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_AcklandWoodingBacon_1995v2_Zr__MO_398441626455_000 hcp [3.248863998758546, 5.182483448180568] 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 10:34:28 -1552.748864 1.7996 MDMin: 1 10:34:28 -1552.985712 1.4022 MDMin: 2 10:34:28 -1553.347081 0.5063 MDMin: 3 10:34:29 -1553.489664 0.1659 MDMin: 4 10:34:29 -1553.520373 0.2149 MDMin: 5 10:34:29 -1553.529944 0.0710 MDMin: 6 10:34:29 -1553.538196 0.0594 MDMin: 7 10:34:29 -1553.545377 0.1051 MDMin: 8 10:34:30 -1553.549190 0.2079 MDMin: 9 10:34:30 -1553.550271 0.0786 MDMin: 10 10:34:30 -1553.551836 0.0488 MDMin: 11 10:34:30 -1553.553243 0.0504 MDMin: 12 10:34:31 -1553.554490 0.0771 MDMin: 13 10:34:31 -1553.555434 0.0643 MDMin: 14 10:34:31 -1553.556091 0.0386 MDMin: 15 10:34:32 -1553.556711 0.0359 MDMin: 16 10:34:32 -1553.557351 0.0283 MDMin: 17 10:34:32 -1553.557940 0.0318 MDMin: 18 10:34:32 -1553.558436 0.0434 MDMin: 19 10:34:32 -1553.558776 0.0362 MDMin: 20 10:34:32 -1553.559075 0.0315 MDMin: 21 10:34:32 -1553.559365 0.0367 MDMin: 22 10:34:32 -1553.559654 0.0506 MDMin: 23 10:34:33 -1553.559870 0.0517 MDMin: 24 10:34:33 -1553.560025 0.0312 MDMin: 25 10:34:33 -1553.560180 0.0243 MDMin: 26 10:34:34 -1553.560360 0.0295 MDMin: 27 10:34:35 -1553.560532 0.0328 MDMin: 28 10:34:35 -1553.560664 0.0302 MDMin: 29 10:34:36 -1553.560774 0.0179 MDMin: 30 10:34:36 -1553.560890 0.0135 MDMin: 31 10:34:37 -1553.561012 0.0177 MDMin: 32 10:34:38 -1553.561140 0.0203 MDMin: 33 10:34:38 -1553.561237 0.0222 MDMin: 34 10:34:39 -1553.561303 0.0187 MDMin: 35 10:34:39 -1553.561376 0.0160 MDMin: 36 10:34:39 -1553.561452 0.0196 MDMin: 37 10:34:40 -1553.561519 0.0252 MDMin: 38 10:34:41 -1553.561571 0.0177 MDMin: 39 10:34:41 -1553.561620 0.0129 MDMin: 40 10:34:42 -1553.561672 0.0121 MDMin: 41 10:34:42 -1553.561733 0.0167 MDMin: 42 10:34:43 -1553.561785 0.0188 MDMin: 43 10:34:44 -1553.561823 0.0135 MDMin: 44 10:34:44 -1553.561859 0.0084 MDMin: 45 10:34:45 -1553.561899 0.0095 MDMin: 46 10:34:46 -1553.561947 0.0122 MDMin: 47 10:34:46 -1553.561985 0.0157 MDMin: 48 10:34:47 -1553.562014 0.0097 MDMin: 49 10:34:48 -1553.562040 0.0068 MDMin: 50 10:34:48 -1553.562071 0.0068 MDMin: 51 10:34:49 -1553.562106 0.0100 MDMin: 52 10:34:49 -1553.562137 0.0123 MDMin: 53 10:34:49 -1553.562158 0.0084 MDMin: 54 10:34:50 -1553.562177 0.0053 MDMin: 55 10:34:51 -1553.562200 0.0055 MDMin: 56 10:34:51 -1553.562226 0.0078 MDMin: 57 10:34:52 -1553.562250 0.0106 MDMin: 58 10:34:53 -1553.562266 0.0075 MDMin: 59 10:34:54 -1553.562280 0.0042 MDMin: 60 10:34:55 -1553.562297 0.0044 MDMin: 61 10:34:56 -1553.562316 0.0059 MDMin: 62 10:34:56 -1553.562335 0.0091 MDMin: 63 10:34:57 -1553.562348 0.0069 MDMin: 64 10:34:57 -1553.562357 0.0036 MDMin: 65 10:34:58 -1553.562369 0.0031 MDMin: 66 10:34:59 -1553.562384 0.0046 MDMin: 67 10:35:00 -1553.562398 0.0071 MDMin: 68 10:35:01 -1553.562409 0.0075 MDMin: 69 10:35:01 -1553.562416 0.0027 MDMin: 70 10:35:02 -1553.562424 0.0024 MDMin: 71 10:35:03 -1553.562435 0.0030 MDMin: 72 10:35:03 -1553.562446 0.0057 MDMin: 73 10:35:03 -1553.562456 0.0074 MDMin: 74 10:35:03 -1553.562460 0.0028 MDMin: 75 10:35:04 -1553.562466 0.0018 MDMin: 76 10:35:05 -1553.562473 0.0024 MDMin: 77 10:35:06 -1553.562482 0.0040 MDMin: 78 10:35:06 -1553.562490 0.0067 MDMin: 79 10:35:07 -1553.562494 0.0038 MDMin: 80 10:35:08 -1553.562498 0.0020 MDMin: 81 10:35:08 -1553.562502 0.0023 MDMin: 82 10:35:09 -1553.562508 0.0037 MDMin: 83 10:35:10 -1553.562513 0.0068 MDMin: 84 10:35:10 -1553.562517 0.0060 MDMin: 85 10:35:11 -1553.562520 0.0026 MDMin: 86 10:35:12 -1553.562523 0.0021 MDMin: 87 10:35:13 -1553.562527 0.0032 MDMin: 88 10:35:14 -1553.562530 0.0053 MDMin: 89 10:35:15 -1553.562534 0.0059 MDMin: 90 10:35:16 -1553.562535 0.0024 MDMin: 91 10:35:16 -1553.562538 0.0018 MDMin: 92 10:35:17 -1553.562540 0.0021 MDMin: 93 10:35:18 -1553.562543 0.0034 MDMin: 94 10:35:19 -1553.562546 0.0042 MDMin: 95 10:35:20 -1553.562547 0.0024 MDMin: 96 10:35:20 -1553.562549 0.0014 MDMin: 97 10:35:21 -1553.562550 0.0017 MDMin: 98 10:35:22 -1553.562553 0.0023 MDMin: 99 10:35:23 -1553.562554 0.0031 MDMin: 100 10:35:24 -1553.562556 0.0020 MDMin: 101 10:35:24 -1553.562557 0.0013 MDMin: 102 10:35:25 -1553.562558 0.0013 MDMin: 103 10:35:26 -1553.562560 0.0016 MDMin: 104 10:35:26 -1553.562561 0.0021 MDMin: 105 10:35:28 -1553.562562 0.0019 MDMin: 106 10:35:28 -1553.562563 0.0013 MDMin: 107 10:35:29 -1553.562564 0.0010 MDMin: 108 10:35:30 -1553.562564 0.0014 MDMin: 109 10:35:30 -1553.562566 0.0017 MDMin: 110 10:35:31 -1553.562566 0.0016 MDMin: 111 10:35:32 -1553.562567 0.0010 MDMin: 112 10:35:33 -1553.562568 0.0011 MDMin: 113 10:35:34 -1553.562568 0.0012 MDMin: 114 10:35:35 -1553.562569 0.0013 MDMin: 115 10:35:35 -1553.562570 0.0013 MDMin: 116 10:35:36 -1553.562570 0.0012 MDMin: 117 10:35:37 -1553.562571 0.0012 MDMin: 118 10:35:38 -1553.562571 0.0012 MDMin: 119 10:35:38 -1553.562571 0.0012 MDMin: 120 10:35:39 -1553.562572 0.0007 Optimization terminated successfully. Current function value: 1553.559069 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7885922304562882 Migration Energy: 0.886404126000798 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:41 -2690.234380 1.8037 MDMin: 1 10:35:42 -2690.472305 1.4050 MDMin: 2 10:35:43 -2690.834953 0.5057 MDMin: 3 10:35:43 -2690.977398 0.1618 MDMin: 4 10:35:44 -2691.007147 0.2131 MDMin: 5 10:35:44 -2691.015997 0.0731 MDMin: 6 10:35:44 -2691.023932 0.0517 MDMin: 7 10:35:46 -2691.030970 0.0855 MDMin: 8 10:35:46 -2691.035105 0.1918 MDMin: 9 10:35:47 -2691.036309 0.0559 MDMin: 10 10:35:48 -2691.037877 0.0398 MDMin: 11 10:35:49 -2691.039480 0.0468 MDMin: 12 10:35:49 -2691.040862 0.0691 MDMin: 13 10:35:50 -2691.041725 0.0694 MDMin: 14 10:35:51 -2691.042308 0.0366 MDMin: 15 10:35:52 -2691.042968 0.0294 MDMin: 16 10:35:53 -2691.043669 0.0480 MDMin: 17 10:35:54 -2691.044282 0.0677 MDMin: 18 10:35:54 -2691.044690 0.0568 MDMin: 19 10:35:55 -2691.044980 0.0383 MDMin: 20 10:35:55 -2691.045303 0.0308 MDMin: 21 10:35:55 -2691.045642 0.0395 MDMin: 22 10:35:55 -2691.045964 0.0414 MDMin: 23 10:35:55 -2691.046189 0.0298 MDMin: 24 10:35:55 -2691.046373 0.0199 MDMin: 25 10:35:56 -2691.046581 0.0154 MDMin: 26 10:35:56 -2691.046823 0.0206 MDMin: 27 10:35:57 -2691.047038 0.0340 MDMin: 28 10:35:58 -2691.047179 0.0321 MDMin: 29 10:35:59 -2691.047282 0.0193 MDMin: 30 10:36:00 -2691.047396 0.0206 MDMin: 31 10:36:01 -2691.047519 0.0254 MDMin: 32 10:36:02 -2691.047636 0.0324 MDMin: 33 10:36:03 -2691.047716 0.0209 MDMin: 34 10:36:04 -2691.047786 0.0132 MDMin: 35 10:36:05 -2691.047873 0.0119 MDMin: 36 10:36:06 -2691.047966 0.0169 MDMin: 37 10:36:06 -2691.048051 0.0221 MDMin: 38 10:36:07 -2691.048111 0.0151 MDMin: 39 10:36:08 -2691.048161 0.0097 MDMin: 40 10:36:09 -2691.048220 0.0088 MDMin: 41 10:36:09 -2691.048292 0.0133 MDMin: 42 10:36:10 -2691.048354 0.0186 MDMin: 43 10:36:10 -2691.048402 0.0160 MDMin: 44 10:36:11 -2691.048438 0.0073 MDMin: 45 10:36:11 -2691.048479 0.0069 MDMin: 46 10:36:12 -2691.048530 0.0080 MDMin: 47 10:36:13 -2691.048584 0.0128 MDMin: 48 10:36:14 -2691.048621 0.0180 MDMin: 49 10:36:14 -2691.048644 0.0106 MDMin: 50 10:36:15 -2691.048670 0.0088 MDMin: 51 10:36:16 -2691.048702 0.0122 MDMin: 52 10:36:16 -2691.048735 0.0177 MDMin: 53 10:36:17 -2691.048758 0.0163 MDMin: 54 10:36:18 -2691.048776 0.0067 MDMin: 55 10:36:18 -2691.048797 0.0059 MDMin: 56 10:36:19 -2691.048824 0.0076 MDMin: 57 10:36:19 -2691.048852 0.0128 MDMin: 58 10:36:20 -2691.048873 0.0132 MDMin: 59 10:36:21 -2691.048886 0.0049 MDMin: 60 10:36:22 -2691.048902 0.0037 MDMin: 61 10:36:22 -2691.048924 0.0052 MDMin: 62 10:36:22 -2691.048947 0.0089 MDMin: 63 10:36:23 -2691.048966 0.0120 MDMin: 64 10:36:24 -2691.048976 0.0041 MDMin: 65 10:36:25 -2691.048989 0.0028 MDMin: 66 10:36:26 -2691.049005 0.0037 MDMin: 67 10:36:27 -2691.049024 0.0065 MDMin: 68 10:36:27 -2691.049041 0.0103 MDMin: 69 10:36:28 -2691.049050 0.0049 MDMin: 70 10:36:28 -2691.049059 0.0027 MDMin: 71 10:36:28 -2691.049071 0.0030 MDMin: 72 10:36:29 -2691.049085 0.0051 MDMin: 73 10:36:30 -2691.049099 0.0088 MDMin: 74 10:36:32 -2691.049108 0.0071 MDMin: 75 10:36:32 -2691.049114 0.0026 MDMin: 76 10:36:33 -2691.049123 0.0024 MDMin: 77 10:36:33 -2691.049133 0.0037 MDMin: 78 10:36:34 -2691.049146 0.0071 MDMin: 79 10:36:35 -2691.049155 0.0105 MDMin: 80 10:36:35 -2691.049160 0.0029 MDMin: 81 10:36:36 -2691.049166 0.0023 MDMin: 82 10:36:37 -2691.049174 0.0032 MDMin: 83 10:36:38 -2691.049183 0.0066 MDMin: 84 10:36:39 -2691.049191 0.0110 MDMin: 85 10:36:40 -2691.049196 0.0044 MDMin: 86 10:36:41 -2691.049200 0.0025 MDMin: 87 10:36:42 -2691.049205 0.0032 MDMin: 88 10:36:43 -2691.049212 0.0052 MDMin: 89 10:36:44 -2691.049218 0.0084 MDMin: 90 10:36:44 -2691.049222 0.0050 MDMin: 91 10:36:45 -2691.049225 0.0026 MDMin: 92 10:36:46 -2691.049230 0.0025 MDMin: 93 10:36:46 -2691.049235 0.0038 MDMin: 94 10:36:47 -2691.049239 0.0058 MDMin: 95 10:36:48 -2691.049243 0.0052 MDMin: 96 10:36:48 -2691.049246 0.0024 MDMin: 97 10:36:49 -2691.049249 0.0021 MDMin: 98 10:36:50 -2691.049253 0.0026 MDMin: 99 10:36:50 -2691.049257 0.0042 MDMin: 100 10:36:50 -2691.049260 0.0046 MDMin: 101 10:36:51 -2691.049262 0.0024 MDMin: 102 10:36:51 -2691.049265 0.0017 MDMin: 103 10:36:52 -2691.049267 0.0021 MDMin: 104 10:36:52 -2691.049271 0.0030 MDMin: 105 10:36:53 -2691.049273 0.0039 MDMin: 106 10:36:54 -2691.049276 0.0025 MDMin: 107 10:36:54 -2691.049278 0.0019 MDMin: 108 10:36:55 -2691.049280 0.0018 MDMin: 109 10:36:56 -2691.049282 0.0024 MDMin: 110 10:36:56 -2691.049284 0.0029 MDMin: 111 10:36:57 -2691.049286 0.0025 MDMin: 112 10:36:58 -2691.049288 0.0017 MDMin: 113 10:36:59 -2691.049290 0.0016 MDMin: 114 10:37:00 -2691.049291 0.0021 MDMin: 115 10:37:00 -2691.049293 0.0027 MDMin: 116 10:37:01 -2691.049294 0.0022 MDMin: 117 10:37:02 -2691.049296 0.0015 MDMin: 118 10:37:02 -2691.049297 0.0014 MDMin: 119 10:37:03 -2691.049299 0.0017 MDMin: 120 10:37:03 -2691.049300 0.0021 MDMin: 121 10:37:04 -2691.049301 0.0022 MDMin: 122 10:37:05 -2691.049302 0.0016 MDMin: 123 10:37:06 -2691.049303 0.0014 MDMin: 124 10:37:08 -2691.049305 0.0014 MDMin: 125 10:37:09 -2691.049305 0.0017 MDMin: 126 10:37:09 -2691.049307 0.0018 MDMin: 127 10:37:10 -2691.049307 0.0020 MDMin: 128 10:37:11 -2691.049308 0.0016 MDMin: 129 10:37:12 -2691.049309 0.0015 MDMin: 130 10:37:13 -2691.049310 0.0014 MDMin: 131 10:37:13 -2691.049310 0.0017 MDMin: 132 10:37:15 -2691.049311 0.0016 MDMin: 133 10:37:15 -2691.049312 0.0013 MDMin: 134 10:37:16 -2691.049312 0.0011 MDMin: 135 10:37:16 -2691.049313 0.0012 MDMin: 136 10:37:17 -2691.049314 0.0012 MDMin: 137 10:37:17 -2691.049314 0.0013 MDMin: 138 10:37:18 -2691.049315 0.0012 MDMin: 139 10:37:19 -2691.049315 0.0011 MDMin: 140 10:37:20 -2691.049316 0.0011 MDMin: 141 10:37:21 -2691.049316 0.0011 MDMin: 142 10:37:21 -2691.049316 0.0012 MDMin: 143 10:37:21 -2691.049317 0.0012 MDMin: 144 10:37:21 -2691.049317 0.0011 MDMin: 145 10:37:22 -2691.049318 0.0009 Optimization terminated successfully. Current function value: 2691.045818 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7876211615007378 Migration Energy: 0.888978698023493 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:37:24 -4277.716207 1.8068 MDMin: 1 10:37:25 -4277.954909 1.4072 MDMin: 2 10:37:26 -4278.318535 0.5058 MDMin: 3 10:37:26 -4278.461200 0.1615 MDMin: 4 10:37:27 -4278.490759 0.2133 MDMin: 5 10:37:27 -4278.499367 0.0746 MDMin: 6 10:37:28 -4278.507173 0.0511 MDMin: 7 10:37:29 -4278.514061 0.0773 MDMin: 8 10:37:29 -4278.518195 0.1790 MDMin: 9 10:37:30 -4278.519402 0.0475 MDMin: 10 10:37:30 -4278.520882 0.0411 MDMin: 11 10:37:31 -4278.522459 0.0460 MDMin: 12 10:37:31 -4278.523862 0.0555 MDMin: 13 10:37:32 -4278.524732 0.0643 MDMin: 14 10:37:33 -4278.525289 0.0348 MDMin: 15 10:37:33 -4278.525952 0.0260 MDMin: 16 10:37:34 -4278.526675 0.0526 MDMin: 17 10:37:34 -4278.527307 0.0861 MDMin: 18 10:37:35 -4278.527688 0.0670 MDMin: 19 10:37:36 -4278.527961 0.0343 MDMin: 20 10:37:36 -4278.528296 0.0276 MDMin: 21 10:37:37 -4278.528666 0.0396 MDMin: 22 10:37:38 -4278.529031 0.0503 MDMin: 23 10:37:39 -4278.529268 0.0355 MDMin: 24 10:37:39 -4278.529449 0.0183 MDMin: 25 10:37:40 -4278.529667 0.0143 MDMin: 26 10:37:41 -4278.529940 0.0214 MDMin: 27 10:37:41 -4278.530199 0.0301 MDMin: 28 10:37:42 -4278.530371 0.0337 MDMin: 29 10:37:43 -4278.530475 0.0160 MDMin: 30 10:37:44 -4278.530604 0.0166 MDMin: 31 10:37:44 -4278.530750 0.0251 MDMin: 32 10:37:45 -4278.530893 0.0403 MDMin: 33 10:37:46 -4278.530974 0.0227 MDMin: 34 10:37:46 -4278.531043 0.0111 MDMin: 35 10:37:47 -4278.531134 0.0102 MDMin: 36 10:37:48 -4278.531249 0.0171 MDMin: 37 10:37:49 -4278.531350 0.0278 MDMin: 38 10:37:50 -4278.531415 0.0202 MDMin: 39 10:37:51 -4278.531462 0.0067 MDMin: 40 10:37:51 -4278.531526 0.0065 MDMin: 41 10:37:52 -4278.531603 0.0095 MDMin: 42 10:37:53 -4278.531691 0.0195 MDMin: 43 10:37:53 -4278.531746 0.0225 MDMin: 44 10:37:54 -4278.531773 0.0029 MDMin: 45 10:37:56 -4278.531815 0.0026 MDMin: 46 10:37:56 -4278.531872 0.0028 MDMin: 47 10:37:57 -4278.531944 0.0062 MDMin: 48 10:37:58 -4278.532015 0.0176 MDMin: 49 10:37:58 -4278.532059 0.0269 MDMin: 50 10:37:58 -4278.532068 0.0125 MDMin: 51 10:37:58 -4278.532093 0.0066 MDMin: 52 10:37:59 -4278.532119 0.0061 MDMin: 53 10:38:00 -4278.532151 0.0076 MDMin: 54 10:38:00 -4278.532184 0.0120 MDMin: 55 10:38:01 -4278.532209 0.0122 MDMin: 56 10:38:01 -4278.532227 0.0063 MDMin: 57 10:38:02 -4278.532246 0.0049 MDMin: 58 10:38:02 -4278.532272 0.0068 MDMin: 59 10:38:02 -4278.532298 0.0105 MDMin: 60 10:38:03 -4278.532319 0.0131 MDMin: 61 10:38:03 -4278.532333 0.0059 MDMin: 62 10:38:04 -4278.532348 0.0046 MDMin: 63 10:38:05 -4278.532367 0.0054 MDMin: 64 10:38:06 -4278.532388 0.0093 MDMin: 65 10:38:07 -4278.532408 0.0126 MDMin: 66 10:38:07 -4278.532419 0.0067 MDMin: 67 10:38:08 -4278.532430 0.0038 MDMin: 68 10:38:09 -4278.532444 0.0044 MDMin: 69 10:38:10 -4278.532462 0.0063 MDMin: 70 10:38:11 -4278.532478 0.0095 MDMin: 71 10:38:11 -4278.532489 0.0075 MDMin: 72 10:38:12 -4278.532497 0.0042 MDMin: 73 10:38:13 -4278.532507 0.0046 MDMin: 74 10:38:14 -4278.532520 0.0070 MDMin: 75 10:38:14 -4278.532533 0.0120 MDMin: 76 10:38:15 -4278.532542 0.0102 MDMin: 77 10:38:16 -4278.532548 0.0040 MDMin: 78 10:38:17 -4278.532556 0.0033 MDMin: 79 10:38:18 -4278.532566 0.0049 MDMin: 80 10:38:18 -4278.532578 0.0083 MDMin: 81 10:38:19 -4278.532587 0.0097 MDMin: 82 10:38:20 -4278.532592 0.0031 MDMin: 83 10:38:20 -4278.532598 0.0024 MDMin: 84 10:38:21 -4278.532607 0.0030 MDMin: 85 10:38:22 -4278.532616 0.0056 MDMin: 86 10:38:22 -4278.532626 0.0083 MDMin: 87 10:38:23 -4278.532630 0.0040 MDMin: 88 10:38:23 -4278.532635 0.0022 MDMin: 89 10:38:24 -4278.532641 0.0023 MDMin: 90 10:38:25 -4278.532649 0.0038 MDMin: 91 10:38:25 -4278.532657 0.0061 MDMin: 92 10:38:26 -4278.532663 0.0055 MDMin: 93 10:38:27 -4278.532667 0.0021 MDMin: 94 10:38:28 -4278.532671 0.0019 MDMin: 95 10:38:29 -4278.532677 0.0024 MDMin: 96 10:38:29 -4278.532684 0.0044 MDMin: 97 10:38:30 -4278.532690 0.0060 MDMin: 98 10:38:31 -4278.532694 0.0034 MDMin: 99 10:38:32 -4278.532697 0.0018 MDMin: 100 10:38:33 -4278.532702 0.0019 MDMin: 101 10:38:33 -4278.532707 0.0025 MDMin: 102 10:38:34 -4278.532713 0.0041 MDMin: 103 10:38:34 -4278.532717 0.0052 MDMin: 104 10:38:35 -4278.532720 0.0034 MDMin: 105 10:38:35 -4278.532722 0.0031 MDMin: 106 10:38:36 -4278.532726 0.0037 MDMin: 107 10:38:36 -4278.532729 0.0050 MDMin: 108 10:38:36 -4278.532733 0.0048 MDMin: 109 10:38:36 -4278.532735 0.0032 MDMin: 110 10:38:36 -4278.532738 0.0024 MDMin: 111 10:38:37 -4278.532740 0.0027 MDMin: 112 10:38:37 -4278.532744 0.0033 MDMin: 113 10:38:38 -4278.532747 0.0037 MDMin: 114 10:38:39 -4278.532749 0.0028 MDMin: 115 10:38:39 -4278.532751 0.0021 MDMin: 116 10:38:40 -4278.532753 0.0021 MDMin: 117 10:38:41 -4278.532756 0.0025 MDMin: 118 10:38:42 -4278.532758 0.0030 MDMin: 119 10:38:42 -4278.532761 0.0026 MDMin: 120 10:38:43 -4278.532763 0.0023 MDMin: 121 10:38:43 -4278.532765 0.0020 MDMin: 122 10:38:44 -4278.532767 0.0022 MDMin: 123 10:38:45 -4278.532769 0.0023 MDMin: 124 10:38:45 -4278.532771 0.0024 MDMin: 125 10:38:46 -4278.532773 0.0021 MDMin: 126 10:38:46 -4278.532775 0.0020 MDMin: 127 10:38:47 -4278.532776 0.0019 MDMin: 128 10:38:48 -4278.532778 0.0020 MDMin: 129 10:38:49 -4278.532780 0.0020 MDMin: 130 10:38:50 -4278.532782 0.0020 MDMin: 131 10:38:51 -4278.532782 0.0019 MDMin: 132 10:38:51 -4278.532784 0.0019 MDMin: 133 10:38:52 -4278.532785 0.0016 MDMin: 134 10:38:53 -4278.532787 0.0013 MDMin: 135 10:38:54 -4278.532788 0.0015 MDMin: 136 10:38:55 -4278.532790 0.0021 MDMin: 137 10:38:56 -4278.532791 0.0024 MDMin: 138 10:38:56 -4278.532792 0.0026 MDMin: 139 10:38:57 -4278.532793 0.0022 MDMin: 140 10:38:57 -4278.532794 0.0019 MDMin: 141 10:38:58 -4278.532795 0.0019 MDMin: 142 10:38:59 -4278.532796 0.0020 MDMin: 143 10:38:59 -4278.532797 0.0020 MDMin: 144 10:39:00 -4278.532798 0.0018 MDMin: 145 10:39:01 -4278.532799 0.0016 MDMin: 146 10:39:01 -4278.532799 0.0017 MDMin: 147 10:39:02 -4278.532800 0.0018 MDMin: 148 10:39:02 -4278.532801 0.0015 MDMin: 149 10:39:03 -4278.532802 0.0012 MDMin: 150 10:39:04 -4278.532802 0.0012 MDMin: 151 10:39:05 -4278.532803 0.0012 MDMin: 152 10:39:06 -4278.532804 0.0013 MDMin: 153 10:39:07 -4278.532805 0.0013 MDMin: 154 10:39:08 -4278.532805 0.0012 MDMin: 155 10:39:08 -4278.532806 0.0011 MDMin: 156 10:39:08 -4278.532807 0.0012 MDMin: 157 10:39:08 -4278.532807 0.0012 MDMin: 158 10:39:09 -4278.532808 0.0012 MDMin: 159 10:39:10 -4278.532808 0.0012 MDMin: 160 10:39:10 -4278.532809 0.0012 MDMin: 161 10:39:11 -4278.532809 0.0011 MDMin: 162 10:39:11 -4278.532810 0.0009 Optimization terminated successfully. Current function value: 4278.529314 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7871499794600822 Migration Energy: 0.889699468908475 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.886404126000798, 1.7885922304562882] [6, 0.888978698023493, 1.7876211615007378] [7, 0.889699468908475, 1.7871499794600822] [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: [0.886404126000798, 0.888978698023493] Fitting Results: (array([ 0.8925152 , -0.76388401]), 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: [0.888978698023493, 0.889699468908475] Fitting Results: (array([ 0.89092535, -0.42047617]), 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: [0.886404126000798, 0.888978698023493, 0.889699468908475] Fitting Results: (array([ 0.89180247, -0.66420508]), array([9.80386113e-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: [1.7885922304562882, 1.7876211615007378] Fitting Results: (array([1.78628728, 0.28811936]), 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: [1.7876211615007378, 1.7871499794600822] Fitting Results: (array([1.7863486, 0.2748735]), 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: [1.7885922304562882, 1.7876211615007378, 1.7871499794600822] Fitting Results: (array([1.78631477, 0.28427457]), array([1.45860205e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8909253469490741, 0.0008771247154442108] Vacancy Formation Energy: [1.7863485989814865, 3.3832273486078535e-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" 0.8909253469490741 "source-unit" "eV" "source-std-uncert-value" 0.0008771247154442108 } "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" 3.248863998758546 "source-unit" "angstrom" } "host-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "host-c" { "source-value" 5.182483448180568 "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" 1.7863485989814865 "source-unit" "eV" "source-std-uncert-value" 3.3832273486078535e-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" 3.248863998758546 "source-unit" "angstrom" } "host-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "host-c" { "source-value" 5.182483448180568 "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" -12.499872008803303 "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" 3.248863998758546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.248863998758546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.182483448180568 "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" ] } } ]