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: Pt EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000 fcc [3.920000025629999] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:12:01 -1468.154072 1.4746 MDMin: 1 12:12:01 -1468.315499 1.0989 MDMin: 2 12:12:02 -1468.546177 0.3482 MDMin: 3 12:12:03 -1468.646401 0.1288 MDMin: 4 12:12:04 -1468.679705 0.1645 MDMin: 5 12:12:04 -1468.688960 0.0843 MDMin: 6 12:12:05 -1468.692899 0.0445 MDMin: 7 12:12:05 -1468.697512 0.0406 MDMin: 8 12:12:06 -1468.702362 0.0462 MDMin: 9 12:12:07 -1468.706347 0.0907 MDMin: 10 12:12:08 -1468.707739 0.0605 MDMin: 11 12:12:09 -1468.708626 0.0285 MDMin: 12 12:12:09 -1468.709986 0.0253 MDMin: 13 12:12:10 -1468.711642 0.0356 MDMin: 14 12:12:11 -1468.713191 0.0574 MDMin: 15 12:12:11 -1468.713944 0.0406 MDMin: 16 12:12:12 -1468.714455 0.0189 MDMin: 17 12:12:13 -1468.715239 0.0181 MDMin: 18 12:12:13 -1468.716238 0.0245 MDMin: 19 12:12:15 -1468.717271 0.0556 MDMin: 20 12:12:16 -1468.717780 0.0422 MDMin: 21 12:12:17 -1468.718036 0.0148 MDMin: 22 12:12:18 -1468.718516 0.0142 MDMin: 23 12:12:19 -1468.719170 0.0131 MDMin: 24 12:12:19 -1468.719969 0.0151 MDMin: 25 12:12:20 -1468.720724 0.0443 MDMin: 26 12:12:20 -1468.721014 0.0467 MDMin: 27 12:12:22 -1468.721076 0.0268 MDMin: 28 12:12:22 -1468.721273 0.0142 MDMin: 29 12:12:23 -1468.721506 0.0147 MDMin: 30 12:12:24 -1468.721768 0.0163 MDMin: 31 12:12:25 -1468.722011 0.0251 MDMin: 32 12:12:25 -1468.722170 0.0146 MDMin: 33 12:12:26 -1468.722300 0.0098 MDMin: 34 12:12:27 -1468.722459 0.0087 MDMin: 35 12:12:28 -1468.722653 0.0119 MDMin: 36 12:12:29 -1468.722814 0.0159 MDMin: 37 12:12:30 -1468.722914 0.0090 MDMin: 38 12:12:31 -1468.723004 0.0076 MDMin: 39 12:12:32 -1468.723115 0.0065 MDMin: 40 12:12:32 -1468.723241 0.0078 MDMin: 41 12:12:34 -1468.723358 0.0108 MDMin: 42 12:12:35 -1468.723418 0.0062 MDMin: 43 12:12:36 -1468.723474 0.0055 MDMin: 44 12:12:37 -1468.723549 0.0055 MDMin: 45 12:12:38 -1468.723631 0.0082 MDMin: 46 12:12:39 -1468.723706 0.0105 MDMin: 47 12:12:40 -1468.723743 0.0060 MDMin: 48 12:12:41 -1468.723780 0.0051 MDMin: 49 12:12:43 -1468.723832 0.0048 MDMin: 50 12:12:44 -1468.723884 0.0062 MDMin: 51 12:12:45 -1468.723931 0.0101 MDMin: 52 12:12:47 -1468.723954 0.0038 MDMin: 53 12:12:48 -1468.723981 0.0037 MDMin: 54 12:12:49 -1468.724016 0.0035 MDMin: 55 12:12:50 -1468.724057 0.0057 MDMin: 56 12:12:52 -1468.724084 0.0061 MDMin: 57 12:12:52 -1468.724098 0.0030 MDMin: 58 12:12:53 -1468.724117 0.0029 MDMin: 59 12:12:55 -1468.724143 0.0027 MDMin: 60 12:12:56 -1468.724176 0.0027 MDMin: 61 12:12:57 -1468.724201 0.0063 MDMin: 62 12:12:58 -1468.724209 0.0023 MDMin: 63 12:12:59 -1468.724220 0.0022 MDMin: 64 12:13:00 -1468.724238 0.0021 MDMin: 65 12:13:01 -1468.724257 0.0022 MDMin: 66 12:13:02 -1468.724275 0.0048 MDMin: 67 12:13:03 -1468.724281 0.0019 MDMin: 68 12:13:03 -1468.724288 0.0018 MDMin: 69 12:13:04 -1468.724297 0.0017 MDMin: 70 12:13:05 -1468.724308 0.0023 MDMin: 71 12:13:05 -1468.724317 0.0039 MDMin: 72 12:13:06 -1468.724321 0.0016 MDMin: 73 12:13:07 -1468.724326 0.0015 MDMin: 74 12:13:08 -1468.724333 0.0015 MDMin: 75 12:13:09 -1468.724340 0.0022 MDMin: 76 12:13:10 -1468.724346 0.0028 MDMin: 77 12:13:11 -1468.724349 0.0013 MDMin: 78 12:13:11 -1468.724353 0.0013 MDMin: 79 12:13:12 -1468.724359 0.0016 MDMin: 80 12:13:13 -1468.724365 0.0022 MDMin: 81 12:13:14 -1468.724371 0.0017 MDMin: 82 12:13:15 -1468.724374 0.0012 MDMin: 83 12:13:16 -1468.724376 0.0011 MDMin: 84 12:13:17 -1468.724380 0.0011 MDMin: 85 12:13:18 -1468.724385 0.0011 MDMin: 86 12:13:19 -1468.724388 0.0015 MDMin: 87 12:13:20 -1468.724390 0.0010 Optimization terminated successfully. Current function value: 1468.719254 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7765516318283971 Migration Energy: 0.8541937253291962 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:13:21 -2876.033329 1.4848 MDMin: 1 12:13:22 -2876.196844 1.1046 MDMin: 2 12:13:23 -2876.429507 0.3477 MDMin: 3 12:13:24 -2876.530171 0.1289 MDMin: 4 12:13:25 -2876.563363 0.1652 MDMin: 5 12:13:26 -2876.572289 0.0836 MDMin: 6 12:13:26 -2876.575936 0.0438 MDMin: 7 12:13:27 -2876.580139 0.0394 MDMin: 8 12:13:28 -2876.584414 0.0445 MDMin: 9 12:13:28 -2876.587680 0.0882 MDMin: 10 12:13:29 -2876.588601 0.0359 MDMin: 11 12:13:30 -2876.589578 0.0260 MDMin: 12 12:13:32 -2876.590796 0.0298 MDMin: 13 12:13:34 -2876.592076 0.0417 MDMin: 14 12:13:34 -2876.593034 0.0428 MDMin: 15 12:13:36 -2876.593573 0.0204 MDMin: 16 12:13:37 -2876.594244 0.0196 MDMin: 17 12:13:38 -2876.595085 0.0238 MDMin: 18 12:13:39 -2876.595954 0.0387 MDMin: 19 12:13:40 -2876.596494 0.0382 MDMin: 20 12:13:41 -2876.596855 0.0147 MDMin: 21 12:13:42 -2876.597363 0.0161 MDMin: 22 12:13:44 -2876.598017 0.0206 MDMin: 23 12:13:45 -2876.598702 0.0419 MDMin: 24 12:13:46 -2876.599096 0.0322 MDMin: 25 12:13:47 -2876.599335 0.0111 MDMin: 26 12:13:48 -2876.599713 0.0111 MDMin: 27 12:13:49 -2876.600221 0.0119 MDMin: 28 12:13:50 -2876.600823 0.0227 MDMin: 29 12:13:51 -2876.601271 0.0398 MDMin: 30 12:13:52 -2876.601413 0.0095 MDMin: 31 12:13:53 -2876.601689 0.0092 MDMin: 32 12:13:55 -2876.602060 0.0086 MDMin: 33 12:13:56 -2876.602513 0.0120 MDMin: 34 12:13:57 -2876.602966 0.0347 MDMin: 35 12:13:58 -2876.603134 0.0234 MDMin: 36 12:13:59 -2876.603199 0.0089 MDMin: 37 12:13:59 -2876.603350 0.0075 MDMin: 38 12:14:00 -2876.603557 0.0087 MDMin: 39 12:14:01 -2876.603799 0.0141 MDMin: 40 12:14:02 -2876.603991 0.0219 MDMin: 41 12:14:03 -2876.604081 0.0065 MDMin: 42 12:14:04 -2876.604197 0.0066 MDMin: 43 12:14:05 -2876.604352 0.0060 MDMin: 44 12:14:06 -2876.604536 0.0099 MDMin: 45 12:14:07 -2876.604680 0.0132 MDMin: 46 12:14:08 -2876.604744 0.0058 MDMin: 47 12:14:08 -2876.604829 0.0054 MDMin: 48 12:14:09 -2876.604943 0.0054 MDMin: 49 12:14:10 -2876.605077 0.0116 MDMin: 50 12:14:11 -2876.605175 0.0162 MDMin: 51 12:14:12 -2876.605217 0.0049 MDMin: 52 12:14:13 -2876.605283 0.0047 MDMin: 53 12:14:14 -2876.605372 0.0046 MDMin: 54 12:14:15 -2876.605484 0.0060 MDMin: 55 12:14:15 -2876.605581 0.0142 MDMin: 56 12:14:16 -2876.605617 0.0042 MDMin: 57 12:14:17 -2876.605657 0.0041 MDMin: 58 12:14:18 -2876.605711 0.0039 MDMin: 59 12:14:19 -2876.605779 0.0046 MDMin: 60 12:14:20 -2876.605846 0.0081 MDMin: 61 12:14:21 -2876.605878 0.0054 MDMin: 62 12:14:23 -2876.605901 0.0035 MDMin: 63 12:14:24 -2876.605936 0.0034 MDMin: 64 12:14:25 -2876.605983 0.0033 MDMin: 65 12:14:27 -2876.606039 0.0036 MDMin: 66 12:14:28 -2876.606079 0.0062 MDMin: 67 12:14:29 -2876.606094 0.0029 MDMin: 68 12:14:30 -2876.606120 0.0029 MDMin: 69 12:14:31 -2876.606152 0.0027 MDMin: 70 12:14:32 -2876.606193 0.0052 MDMin: 71 12:14:33 -2876.606221 0.0082 MDMin: 72 12:14:35 -2876.606231 0.0025 MDMin: 73 12:14:36 -2876.606249 0.0025 MDMin: 74 12:14:37 -2876.606275 0.0023 MDMin: 75 12:14:38 -2876.606302 0.0046 MDMin: 76 12:14:38 -2876.606325 0.0073 MDMin: 77 12:14:39 -2876.606332 0.0021 MDMin: 78 12:14:40 -2876.606346 0.0021 MDMin: 79 12:14:41 -2876.606364 0.0020 MDMin: 80 12:14:42 -2876.606384 0.0041 MDMin: 81 12:14:43 -2876.606401 0.0062 MDMin: 82 12:14:44 -2876.606407 0.0018 MDMin: 83 12:14:45 -2876.606417 0.0018 MDMin: 84 12:14:45 -2876.606430 0.0019 MDMin: 85 12:14:46 -2876.606446 0.0026 MDMin: 86 12:14:47 -2876.606460 0.0050 MDMin: 87 12:14:49 -2876.606466 0.0017 MDMin: 88 12:14:49 -2876.606472 0.0015 MDMin: 89 12:14:50 -2876.606479 0.0016 MDMin: 90 12:14:51 -2876.606489 0.0020 MDMin: 91 12:14:52 -2876.606500 0.0030 MDMin: 92 12:14:53 -2876.606505 0.0020 MDMin: 93 12:14:54 -2876.606509 0.0016 MDMin: 94 12:14:54 -2876.606514 0.0014 MDMin: 95 12:14:55 -2876.606522 0.0014 MDMin: 96 12:14:56 -2876.606529 0.0026 MDMin: 97 12:14:57 -2876.606534 0.0024 MDMin: 98 12:14:58 -2876.606537 0.0013 MDMin: 99 12:14:59 -2876.606541 0.0013 MDMin: 100 12:15:00 -2876.606547 0.0015 MDMin: 101 12:15:02 -2876.606554 0.0023 MDMin: 102 12:15:03 -2876.606561 0.0027 MDMin: 103 12:15:04 -2876.606564 0.0015 MDMin: 104 12:15:05 -2876.606566 0.0011 MDMin: 105 12:15:06 -2876.606569 0.0012 MDMin: 106 12:15:06 -2876.606573 0.0015 MDMin: 107 12:15:07 -2876.606579 0.0021 MDMin: 108 12:15:08 -2876.606583 0.0019 MDMin: 109 12:15:08 -2876.606585 0.0011 MDMin: 110 12:15:09 -2876.606587 0.0010 MDMin: 111 12:15:10 -2876.606591 0.0010 MDMin: 112 12:15:10 -2876.606594 0.0015 MDMin: 113 12:15:10 -2876.606598 0.0017 MDMin: 114 12:15:10 -2876.606599 0.0010 Optimization terminated successfully. Current function value: 2876.601424 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7720289071030493 Migration Energy: 0.8565467318658193 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:15:11 -4976.313102 1.4896 MDMin: 1 12:15:12 -4976.477587 1.1073 MDMin: 2 12:15:13 -4976.711157 0.3475 MDMin: 3 12:15:14 -4976.811970 0.1290 MDMin: 4 12:15:15 -4976.845169 0.1654 MDMin: 5 12:15:16 -4976.854086 0.0838 MDMin: 6 12:15:17 -4976.857724 0.0438 MDMin: 7 12:15:17 -4976.861886 0.0396 MDMin: 8 12:15:18 -4976.866077 0.0444 MDMin: 9 12:15:19 -4976.869181 0.0873 MDMin: 10 12:15:20 -4976.869973 0.0314 MDMin: 11 12:15:20 -4976.870988 0.0254 MDMin: 12 12:15:21 -4976.872183 0.0319 MDMin: 13 12:15:22 -4976.873327 0.0439 MDMin: 14 12:15:23 -4976.874080 0.0389 MDMin: 15 12:15:23 -4976.874562 0.0177 MDMin: 16 12:15:24 -4976.875191 0.0189 MDMin: 17 12:15:26 -4976.875956 0.0240 MDMin: 18 12:15:27 -4976.876695 0.0384 MDMin: 19 12:15:28 -4976.877105 0.0309 MDMin: 20 12:15:29 -4976.877426 0.0140 MDMin: 21 12:15:30 -4976.877880 0.0162 MDMin: 22 12:15:31 -4976.878434 0.0215 MDMin: 23 12:15:32 -4976.878981 0.0407 MDMin: 24 12:15:32 -4976.879276 0.0231 MDMin: 25 12:15:33 -4976.879506 0.0117 MDMin: 26 12:15:34 -4976.879840 0.0107 MDMin: 27 12:15:35 -4976.880263 0.0160 MDMin: 28 12:15:35 -4976.880711 0.0278 MDMin: 29 12:15:36 -4976.880969 0.0257 MDMin: 30 12:15:37 -4976.881122 0.0084 MDMin: 31 12:15:37 -4976.881362 0.0078 MDMin: 32 12:15:38 -4976.881697 0.0080 MDMin: 33 12:15:39 -4976.882100 0.0134 MDMin: 34 12:15:40 -4976.882443 0.0302 MDMin: 35 12:15:40 -4976.882559 0.0068 MDMin: 36 12:15:41 -4976.882725 0.0068 MDMin: 37 12:15:41 -4976.882955 0.0062 MDMin: 38 12:15:42 -4976.883238 0.0105 MDMin: 39 12:15:42 -4976.883498 0.0202 MDMin: 40 12:15:44 -4976.883602 0.0082 MDMin: 41 12:15:45 -4976.883707 0.0056 MDMin: 42 12:15:46 -4976.883859 0.0057 MDMin: 43 12:15:47 -4976.884056 0.0070 MDMin: 44 12:15:48 -4976.884254 0.0125 MDMin: 45 12:15:50 -4976.884370 0.0100 MDMin: 46 12:15:50 -4976.884435 0.0050 MDMin: 47 12:15:51 -4976.884539 0.0055 MDMin: 48 12:15:52 -4976.884689 0.0059 MDMin: 49 12:15:53 -4976.884860 0.0119 MDMin: 50 12:15:54 -4976.884995 0.0231 MDMin: 51 12:15:54 -4976.885034 0.0045 MDMin: 52 12:15:55 -4976.885117 0.0043 MDMin: 53 12:15:56 -4976.885234 0.0053 MDMin: 54 12:15:57 -4976.885366 0.0105 MDMin: 55 12:15:58 -4976.885464 0.0193 MDMin: 56 12:15:59 -4976.885495 0.0040 MDMin: 57 12:16:00 -4976.885561 0.0039 MDMin: 58 12:16:01 -4976.885653 0.0048 MDMin: 59 12:16:02 -4976.885761 0.0097 MDMin: 60 12:16:02 -4976.885836 0.0172 MDMin: 61 12:16:03 -4976.885862 0.0035 MDMin: 62 12:16:04 -4976.885916 0.0035 MDMin: 63 12:16:05 -4976.885988 0.0045 MDMin: 64 12:16:06 -4976.886074 0.0091 MDMin: 65 12:16:07 -4976.886131 0.0145 MDMin: 66 12:16:08 -4976.886152 0.0032 MDMin: 67 12:16:09 -4976.886196 0.0031 MDMin: 68 12:16:10 -4976.886255 0.0035 MDMin: 69 12:16:11 -4976.886328 0.0074 MDMin: 70 12:16:11 -4976.886382 0.0142 MDMin: 71 12:16:12 -4976.886400 0.0029 MDMin: 72 12:16:13 -4976.886437 0.0028 MDMin: 73 12:16:14 -4976.886485 0.0027 MDMin: 74 12:16:15 -4976.886544 0.0059 MDMin: 75 12:16:17 -4976.886595 0.0127 MDMin: 76 12:16:18 -4976.886612 0.0026 MDMin: 77 12:16:18 -4976.886638 0.0025 MDMin: 78 12:16:19 -4976.886674 0.0025 MDMin: 79 12:16:20 -4976.886721 0.0028 MDMin: 80 12:16:21 -4976.886763 0.0057 MDMin: 81 12:16:22 -4976.886787 0.0038 MDMin: 82 12:16:22 -4976.886801 0.0023 MDMin: 83 12:16:23 -4976.886825 0.0022 MDMin: 84 12:16:24 -4976.886855 0.0022 MDMin: 85 12:16:25 -4976.886892 0.0025 MDMin: 86 12:16:26 -4976.886926 0.0067 MDMin: 87 12:16:27 -4976.886937 0.0023 MDMin: 88 12:16:27 -4976.886951 0.0020 MDMin: 89 12:16:28 -4976.886971 0.0028 MDMin: 90 12:16:29 -4976.886994 0.0054 MDMin: 91 12:16:30 -4976.887010 0.0068 MDMin: 92 12:16:31 -4976.887019 0.0018 MDMin: 93 12:16:32 -4976.887032 0.0018 MDMin: 94 12:16:33 -4976.887049 0.0020 MDMin: 95 12:16:34 -4976.887070 0.0040 MDMin: 96 12:16:35 -4976.887087 0.0059 MDMin: 97 12:16:35 -4976.887094 0.0017 MDMin: 98 12:16:36 -4976.887105 0.0017 MDMin: 99 12:16:37 -4976.887119 0.0018 MDMin: 100 12:16:38 -4976.887137 0.0023 MDMin: 101 12:16:39 -4976.887153 0.0044 MDMin: 102 12:16:40 -4976.887160 0.0017 MDMin: 103 12:16:41 -4976.887168 0.0015 MDMin: 104 12:16:41 -4976.887178 0.0015 MDMin: 105 12:16:42 -4976.887191 0.0022 MDMin: 106 12:16:43 -4976.887203 0.0037 MDMin: 107 12:16:43 -4976.887210 0.0024 MDMin: 108 12:16:44 -4976.887216 0.0015 MDMin: 109 12:16:45 -4976.887224 0.0014 MDMin: 110 12:16:46 -4976.887234 0.0014 MDMin: 111 12:16:46 -4976.887245 0.0023 MDMin: 112 12:16:47 -4976.887252 0.0023 MDMin: 113 12:16:48 -4976.887257 0.0013 MDMin: 114 12:16:48 -4976.887263 0.0015 MDMin: 115 12:16:49 -4976.887271 0.0018 MDMin: 116 12:16:50 -4976.887281 0.0025 MDMin: 117 12:16:50 -4976.887288 0.0042 MDMin: 118 12:16:51 -4976.887291 0.0013 MDMin: 119 12:16:51 -4976.887296 0.0012 MDMin: 120 12:16:52 -4976.887303 0.0012 MDMin: 121 12:16:53 -4976.887310 0.0020 MDMin: 122 12:16:54 -4976.887318 0.0036 MDMin: 123 12:16:55 -4976.887321 0.0011 MDMin: 124 12:16:55 -4976.887325 0.0011 MDMin: 125 12:16:56 -4976.887330 0.0015 MDMin: 126 12:16:56 -4976.887336 0.0020 MDMin: 127 12:16:57 -4976.887342 0.0026 MDMin: 128 12:16:57 -4976.887345 0.0011 MDMin: 129 12:16:58 -4976.887348 0.0010 Optimization terminated successfully. Current function value: 4976.882159 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7699648397692727 Migration Energy: 0.8578753066676654 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8541937253291962, 1.7765516318283971] [5, 0.8565467318658193, 1.7720289071030493] [6, 0.8578753066676654, 1.7699648397692727] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8541937253291962, 0.8565467318658193] Fitting Results: (array([ 0.85901546, -0.30859102]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8565467318658193, 0.8578753066676654] Fitting Results: (array([ 0.85970027, -0.39419252]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8541937253291962, 0.8565467318658193, 0.8578753066676654] Fitting Results: (array([ 0.85931665, -0.33035931]), array([2.54176215e-08]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7765516318283971, 1.7720289071030493] Fitting Results: (array([1.76728375, 0.59314423]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7720289071030493, 1.7699648397692727] Fitting Results: (array([1.76712958, 0.61241558]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7765516318283971, 1.7720289071030493, 1.7699648397692727] Fitting Results: (array([1.76721595, 0.59804489]), array([1.28823975e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8597002720548168, 0.00038362415008175166] Vacancy Formation Energy: [1.767129582442657, 8.636481208545987e-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" 0.8597002720548168 "source-unit" "eV" "source-std-uncert-value" 0.00038362415008175166 } "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" [ "fcc" ] } "host-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-c" { "source-value" 3.920000025629999 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.767129582442657 "source-unit" "eV" "source-std-uncert-value" 8.636481208545987e-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" [ "fcc" ] } "host-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-c" { "source-value" 3.920000025629999 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.079999996925718 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.920000025629999 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } ]