083 0.0016 MDMin: 99 02:19:23 -2093.326096 0.0028 MDMin: 100 02:19:24 -2093.326109 0.0062 MDMin: 101 02:19:24 -2093.326120 0.0090 MDMin: 102 02:19:25 -2093.326075 0.0011 MDMin: 103 02:19:26 -2093.326082 0.0015 MDMin: 104 02:19:26 -2093.326093 0.0018 MDMin: 105 02:19:27 -2093.326107 0.0027 MDMin: 106 02:19:27 -2093.326121 0.0064 MDMin: 107 02:19:28 -2093.326129 0.0068 MDMin: 108 02:19:29 -2093.326181 0.0015 MDMin: 109 02:19:29 -2093.326188 0.0007 Optimization terminated successfully. Current function value: 2093.321630 Iterations: 15 Function evaluations: 30 Formation Energy: 1.65412553212 Migration Energy: 0.782359205442 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 02:19:35 -3327.545084 1.9906 MDMin: 1 02:19:36 -3327.826506 1.4654 MDMin: 2 02:19:37 -3328.203278 0.4872 MDMin: 3 02:19:38 -3328.337904 0.1412 MDMin: 4 02:19:39 -3328.368582 0.2686 MDMin: 5 02:19:39 -3328.375736 0.0762 MDMin: 6 02:19:40 -3328.382618 0.0710 MDMin: 7 02:19:41 -3328.388893 0.1218 MDMin: 8 02:19:42 -3328.392285 0.2094 MDMin: 9 02:19:43 -3328.393718 0.0468 MDMin: 10 02:19:44 -3328.395533 0.0422 MDMin: 11 02:19:44 -3328.397504 0.0512 MDMin: 12 02:19:45 -3328.399195 0.1036 MDMin: 13 02:19:46 -3328.400067 0.0899 MDMin: 14 02:19:47 -3328.400565 0.0244 MDMin: 15 02:19:47 -3328.401280 0.0277 MDMin: 16 02:19:48 -3328.402227 0.0461 MDMin: 17 02:19:49 -3328.403154 0.0968 MDMin: 18 02:19:50 -3328.403578 0.0791 MDMin: 19 02:19:50 -3328.403822 0.0130 MDMin: 20 02:19:51 -3328.404117 0.0125 MDMin: 21 02:19:52 -3328.404657 0.0165 MDMin: 22 02:19:52 -3328.405274 0.0421 MDMin: 23 02:19:53 -3328.405839 0.1014 MDMin: 24 02:19:54 -3328.405987 0.0112 MDMin: 25 02:19:55 -3328.406185 0.0093 MDMin: 26 02:19:56 -3328.406467 0.0099 MDMin: 27 02:19:56 -3328.406855 0.0158 MDMin: 28 02:19:57 -3328.407122 0.0404 MDMin: 29 02:19:58 -3328.407276 0.0311 MDMin: 30 02:19:59 -3328.407373 0.0070 MDMin: 31 02:20:00 -3328.407532 0.0066 MDMin: 32 02:20:00 -3328.407790 0.0109 MDMin: 33 02:20:01 -3328.408024 0.0249 MDMin: 34 02:20:02 -3328.408200 0.0433 MDMin: 35 02:20:03 -3328.408255 0.0054 MDMin: 36 02:20:04 -3328.408311 0.0051 MDMin: 37 02:20:04 -3328.408456 0.0064 MDMin: 38 02:20:05 -3328.408581 0.0148 MDMin: 39 02:20:06 -3328.408687 0.0369 MDMin: 40 02:20:07 -3328.408744 0.0108 MDMin: 41 02:20:08 -3328.408800 0.0042 MDMin: 42 02:20:09 -3328.408882 0.0043 MDMin: 43 02:20:09 -3328.408987 0.0073 MDMin: 44 02:20:10 -3328.409105 0.0162 MDMin: 45 02:20:11 -3328.409137 0.0245 MDMin: 46 02:20:12 -3328.409118 0.0033 MDMin: 47 02:20:13 -3328.409174 0.0032 MDMin: 48 02:20:14 -3328.409200 0.0031 MDMin: 49 02:20:14 -3328.409295 0.0045 MDMin: 50 02:20:15 -3328.409397 0.0143 MDMin: 51 02:20:16 -3328.409472 0.0319 MDMin: 52 02:20:17 -3328.409492 0.0114 MDMin: 53 02:20:18 -3328.409531 0.0089 MDMin: 54 02:20:19 -3328.409570 0.0080 MDMin: 55 02:20:19 -3328.409613 0.0092 MDMin: 56 02:20:20 -3328.409655 0.0113 MDMin: 57 02:20:21 -3328.409693 0.0116 MDMin: 58 02:20:22 -3328.409725 0.0089 MDMin: 59 02:20:23 -3328.409708 0.0078 MDMin: 60 02:20:24 -3328.409744 0.0087 MDMin: 61 02:20:25 -3328.409781 0.0110 MDMin: 62 02:20:25 -3328.409815 0.0116 MDMin: 63 02:20:26 -3328.409842 0.0090 MDMin: 64 02:20:27 -3328.409870 0.0070 MDMin: 65 02:20:27 -3328.409900 0.0074 MDMin: 66 02:20:28 -3328.409934 0.0087 MDMin: 67 02:20:29 -3328.409963 0.0095 MDMin: 68 02:20:29 -3328.409988 0.0073 MDMin: 69 02:20:30 -3328.410011 0.0052 MDMin: 70 02:20:30 -3328.409987 0.0050 MDMin: 71 02:20:31 -3328.410015 0.0065 MDMin: 72 02:20:32 -3328.410042 0.0092 MDMin: 73 02:20:33 -3328.410064 0.0100 MDMin: 74 02:20:33 -3328.410082 0.0087 MDMin: 75 02:20:34 -3328.410102 0.0088 MDMin: 76 02:20:35 -3328.410124 0.0104 MDMin: 77 02:20:36 -3328.410144 0.0119 MDMin: 78 02:20:36 -3328.410162 0.0101 MDMin: 79 02:20:37 -3328.410178 0.0075 MDMin: 80 02:20:37 -3328.410196 0.0070 MDMin: 81 02:20:38 -3328.410215 0.0082 MDMin: 82 02:20:39 -3328.410235 0.0097 MDMin: 83 02:20:40 -3328.410251 0.0086 MDMin: 84 02:20:40 -3328.410266 0.0066 MDMin: 85 02:20:41 -3328.410282 0.0062 MDMin: 86 02:20:41 -3328.410346 0.0074 MDMin: 87 02:20:42 -3328.410364 0.0088 MDMin: 88 02:20:42 -3328.410379 0.0082 MDMin: 89 02:20:43 -3328.410392 0.0061 MDMin: 90 02:20:43 -3328.410406 0.0057 MDMin: 91 02:20:44 -3328.410422 0.0066 MDMin: 92 02:20:44 -3328.410437 0.0081 MDMin: 93 02:20:45 -3328.410451 0.0076 MDMin: 94 02:20:45 -3328.410463 0.0056 MDMin: 95 02:20:46 -3328.410476 0.0049 MDMin: 96 02:20:46 -3328.410490 0.0058 MDMin: 97 02:20:47 -3328.410504 0.0073 MDMin: 98 02:20:47 -3328.410517 0.0074 MDMin: 99 02:20:48 -3328.410527 0.0051 MDMin: 100 02:20:49 -3328.410538 0.0044 MDMin: 101 02:20:49 -3328.410551 0.0049 MDMin: 102 02:20:50 -3328.410564 0.0064 MDMin: 103 02:20:51 -3328.410576 0.0068 MDMin: 104 02:20:51 -3328.410586 0.0052 MDMin: 105 02:20:52 -3328.410596 0.0040 MDMin: 106 02:20:52 -3328.410607 0.0043 MDMin: 107 02:20:53 -3328.410618 0.0053 MDMin: 108 02:20:54 -3328.410630 0.0060 MDMin: 109 02:20:54 -3328.410638 0.0050 MDMin: 110 02:20:55 -3328.410698 0.0038 MDMin: 111 02:20:55 -3328.410707 0.0035 MDMin: 112 02:20:56 -3328.410717 0.0042 MDMin: 113 02:20:56 -3328.410778 0.0048 MDMin: 114 02:20:57 -3328.410787 0.0044 MDMin: 115 02:20:57 -3328.410795 0.0034 MDMin: 116 02:20:58 -3328.410803 0.0032 MDMin: 117 02:20:58 -3328.410812 0.0039 MDMin: 118 02:20:59 -3328.410821 0.0047 MDMin: 119 02:20:59 -3328.410829 0.0046 MDMin: 120 02:21:00 -3328.410837 0.0037 MDMin: 121 02:21:01 -3328.410844 0.0035 MDMin: 122 02:21:01 -3328.410852 0.0040 MDMin: 123 02:21:02 -3328.410810 0.0051 MDMin: 124 02:21:02 -3328.410817 0.0055 MDMin: 125 02:21:03 -3328.410824 0.0043 MDMin: 126 02:21:03 -3328.410830 0.0037 MDMin: 127 02:21:04 -3328.410837 0.0041 MDMin: 128 02:21:04 -3328.410844 0.0050 MDMin: 129 02:21:04 -3328.410852 0.0054 MDMin: 130 02:21:05 -3328.410857 0.0045 MDMin: 131 02:21:05 -3328.410863 0.0038 MDMin: 132 02:21:06 -3328.410869 0.0042 MDMin: 133 02:21:07 -3328.410826 0.0051 MDMin: 134 02:21:07 -3328.410832 0.0053 MDMin: 135 02:21:07 -3328.410837 0.0044 MDMin: 136 02:21:08 -3328.410842 0.0036 MDMin: 137 02:21:08 -3328.410848 0.0039 MDMin: 138 02:21:09 -3328.410854 0.0045 MDMin: 139 02:21:10 -3328.410859 0.0050 MDMin: 140 02:21:10 -3328.410865 0.0042 MDMin: 141 02:21:10 -3328.410869 0.0038 MDMin: 142 02:21:11 -3328.410874 0.0039 MDMin: 143 02:21:11 -3328.410879 0.0045 MDMin: 144 02:21:12 -3328.410884 0.0046 MDMin: 145 02:21:12 -3328.410888 0.0040 MDMin: 146 02:21:13 -3328.410892 0.0034 MDMin: 147 02:21:13 -3328.410997 0.0036 MDMin: 148 02:21:14 -3328.411001 0.0040 MDMin: 149 02:21:14 -3328.411006 0.0043 MDMin: 150 02:21:15 -3328.411107 0.0037 MDMin: 151 02:21:15 -3328.411112 0.0029 MDMin: 152 02:21:16 -3328.411116 0.0029 MDMin: 153 02:21:16 -3328.411121 0.0034 MDMin: 154 02:21:17 -3328.411125 0.0036 MDMin: 155 02:21:17 -3328.411128 0.0028 MDMin: 156 02:21:18 -3328.411132 0.0022 MDMin: 157 02:21:18 -3328.411136 0.0024 MDMin: 158 02:21:19 -3328.411140 0.0032 MDMin: 159 02:21:19 -3328.411143 0.0038 MDMin: 160 02:21:20 -3328.411146 0.0034 MDMin: 161 02:21:20 -3328.411149 0.0027 MDMin: 162 02:21:21 -3328.411153 0.0028 MDMin: 163 02:21:21 -3328.411156 0.0034 MDMin: 164 02:21:22 -3328.411109 0.0040 MDMin: 165 02:21:22 -3328.411112 0.0035 MDMin: 166 02:21:23 -3328.411115 0.0026 MDMin: 167 02:21:23 -3328.411118 0.0026 MDMin: 168 02:21:24 -3328.411121 0.0030 MDMin: 169 02:21:25 -3328.411124 0.0036 MDMin: 170 02:21:25 -3328.411178 0.0031 MDMin: 171 02:21:25 -3328.411180 0.0023 MDMin: 172 02:21:26 -3328.411183 0.0022 MDMin: 173 02:21:26 -3328.411186 0.0026 MDMin: 174 02:21:27 -3328.411189 0.0031 MDMin: 175 02:21:27 -3328.411141 0.0028 MDMin: 176 02:21:28 -3328.411143 0.0020 MDMin: 177 02:21:29 -3328.411146 0.0019 MDMin: 178 02:21:29 -3328.411148 0.0022 MDMin: 179 02:21:30 -3328.411151 0.0028 MDMin: 180 02:21:31 -3328.411153 0.0026 MDMin: 181 02:21:31 -3328.411155 0.0019 MDMin: 182 02:21:31 -3328.411158 0.0016 MDMin: 183 02:21:32 -3328.411160 0.0020 MDMin: 184 02:21:32 -3328.411149 0.0024 MDMin: 185 02:21:33 -3328.411153 0.0022 MDMin: 186 02:21:33 -3328.411155 0.0018 MDMin: 187 02:21:34 -3328.411157 0.0017 MDMin: 188 02:21:34 -3328.411160 0.0020 MDMin: 189 02:21:35 -3328.411162 0.0023 MDMin: 190 02:21:35 -3328.411164 0.0023 MDMin: 191 02:21:36 -3328.411166 0.0018 MDMin: 192 02:21:36 -3328.411168 0.0017 MDMin: 193 02:21:37 -3328.411170 0.0019 MDMin: 194 02:21:38 -3328.411172 0.0024 MDMin: 195 02:21:38 -3328.411174 0.0023 MDMin: 196 02:21:39 -3328.411175 0.0018 MDMin: 197 02:21:39 -3328.411177 0.0016 MDMin: 198 02:21:40 -3328.411179 0.0019 MDMin: 199 02:21:40 -3328.411181 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3328.406585 Iterations: 15 Function evaluations: 30 Formation Energy: 1.65318859996 Migration Energy: 0.785490108932 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.773680118903485, 1.6560033987309453] [6, 0.7823592054423898, 1.6541255321194512] [7, 0.7854901089322084, 1.6531885999597762] [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: [0.773680118903485, 0.7823592054423898] Fitting Results: (array([ 0.79428103, -2.57511359]), 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: [0.7823592054423898, 0.7854901089322084] Fitting Results: (array([ 0.79081511, -1.82647542]), 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: [0.773680118903485, 0.7823592054423898, 0.7854901089322084] Fitting Results: (array([ 0.79272727, -2.35781088]), array([4.65930004e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.6560033987309453, 1.6541255321194512] Fitting Results: (array([1.65154605, 0.55716921]), 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: [1.6541255321194512, 1.6531885999597762] Fitting Results: (array([1.65159508, 0.54657819]), 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: [1.6560033987309453, 1.6541255321194512, 1.6531885999597762] Fitting Results: (array([1.65156803, 0.55409502]), array([9.32508637e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7908151101432386, 0.001912292396346294] Vacancy Formation Energy: [1.6515950775464712, 3.153457602457127e-05] FIRE Uncertainty: 1.62065748555e-05 [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" 0.7908151101432386 "source-unit" "eV" "source-std-uncert-value" 0.001912292396346294 } "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" 2.91221289281 "source-unit" "angstrom" } "host-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "host-c" { "source-value" 4.912507671489999 "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" 1.6515950775464712 "source-unit" "eV" "source-std-uncert-value" 3.153457602457127e-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" 2.91221289281 "source-unit" "angstrom" } "host-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "host-c" { "source-value" 4.912507671489999 "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" -9.72509566041582 "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" 2.91221289281 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9122128928099995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.912507671489999 "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" ] } } ]