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: Co EAM_Dynamo_PurjaPun_Mishin_Co__MO_885079680379_004 hcp [2.49355573546, 4.25992531001] 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 09:39:38 -1084.040040 4.2790 MDMin: 1 09:39:38 -1085.011616 1.8750 MDMin: 2 09:39:38 -1085.290083 1.1782 MDMin: 3 09:39:38 -1085.379066 0.5214 MDMin: 4 09:39:38 -1085.425383 0.6428 MDMin: 5 09:39:39 -1085.441623 0.2869 MDMin: 6 09:39:39 -1085.459452 0.2313 MDMin: 7 09:39:39 -1085.471227 0.3211 MDMin: 8 09:39:39 -1085.478762 0.3986 MDMin: 9 09:39:39 -1085.483311 0.2136 MDMin: 10 09:39:39 -1085.487384 0.2269 MDMin: 11 09:39:39 -1085.491251 0.3071 MDMin: 12 09:39:39 -1085.494144 0.3209 MDMin: 13 09:39:40 -1085.496504 0.1710 MDMin: 14 09:39:40 -1085.498736 0.1724 MDMin: 15 09:39:40 -1085.500872 0.2265 MDMin: 16 09:39:40 -1085.502601 0.2017 MDMin: 17 09:39:40 -1085.504052 0.1166 MDMin: 18 09:39:40 -1085.505438 0.1343 MDMin: 19 09:39:40 -1085.506848 0.2221 MDMin: 20 09:39:41 -1085.507939 0.2097 MDMin: 21 09:39:41 -1085.508768 0.1024 MDMin: 22 09:39:41 -1085.509699 0.1282 MDMin: 23 09:39:41 -1085.510694 0.2029 MDMin: 24 09:39:41 -1085.511386 0.1875 MDMin: 25 09:39:41 -1085.511876 0.0732 MDMin: 26 09:39:41 -1085.512545 0.0844 MDMin: 27 09:39:41 -1085.513313 0.1491 MDMin: 28 09:39:42 -1085.513829 0.1393 MDMin: 29 09:39:42 -1085.514166 0.0517 MDMin: 30 09:39:42 -1085.514685 0.0567 MDMin: 31 09:39:42 -1085.515330 0.1164 MDMin: 32 09:39:42 -1085.515769 0.1344 MDMin: 33 09:39:42 -1085.515999 0.0309 MDMin: 34 09:39:42 -1085.516403 0.0341 MDMin: 35 09:39:43 -1085.516963 0.0838 MDMin: 36 09:39:43 -1085.517391 0.1471 MDMin: 37 09:39:43 -1085.517551 0.0200 MDMin: 38 09:39:43 -1085.517853 0.0242 MDMin: 39 09:39:43 -1085.518298 0.0554 MDMin: 40 09:39:43 -1085.518707 0.1453 MDMin: 41 09:39:43 -1085.518845 0.0422 MDMin: 42 09:39:44 -1085.519001 0.0235 MDMin: 43 09:39:44 -1085.519260 0.0419 MDMin: 44 09:39:44 -1085.519550 0.1026 MDMin: 45 09:39:44 -1085.519698 0.0971 MDMin: 46 09:39:44 -1085.519781 0.0142 MDMin: 47 09:39:44 -1085.519964 0.0194 MDMin: 48 09:39:44 -1085.520232 0.0588 MDMin: 49 09:39:44 -1085.520470 0.1626 MDMin: 50 09:39:45 -1085.520540 0.0312 MDMin: 51 09:39:45 -1085.520636 0.0213 MDMin: 52 09:39:45 -1085.520797 0.0424 MDMin: 53 09:39:45 -1085.520971 0.1002 MDMin: 54 09:39:45 -1085.521053 0.0705 MDMin: 55 09:39:45 -1085.521105 0.0075 MDMin: 56 09:39:45 -1085.521218 0.0117 MDMin: 57 09:39:46 -1085.521387 0.0326 MDMin: 58 09:39:46 -1085.521560 0.1120 MDMin: 59 09:39:46 -1085.521616 0.0556 MDMin: 60 09:39:46 -1085.521646 0.0077 MDMin: 61 09:39:46 -1085.521732 0.0117 MDMin: 62 09:39:47 -1085.521860 0.0326 MDMin: 63 09:39:47 -1085.521984 0.1012 MDMin: 64 09:39:47 -1085.522022 0.0351 MDMin: 65 09:39:47 -1085.522055 0.0070 MDMin: 66 09:39:47 -1085.522125 0.0106 MDMin: 67 09:39:47 -1085.522225 0.0314 MDMin: 68 09:39:47 -1085.522318 0.0912 MDMin: 69 09:39:48 -1085.522346 0.0208 MDMin: 70 09:39:48 -1085.522380 0.0117 MDMin: 71 09:39:48 -1085.522438 0.0212 MDMin: 72 09:39:48 -1085.522508 0.0527 MDMin: 73 09:39:48 -1085.522545 0.0536 MDMin: 74 09:39:48 -1085.522563 0.0037 MDMin: 75 09:39:49 -1085.522607 0.0036 MDMin: 76 09:39:49 -1085.522675 0.0035 MDMin: 77 09:39:49 -1085.522763 0.0066 MDMin: 78 09:39:49 -1085.522862 0.0420 MDMin: 79 09:39:49 -1085.522907 0.1167 MDMin: 80 09:39:49 -1085.522915 0.0284 MDMin: 81 09:39:49 -1085.522952 0.0661 MDMin: 82 09:39:50 -1085.522962 0.0035 MDMin: 83 09:39:50 -1085.522989 0.0061 MDMin: 84 09:39:50 -1085.523029 0.0192 MDMin: 85 09:39:50 -1085.523064 0.0574 MDMin: 86 09:39:50 -1085.523074 0.0101 MDMin: 87 09:39:50 -1085.523089 0.0078 MDMin: 88 09:39:50 -1085.523113 0.0157 MDMin: 89 09:39:51 -1085.523139 0.0383 MDMin: 90 09:39:51 -1085.523151 0.0262 MDMin: 91 09:39:51 -1085.523158 0.0028 MDMin: 92 09:39:51 -1085.523175 0.0040 MDMin: 93 09:39:51 -1085.523200 0.0117 MDMin: 94 09:39:51 -1085.523228 0.0413 MDMin: 95 09:39:51 -1085.523237 0.0277 MDMin: 96 09:39:52 -1085.523241 0.0070 MDMin: 97 09:39:52 -1085.523254 0.0100 MDMin: 98 09:39:52 -1085.523271 0.0230 MDMin: 99 09:39:52 -1085.523282 0.0306 MDMin: 100 09:39:52 -1085.523287 0.0029 MDMin: 101 09:39:52 -1085.523297 0.0039 MDMin: 102 09:39:53 -1085.523313 0.0108 MDMin: 103 09:39:53 -1085.523330 0.0344 MDMin: 104 09:39:53 -1085.523336 0.0185 MDMin: 105 09:39:53 -1085.523339 0.0017 MDMin: 106 09:39:53 -1085.523348 0.0024 MDMin: 107 09:39:53 -1085.523361 0.0072 MDMin: 108 09:39:53 -1085.523376 0.0273 MDMin: 109 09:39:53 -1085.523381 0.0276 MDMin: 110 09:39:54 -1085.523383 0.0071 MDMin: 111 09:39:54 -1085.523390 0.0110 MDMin: 112 09:39:54 -1085.523397 0.0196 MDMin: 113 09:39:54 -1085.523401 0.0134 MDMin: 114 09:39:54 -1085.523405 0.0060 MDMin: 115 09:39:54 -1085.523410 0.0080 MDMin: 116 09:39:54 -1085.523416 0.0159 MDMin: 117 09:39:55 -1085.523421 0.0176 MDMin: 118 09:39:55 -1085.523423 0.0041 MDMin: 119 09:39:55 -1085.523427 0.0050 MDMin: 120 09:39:55 -1085.523433 0.0116 MDMin: 121 09:39:55 -1085.523438 0.0218 MDMin: 122 09:39:55 -1085.523440 0.0040 MDMin: 123 09:39:55 -1085.523443 0.0041 MDMin: 124 09:39:56 -1085.523448 0.0091 MDMin: 125 09:39:56 -1085.523453 0.0196 MDMin: 126 09:39:56 -1085.523454 0.0070 MDMin: 127 09:39:56 -1085.523456 0.0040 MDMin: 128 09:39:56 -1085.523460 0.0066 MDMin: 129 09:39:56 -1085.523463 0.0142 MDMin: 130 09:39:56 -1085.523465 0.0123 MDMin: 131 09:39:57 -1085.523466 0.0021 MDMin: 132 09:39:57 -1085.523469 0.0029 MDMin: 133 09:39:57 -1085.523472 0.0076 MDMin: 134 09:39:57 -1085.523475 0.0189 MDMin: 135 09:39:57 -1085.523476 0.0038 MDMin: 136 09:39:57 -1085.523478 0.0031 MDMin: 137 09:39:58 -1085.523480 0.0060 MDMin: 138 09:39:58 -1085.523482 0.0135 MDMin: 139 09:39:58 -1085.523483 0.0083 MDMin: 140 09:39:58 -1085.523484 0.0020 MDMin: 141 09:39:58 -1085.523485 0.0028 MDMin: 142 09:39:58 -1085.523487 0.0073 MDMin: 143 09:39:58 -1085.523489 0.0153 MDMin: 144 09:39:58 -1085.523489 0.0015 MDMin: 145 09:39:59 -1085.523490 0.0018 MDMin: 146 09:39:59 -1085.523492 0.0046 MDMin: 147 09:39:59 -1085.523493 0.0132 MDMin: 148 09:39:59 -1085.523494 0.0067 MDMin: 149 09:39:59 -1085.523494 0.0008 Optimization terminated successfully. Current function value: 1085.518030 Iterations: 15 Function evaluations: 30 Formation Energy: 1.56414402683 Migration Energy: 0.831272069591 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 09:40:02 -1879.213472 4.2989 MDMin: 1 09:40:02 -1880.192003 1.8793 MDMin: 2 09:40:02 -1880.470759 1.1921 MDMin: 3 09:40:02 -1880.559553 0.5265 MDMin: 4 09:40:03 -1880.605097 0.6533 MDMin: 5 09:40:03 -1880.621127 0.2897 MDMin: 6 09:40:03 -1880.637913 0.2415 MDMin: 7 09:40:03 -1880.648574 0.2973 MDMin: 8 09:40:03 -1880.655565 0.3575 MDMin: 9 09:40:04 -1880.660110 0.2358 MDMin: 10 09:40:04 -1880.663929 0.2380 MDMin: 11 09:40:04 -1880.667430 0.2786 MDMin: 12 09:40:04 -1880.670243 0.2926 MDMin: 13 09:40:05 -1880.672578 0.2023 MDMin: 14 09:40:05 -1880.674703 0.1879 MDMin: 15 09:40:05 -1880.676692 0.2064 MDMin: 16 09:40:05 -1880.678390 0.1888 MDMin: 17 09:40:05 -1880.679851 0.1332 MDMin: 18 09:40:06 -1880.681185 0.1421 MDMin: 19 09:40:06 -1880.682480 0.1955 MDMin: 20 09:40:06 -1880.683577 0.1904 MDMin: 21 09:40:06 -1880.684481 0.1370 MDMin: 22 09:40:06 -1880.685373 0.1373 MDMin: 23 09:40:07 -1880.686266 0.1767 MDMin: 24 09:40:07 -1880.686985 0.1754 MDMin: 25 09:40:07 -1880.687565 0.1110 MDMin: 26 09:40:07 -1880.688194 0.1100 MDMin: 27 09:40:08 -1880.688850 0.1334 MDMin: 28 09:40:08 -1880.689375 0.1206 MDMin: 29 09:40:08 -1880.689806 0.0856 MDMin: 30 09:40:08 -1880.690296 0.0812 MDMin: 31 09:40:08 -1880.690818 0.1089 MDMin: 32 09:40:09 -1880.691233 0.0988 MDMin: 33 09:40:09 -1880.691564 0.0675 MDMin: 34 09:40:09 -1880.691950 0.0647 MDMin: 35 09:40:09 -1880.692372 0.0923 MDMin: 36 09:40:09 -1880.692706 0.0876 MDMin: 37 09:40:10 -1880.692961 0.0561 MDMin: 38 09:40:10 -1880.693265 0.0532 MDMin: 39 09:40:10 -1880.693610 0.0794 MDMin: 40 09:40:10 -1880.693885 0.0818 MDMin: 41 09:40:11 -1880.694083 0.0482 MDMin: 42 09:40:11 -1880.694323 0.0483 MDMin: 43 09:40:11 -1880.694606 0.0691 MDMin: 44 09:40:11 -1880.694836 0.0829 MDMin: 45 09:40:12 -1880.694992 0.0432 MDMin: 46 09:40:12 -1880.695180 0.0427 MDMin: 47 09:40:12 -1880.695409 0.0609 MDMin: 48 09:40:12 -1880.695599 0.0749 MDMin: 49 09:40:13 -1880.695721 0.0442 MDMin: 50 09:40:13 -1880.695866 0.0423 MDMin: 51 09:40:13 -1880.696046 0.0693 MDMin: 52 09:40:13 -1880.696197 0.0871 MDMin: 53 09:40:14 -1880.696293 0.0472 MDMin: 54 09:40:14 -1880.696409 0.0436 MDMin: 55 09:40:14 -1880.696556 0.0651 MDMin: 56 09:40:14 -1880.696683 0.0866 MDMin: 57 09:40:15 -1880.696765 0.0458 MDMin: 58 09:40:15 -1880.696861 0.0402 MDMin: 59 09:40:15 -1880.696984 0.0583 MDMin: 60 09:40:15 -1880.697096 0.0798 MDMin: 61 09:40:16 -1880.697167 0.0443 MDMin: 62 09:40:16 -1880.697246 0.0357 MDMin: 63 09:40:16 -1880.697350 0.0499 MDMin: 64 09:40:16 -1880.697449 0.0717 MDMin: 65 09:40:16 -1880.697513 0.0442 MDMin: 66 09:40:17 -1880.697577 0.0316 MDMin: 67 09:40:17 -1880.697664 0.0419 MDMin: 68 09:40:17 -1880.697752 0.0638 MDMin: 69 09:40:18 -1880.697811 0.0459 MDMin: 70 09:40:18 -1880.697864 0.0278 MDMin: 71 09:40:18 -1880.697936 0.0344 MDMin: 72 09:40:18 -1880.698016 0.0563 MDMin: 73 09:40:19 -1880.698072 0.0492 MDMin: 74 09:40:19 -1880.698114 0.0239 MDMin: 75 09:40:19 -1880.698175 0.0276 MDMin: 76 09:40:20 -1880.698249 0.0491 MDMin: 77 09:40:20 -1880.698303 0.0534 MDMin: 78 09:40:20 -1880.698337 0.0201 MDMin: 79 09:40:21 -1880.698389 0.0219 MDMin: 80 09:40:21 -1880.698456 0.0421 MDMin: 81 09:40:21 -1880.698510 0.0569 MDMin: 82 09:40:22 -1880.698538 0.0179 MDMin: 83 09:40:22 -1880.698581 0.0181 MDMin: 84 09:40:22 -1880.698642 0.0358 MDMin: 85 09:40:22 -1880.698693 0.0567 MDMin: 86 09:40:23 -1880.698718 0.0189 MDMin: 87 09:40:23 -1880.698753 0.0166 MDMin: 88 09:40:23 -1880.698804 0.0305 MDMin: 89 09:40:24 -1880.698851 0.0514 MDMin: 90 09:40:24 -1880.698875 0.0233 MDMin: 91 09:40:24 -1880.698903 0.0157 MDMin: 92 09:40:25 -1880.698943 0.0249 MDMin: 93 09:40:25 -1880.698986 0.0438 MDMin: 94 09:40:25 -1880.699011 0.0305 MDMin: 95 09:40:25 -1880.699032 0.0135 MDMin: 96 09:40:26 -1880.699065 0.0184 MDMin: 97 09:40:26 -1880.699105 0.0360 MDMin: 98 09:40:26 -1880.699133 0.0401 MDMin: 99 09:40:26 -1880.699149 0.0099 MDMin: 100 09:40:26 -1880.699177 0.0123 MDMin: 101 09:40:27 -1880.699216 0.0275 MDMin: 102 09:40:27 -1880.699248 0.0489 MDMin: 103 09:40:27 -1880.699262 0.0097 MDMin: 104 09:40:27 -1880.699284 0.0104 MDMin: 105 09:40:28 -1880.699318 0.0222 MDMin: 106 09:40:28 -1880.699349 0.0456 MDMin: 107 09:40:28 -1880.699363 0.0159 MDMin: 108 09:40:28 -1880.699378 0.0104 MDMin: 109 09:40:28 -1880.699404 0.0172 MDMin: 110 09:40:29 -1880.699431 0.0352 MDMin: 111 09:40:29 -1880.699447 0.0265 MDMin: 112 09:40:29 -1880.699458 0.0074 MDMin: 113 09:40:29 -1880.699478 0.0101 MDMin: 114 09:40:29 -1880.699505 0.0242 MDMin: 115 09:40:30 -1880.699526 0.0409 MDMin: 116 09:40:30 -1880.699534 0.0051 MDMin: 117 09:40:30 -1880.699551 0.0062 MDMin: 118 09:40:30 -1880.699576 0.0158 MDMin: 119 09:40:30 -1880.699601 0.0414 MDMin: 120 09:40:31 -1880.699610 0.0162 MDMin: 121 09:40:31 -1880.699618 0.0053 MDMin: 122 09:40:31 -1880.699635 0.0083 MDMin: 123 09:40:31 -1880.699657 0.0217 MDMin: 124 09:40:31 -1880.699673 0.0384 MDMin: 125 09:40:32 -1880.699678 0.0016 MDMin: 126 09:40:32 -1880.699692 0.0018 MDMin: 127 09:40:32 -1880.699713 0.0053 MDMin: 128 09:40:33 -1880.699739 0.0221 MDMin: 129 09:40:33 -1880.699755 0.0518 MDMin: 130 09:40:33 -1880.699758 0.0133 MDMin: 131 09:40:33 -1880.699771 0.0251 MDMin: 132 09:40:33 -1880.699778 0.0170 MDMin: 133 09:40:34 -1880.699784 0.0067 MDMin: 134 09:40:34 -1880.699794 0.0092 MDMin: 135 09:40:34 -1880.699806 0.0194 MDMin: 136 09:40:34 -1880.699815 0.0244 MDMin: 137 09:40:35 -1880.699820 0.0044 MDMin: 138 09:40:35 -1880.699828 0.0056 MDMin: 139 09:40:35 -1880.699840 0.0134 MDMin: 140 09:40:35 -1880.699851 0.0294 MDMin: 141 09:40:35 -1880.699855 0.0073 MDMin: 142 09:40:36 -1880.699861 0.0058 MDMin: 143 09:40:36 -1880.699870 0.0108 MDMin: 144 09:40:36 -1880.699879 0.0227 MDMin: 145 09:40:36 -1880.699884 0.0137 MDMin: 146 09:40:36 -1880.699888 0.0046 MDMin: 147 09:40:37 -1880.699894 0.0065 MDMin: 148 09:40:37 -1880.699903 0.0154 MDMin: 149 09:40:37 -1880.699910 0.0234 MDMin: 150 09:40:37 -1880.699913 0.0023 MDMin: 151 09:40:38 -1880.699918 0.0030 MDMin: 152 09:40:38 -1880.699927 0.0082 MDMin: 153 09:40:38 -1880.699936 0.0248 MDMin: 154 09:40:38 -1880.699939 0.0133 MDMin: 155 09:40:38 -1880.699941 0.0010 MDMin: 156 09:40:39 -1880.699946 0.0010 MDMin: 157 09:40:39 -1880.699954 0.0010 Optimization terminated successfully. Current function value: 1880.694464 Iterations: 16 Function evaluations: 32 Formation Energy: 1.56266028469 Migration Energy: 0.838037444739 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 09:40:42 -2988.969172 4.3067 MDMin: 1 09:40:43 -2989.950528 1.8805 MDMin: 2 09:40:43 -2990.229293 1.1981 MDMin: 3 09:40:43 -2990.318260 0.5282 MDMin: 4 09:40:43 -2990.363618 0.6583 MDMin: 5 09:40:44 -2990.379730 0.2912 MDMin: 6 09:40:44 -2990.396223 0.2450 MDMin: 7 09:40:44 -2990.406445 0.2878 MDMin: 8 09:40:45 -2990.413149 0.3450 MDMin: 9 09:40:45 -2990.417576 0.2426 MDMin: 10 09:40:45 -2990.421213 0.2374 MDMin: 11 09:40:46 -2990.424524 0.2643 MDMin: 12 09:40:46 -2990.427253 0.2826 MDMin: 13 09:40:47 -2990.429529 0.2101 MDMin: 14 09:40:47 -2990.431572 0.1885 MDMin: 15 09:40:47 -2990.433478 0.1956 MDMin: 16 09:40:47 -2990.435132 0.1841 MDMin: 17 09:40:48 -2990.436566 0.1364 MDMin: 18 09:40:48 -2990.437856 0.1406 MDMin: 19 09:40:48 -2990.439098 0.1840 MDMin: 20 09:40:49 -2990.440179 0.1849 MDMin: 21 09:40:49 -2990.441085 0.1450 MDMin: 22 09:40:49 -2990.441946 0.1362 MDMin: 23 09:40:50 -2990.442799 0.1664 MDMin: 24 09:40:50 -2990.443519 0.1736 MDMin: 25 09:40:50 -2990.444108 0.1200 MDMin: 26 09:40:51 -2990.444711 0.1126 MDMin: 27 09:40:51 -2990.445335 0.1267 MDMin: 28 09:40:51 -2990.445865 0.1190 MDMin: 29 09:40:52 -2990.446306 0.0929 MDMin: 30 09:40:52 -2990.446776 0.0833 MDMin: 31 09:40:52 -2990.447272 0.1037 MDMin: 32 09:40:53 -2990.447691 0.0962 MDMin: 33 09:40:53 -2990.448035 0.0740 MDMin: 34 09:40:53 -2990.448407 0.0669 MDMin: 35 09:40:54 -2990.448806 0.0873 MDMin: 36 09:40:54 -2990.449143 0.0841 MDMin: 37 09:40:54 -2990.449414 0.0629 MDMin: 38 09:40:55 -2990.449709 0.0564 MDMin: 39 09:40:55 -2990.450033 0.0755 MDMin: 40 09:40:55 -2990.450308 0.0774 MDMin: 41 09:40:56 -2990.450523 0.0555 MDMin: 42 09:40:56 -2990.450758 0.0527 MDMin: 43 09:40:56 -2990.451022 0.0664 MDMin: 44 09:40:57 -2990.451251 0.0769 MDMin: 45 09:40:57 -2990.451423 0.0511 MDMin: 46 09:40:57 -2990.451609 0.0484 MDMin: 47 09:40:58 -2990.451823 0.0598 MDMin: 48 09:40:58 -2990.452012 0.0702 MDMin: 49 09:40:58 -2990.452150 0.0488 MDMin: 50 09:40:59 -2990.452294 0.0454 MDMin: 51 09:40:59 -2990.452463 0.0653 MDMin: 52 09:40:59 -2990.452613 0.0783 MDMin: 53 09:41:00 -2990.452722 0.0563 MDMin: 54 09:41:00 -2990.452837 0.0485 MDMin: 55 09:41:00 -2990.452974 0.0622 MDMin: 56 09:41:01 -2990.453100 0.0786 MDMin: 57 09:41:01 -2990.453193 0.0543 MDMin: 58 09:41:01 -2990.453289 0.0458 MDMin: 59 09:41:02 -2990.453405 0.0570 MDMin: 60 09:41:02 -2990.453515 0.0732 MDMin: 61 09:41:02 -2990.453595 0.0516 MDMin: 62 09:41:03 -2990.453675 0.0408 MDMin: 63 09:41:03 -2990.453774 0.0497 MDMin: 64 09:41:03 -2990.453871 0.0664 MDMin: 65 09:41:04 -2990.453942 0.0495 MDMin: 66 09:41:04 -2990.454009 0.0363 MDMin: 67 09:41:05 -2990.454093 0.0428 MDMin: 68 09:41:05 -2990.454179 0.0600 MDMin: 69 09:41:05 -2990.454243 0.0485 MDMin: 70 09:41:05 -2990.454299 0.0324 MDMin: 71 09:41:06 -2990.454370 0.0367 MDMin: 72 09:41:06 -2990.454448 0.0542 MDMin: 73 09:41:06 -2990.454506 0.0484 MDMin: 74 09:41:07 -2990.454553 0.0289 MDMin: 75 09:41:07 -2990.454613 0.0313 MDMin: 76 09:41:07 -2990.454683 0.0487 MDMin: 77 09:41:08 -2990.454737 0.0489 MDMin: 78 09:41:08 -2990.454776 0.0261 MDMin: 79 09:41:08 -2990.454828 0.0268 MDMin: 80 09:41:09 -2990.454891 0.0436 MDMin: 81 09:41:09 -2990.454942 0.0494 MDMin: 82 09:41:09 -2990.454975 0.0240 MDMin: 83 09:41:09 -2990.455019 0.0232 MDMin: 84 09:41:10 -2990.455076 0.0388 MDMin: 85 09:41:10 -2990.455123 0.0490 MDMin: 86 09:41:10 -2990.455152 0.0232 MDMin: 87 09:41:11 -2990.455190 0.0207 MDMin: 88 09:41:11 -2990.455240 0.0343 MDMin: 89 09:41:11 -2990.455283 0.0471 MDMin: 90 09:41:12 -2990.455310 0.0239 MDMin: 91 09:41:12 -2990.455342 0.0191 MDMin: 92 09:41:12 -2990.455385 0.0299 MDMin: 93 09:41:13 -2990.455425 0.0437 MDMin: 94 09:41:13 -2990.455450 0.0263 MDMin: 95 09:41:13 -2990.455477 0.0178 MDMin: 96 09:41:14 -2990.455513 0.0254 MDMin: 97 09:41:14 -2990.455551 0.0395 MDMin: 98 09:41:14 -2990.455576 0.0299 MDMin: 99 09:41:14 -2990.455597 0.0162 MDMin: 100 09:41:15 -2990.455628 0.0209 MDMin: 101 09:41:15 -2990.455664 0.0351 MDMin: 102 09:41:15 -2990.455689 0.0345 MDMin: 103 09:41:16 -2990.455707 0.0142 MDMin: 104 09:41:16 -2990.455733 0.0168 MDMin: 105 09:41:16 -2990.455767 0.0306 MDMin: 106 09:41:16 -2990.455793 0.0388 MDMin: 107 09:41:17 -2990.455808 0.0128 MDMin: 108 09:41:17 -2990.455831 0.0139 MDMin: 109 09:41:17 -2990.455862 0.0263 MDMin: 110 09:41:18 -2990.455889 0.0406 MDMin: 111 09:41:18 -2990.455902 0.0135 MDMin: 112 09:41:18 -2990.455921 0.0126 MDMin: 113 09:41:19 -2990.455949 0.0227 MDMin: 114 09:41:19 -2990.455974 0.0382 MDMin: 115 09:41:20 -2990.455987 0.0168 MDMin: 116 09:41:20 -2990.456002 0.0121 MDMin: 117 09:41:21 -2990.456025 0.0189 MDMin: 118 09:41:21 -2990.456048 0.0333 MDMin: 119 09:41:21 -2990.456062 0.0223 MDMin: 120 09:41:22 -2990.456075 0.0109 MDMin: 121 09:41:22 -2990.456093 0.0146 MDMin: 122 09:41:22 -2990.456116 0.0280 MDMin: 123 09:41:23 -2990.456132 0.0293 MDMin: 124 09:41:23 -2990.456141 0.0087 MDMin: 125 09:41:23 -2990.456157 0.0104 MDMin: 126 09:41:23 -2990.456180 0.0225 MDMin: 127 09:41:24 -2990.456198 0.0357 MDMin: 128 09:41:24 -2990.456206 0.0083 MDMin: 129 09:41:25 -2990.456219 0.0087 MDMin: 130 09:41:25 -2990.456240 0.0185 MDMin: 131 09:41:25 -2990.456258 0.0352 MDMin: 132 09:41:26 -2990.456266 0.0121 MDMin: 133 09:41:26 -2990.456276 0.0088 MDMin: 134 09:41:26 -2990.456292 0.0151 MDMin: 135 09:41:27 -2990.456309 0.0290 MDMin: 136 09:41:27 -2990.456318 0.0190 MDMin: 137 09:41:28 -2990.456326 0.0075 MDMin: 138 09:41:28 -2990.456339 0.0105 MDMin: 139 09:41:29 -2990.456355 0.0224 MDMin: 140 09:41:29 -2990.456367 0.0283 MDMin: 141 09:41:29 -2990.456372 0.0050 MDMin: 142 09:41:30 -2990.456383 0.0064 MDMin: 143 09:41:30 -2990.456400 0.0155 MDMin: 144 09:41:30 -2990.456415 0.0344 MDMin: 145 09:41:31 -2990.456420 0.0090 MDMin: 146 09:41:31 -2990.456428 0.0068 MDMin: 147 09:41:32 -2990.456440 0.0125 MDMin: 148 09:41:32 -2990.456453 0.0264 MDMin: 149 09:41:32 -2990.456460 0.0173 MDMin: 150 09:41:33 -2990.456466 0.0052 MDMin: 151 09:41:33 -2990.456475 0.0074 MDMin: 152 09:41:33 -2990.456488 0.0177 MDMin: 153 09:41:34 -2990.456498 0.0291 MDMin: 154 09:41:34 -2990.456502 0.0034 MDMin: 155 09:41:35 -2990.456510 0.0043 MDMin: 156 09:41:35 -2990.456523 0.0111 MDMin: 157 09:41:35 -2990.456535 0.0301 MDMin: 158 09:41:36 -2990.456540 0.0131 MDMin: 159 09:41:36 -2990.456544 0.0030 MDMin: 160 09:41:37 -2990.456552 0.0046 MDMin: 161 09:41:37 -2990.456564 0.0127 MDMin: 162 09:41:37 -2990.456574 0.0312 MDMin: 163 09:41:38 -2990.456578 0.0053 MDMin: 164 09:41:38 -2990.456583 0.0049 MDMin: 165 09:41:38 -2990.456592 0.0102 MDMin: 166 09:41:39 -2990.456601 0.0237 MDMin: 167 09:41:39 -2990.456605 0.0132 MDMin: 168 09:41:39 -2990.456608 0.0036 MDMin: 169 09:41:40 -2990.456614 0.0053 MDMin: 170 09:41:40 -2990.456623 0.0136 MDMin: 171 09:41:41 -2990.456630 0.0258 MDMin: 172 09:41:41 -2990.456633 0.0026 MDMin: 173 09:41:41 -2990.456638 0.0033 MDMin: 174 09:41:42 -2990.456646 0.0085 MDMin: 175 09:41:42 -2990.456654 0.0242 MDMin: 176 09:41:42 -2990.456657 0.0126 MDMin: 177 09:41:43 -2990.456659 0.0010 Optimization terminated successfully. Current function value: 2990.451155 Iterations: 15 Function evaluations: 30 Formation Energy: 1.56188433701 Migration Energy: 0.841220604012 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8312720695914777, 1.5641440268345832] [6, 0.8380374447394843, 1.562660284692356] [7, 0.8412206040115962, 1.5618843370079958] [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: [0.8312720695914777, 0.8380374447394843] Fitting Results: (array([ 0.84733054, -2.00730911]), 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: [0.8380374447394843, 0.8412206040115962] Fitting Results: (array([ 0.84663448, -1.85695988]), 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: [0.8312720695914777, 0.8380374447394843, 0.8412206040115962] Fitting Results: (array([ 0.8470185 , -1.96366814]), array([1.87922675e-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: [1.5641440268345832, 1.562660284692356] Fitting Results: (array([1.56062218, 0.44023119]), 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: [1.562660284692356, 1.5618843370079958] Fitting Results: (array([1.56056461, 0.45266466]), 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: [1.5641440268345832, 1.562660284692356, 1.5618843370079958] Fitting Results: (array([1.56059637, 0.44384018]), array([1.28517394e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8466344811988101, 0.00039261981208807086] Vacancy Formation Energy: [1.5605646149621544, 6.59508581947718e-05] FIRE Uncertainty: 5.78012877668e-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" 0.8466344811988101 "source-unit" "eV" "source-std-uncert-value" 0.00039261981208807086 } "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" 2.49355573546 "source-unit" "angstrom" } "host-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "host-c" { "source-value" 4.25992531001 "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" [ "Co" ] } } { "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" 1.5605646149621544 "source-unit" "eV" "source-std-uncert-value" 6.59508581947718e-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" 2.49355573546 "source-unit" "angstrom" } "host-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "host-c" { "source-value" 4.25992531001 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.73826061218293 "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" 2.49355573546 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.49355573546 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.25992531001 "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" [ "Co" ] } } ]