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: Cr Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 bcc [2.897539623081684] 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 16:31:12 -902.876184 1.8476 MDMin: 1 16:31:12 -903.230552 0.9322 MDMin: 2 16:31:13 -903.505246 0.3546 MDMin: 3 16:31:13 -903.589580 0.2415 MDMin: 4 16:31:14 -903.636634 0.2132 MDMin: 5 16:31:14 -903.669982 0.2153 MDMin: 6 16:31:15 -903.690439 0.1374 MDMin: 7 16:31:15 -903.702914 0.1153 MDMin: 8 16:31:15 -903.714614 0.0951 MDMin: 9 16:31:16 -903.722000 0.1066 MDMin: 10 16:31:17 -903.727523 0.0677 MDMin: 11 16:31:17 -903.730397 0.0626 MDMin: 12 16:31:18 -903.733554 0.0540 MDMin: 13 16:31:18 -903.736887 0.0413 MDMin: 14 16:31:19 -903.737569 0.0727 MDMin: 15 16:31:20 -903.739440 0.0356 MDMin: 16 16:31:20 -903.739801 0.0281 MDMin: 17 16:31:21 -903.740200 0.0295 MDMin: 18 16:31:22 -903.740415 0.0382 MDMin: 19 16:31:22 -903.740510 0.0236 MDMin: 20 16:31:22 -903.740670 0.0229 MDMin: 21 16:31:23 -903.740815 0.0216 MDMin: 22 16:31:23 -903.740888 0.0403 MDMin: 23 16:31:24 -903.740935 0.0270 MDMin: 24 16:31:24 -903.741001 0.0217 MDMin: 25 16:31:24 -903.741042 0.0208 MDMin: 26 16:31:24 -903.741072 0.0188 MDMin: 27 16:31:25 -903.741099 0.0170 MDMin: 28 16:31:25 -903.741128 0.0168 MDMin: 29 16:31:25 -903.741153 0.0168 MDMin: 30 16:31:26 -903.741164 0.0148 MDMin: 31 16:31:27 -903.741180 0.0135 MDMin: 32 16:31:27 -903.741198 0.0138 MDMin: 33 16:31:28 -903.741214 0.0218 MDMin: 34 16:31:29 -903.741219 0.0190 MDMin: 35 16:31:29 -903.741229 0.0237 MDMin: 36 16:31:30 -903.741240 0.0128 MDMin: 37 16:31:31 -903.741255 0.0131 MDMin: 38 16:31:32 -903.741258 0.0117 MDMin: 39 16:31:33 -903.741260 0.0096 MDMin: 40 16:31:34 -903.741264 0.0090 MDMin: 41 16:31:35 -903.741270 0.0084 MDMin: 42 16:31:37 -903.741274 0.0086 MDMin: 43 16:31:38 -903.741276 0.0072 MDMin: 44 16:31:39 -903.741279 0.0064 MDMin: 45 16:31:40 -903.741283 0.0062 MDMin: 46 16:31:41 -903.741288 0.0070 MDMin: 47 16:31:43 -903.741288 0.0050 MDMin: 48 16:31:44 -903.741291 0.0049 MDMin: 49 16:31:45 -903.741294 0.0046 MDMin: 50 16:31:46 -903.741296 0.0045 MDMin: 51 16:31:46 -903.741297 0.0043 MDMin: 52 16:31:47 -903.741298 0.0041 MDMin: 53 16:31:48 -903.741301 0.0038 MDMin: 54 16:31:49 -903.741304 0.0042 MDMin: 55 16:31:50 -903.741306 0.0034 MDMin: 56 16:31:52 -903.741307 0.0034 MDMin: 57 16:31:53 -903.741308 0.0032 MDMin: 58 16:31:53 -903.741311 0.0031 MDMin: 59 16:31:54 -903.741313 0.0034 MDMin: 60 16:31:56 -903.741315 0.0028 MDMin: 61 16:31:57 -903.741315 0.0027 MDMin: 62 16:31:59 -903.741317 0.0026 MDMin: 63 16:31:59 -903.741319 0.0024 MDMin: 64 16:32:00 -903.741320 0.0036 MDMin: 65 16:32:02 -903.741323 0.0025 MDMin: 66 16:32:03 -903.741324 0.0021 MDMin: 67 16:32:05 -903.741325 0.0021 MDMin: 68 16:32:06 -903.741326 0.0020 MDMin: 69 16:32:07 -903.741327 0.0019 MDMin: 70 16:32:08 -903.741328 0.0019 MDMin: 71 16:32:09 -903.741329 0.0018 MDMin: 72 16:32:10 -903.741331 0.0017 MDMin: 73 16:32:11 -903.741332 0.0017 MDMin: 74 16:32:12 -903.741332 0.0016 MDMin: 75 16:32:14 -903.741333 0.0016 MDMin: 76 16:32:15 -903.741334 0.0015 MDMin: 77 16:32:15 -903.741336 0.0015 MDMin: 78 16:32:16 -903.741336 0.0014 MDMin: 79 16:32:17 -903.741337 0.0014 MDMin: 80 16:32:18 -903.741338 0.0013 MDMin: 81 16:32:19 -903.741339 0.0013 MDMin: 82 16:32:20 -903.741340 0.0013 MDMin: 83 16:32:21 -903.741341 0.0013 MDMin: 84 16:32:22 -903.741342 0.0013 MDMin: 85 16:32:23 -903.741343 0.0013 MDMin: 86 16:32:24 -903.741343 0.0013 MDMin: 87 16:32:25 -903.741344 0.0013 MDMin: 88 16:32:26 -903.741345 0.0013 MDMin: 89 16:32:27 -903.741346 0.0013 MDMin: 90 16:32:28 -903.741347 0.0013 MDMin: 91 16:32:29 -903.741347 0.0013 MDMin: 92 16:32:30 -903.741348 0.0013 MDMin: 93 16:32:31 -903.741349 0.0013 MDMin: 94 16:32:33 -903.741350 0.0013 MDMin: 95 16:32:34 -903.741350 0.0013 MDMin: 96 16:32:35 -903.741351 0.0013 MDMin: 97 16:32:36 -903.741351 0.0013 MDMin: 98 16:32:37 -903.741352 0.0013 MDMin: 99 16:32:38 -903.741353 0.0013 MDMin: 100 16:32:39 -903.741354 0.0013 MDMin: 101 16:32:40 -903.741354 0.0013 MDMin: 102 16:32:41 -903.741355 0.0013 MDMin: 103 16:32:42 -903.741356 0.0013 MDMin: 104 16:32:44 -903.741356 0.0013 MDMin: 105 16:32:46 -903.741357 0.0013 MDMin: 106 16:32:48 -903.741358 0.0012 MDMin: 107 16:32:49 -903.741358 0.0012 MDMin: 108 16:32:50 -903.741359 0.0012 MDMin: 109 16:32:51 -903.741360 0.0012 MDMin: 110 16:32:52 -903.741360 0.0012 MDMin: 111 16:32:53 -903.741361 0.0012 MDMin: 112 16:32:55 -903.741361 0.0012 MDMin: 113 16:32:56 -903.741362 0.0012 MDMin: 114 16:32:57 -903.741362 0.0012 MDMin: 115 16:32:58 -903.741363 0.0012 MDMin: 116 16:32:58 -903.741364 0.0012 MDMin: 117 16:32:59 -903.741364 0.0012 MDMin: 118 16:33:00 -903.741365 0.0012 MDMin: 119 16:33:03 -903.741365 0.0012 MDMin: 120 16:33:04 -903.741366 0.0012 MDMin: 121 16:33:05 -903.741367 0.0011 MDMin: 122 16:33:07 -903.741367 0.0011 MDMin: 123 16:33:08 -903.741368 0.0011 MDMin: 124 16:33:09 -903.741368 0.0011 MDMin: 125 16:33:10 -903.741369 0.0011 MDMin: 126 16:33:12 -903.741369 0.0011 MDMin: 127 16:33:13 -903.741370 0.0011 MDMin: 128 16:33:13 -903.741370 0.0011 MDMin: 129 16:33:15 -903.741371 0.0011 MDMin: 130 16:33:16 -903.741371 0.0011 MDMin: 131 16:33:17 -903.741372 0.0011 MDMin: 132 16:33:18 -903.741373 0.0011 MDMin: 133 16:33:19 -903.741373 0.0011 MDMin: 134 16:33:20 -903.741374 0.0010 MDMin: 135 16:33:21 -903.741374 0.0010 MDMin: 136 16:33:22 -903.741375 0.0010 MDMin: 137 16:33:23 -903.741375 0.0010 MDMin: 138 16:33:24 -903.741376 0.0010 MDMin: 139 16:33:25 -903.741376 0.0010 MDMin: 140 16:33:26 -903.741376 0.0010 MDMin: 141 16:33:26 -903.741377 0.0010 MDMin: 142 16:33:27 -903.741377 0.0010 Optimization terminated successfully. Current function value: 903.739264 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6956148653871423 Migration Energy: 0.4215323917812839 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:33:31 -1565.752181 1.8598 MDMin: 1 16:33:33 -1566.110603 0.9328 MDMin: 2 16:33:34 -1566.386894 0.3545 MDMin: 3 16:33:35 -1566.471927 0.2408 MDMin: 4 16:33:36 -1566.520464 0.2116 MDMin: 5 16:33:37 -1566.553608 0.2173 MDMin: 6 16:33:38 -1566.573876 0.1339 MDMin: 7 16:33:39 -1566.586311 0.1117 MDMin: 8 16:33:40 -1566.598243 0.0927 MDMin: 9 16:33:41 -1566.605858 0.1060 MDMin: 10 16:33:42 -1566.611912 0.0654 MDMin: 11 16:33:43 -1566.615116 0.0603 MDMin: 12 16:33:44 -1566.618756 0.0516 MDMin: 13 16:33:45 -1566.622762 0.0400 MDMin: 14 16:33:47 -1566.624301 0.0566 MDMin: 15 16:33:47 -1566.625935 0.0276 MDMin: 16 16:33:48 -1566.626253 0.0259 MDMin: 17 16:33:49 -1566.626654 0.0238 MDMin: 18 16:33:50 -1566.626945 0.0214 MDMin: 19 16:33:51 -1566.627166 0.0205 MDMin: 20 16:33:52 -1566.627308 0.0178 MDMin: 21 16:33:53 -1566.627475 0.0161 MDMin: 22 16:33:54 -1566.627617 0.0244 MDMin: 23 16:33:54 -1566.627605 0.0226 MDMin: 24 16:33:55 -1566.627762 0.0135 MDMin: 25 16:33:56 -1566.627800 0.0128 MDMin: 26 16:33:57 -1566.627831 0.0163 MDMin: 27 16:33:57 -1566.627879 0.0112 MDMin: 28 16:33:58 -1566.627902 0.0115 MDMin: 29 16:33:59 -1566.627928 0.0110 MDMin: 30 16:34:00 -1566.627945 0.0125 MDMin: 31 16:34:01 -1566.627955 0.0094 MDMin: 32 16:34:01 -1566.627966 0.0089 MDMin: 33 16:34:03 -1566.627980 0.0092 MDMin: 34 16:34:04 -1566.627987 0.0104 MDMin: 35 16:34:05 -1566.627996 0.0078 MDMin: 36 16:34:06 -1566.628000 0.0074 MDMin: 37 16:34:07 -1566.628005 0.0079 MDMin: 38 16:34:08 -1566.628010 0.0063 MDMin: 39 16:34:10 -1566.628012 0.0065 MDMin: 40 16:34:11 -1566.628017 0.0057 MDMin: 41 16:34:13 -1566.628020 0.0065 MDMin: 42 16:34:13 -1566.628022 0.0052 MDMin: 43 16:34:14 -1566.628025 0.0053 MDMin: 44 16:34:15 -1566.628027 0.0047 MDMin: 45 16:34:16 -1566.628031 0.0053 MDMin: 46 16:34:17 -1566.628032 0.0044 MDMin: 47 16:34:18 -1566.628034 0.0043 MDMin: 48 16:34:19 -1566.628036 0.0041 MDMin: 49 16:34:20 -1566.628039 0.0041 MDMin: 50 16:34:21 -1566.628040 0.0038 MDMin: 51 16:34:22 -1566.628042 0.0037 MDMin: 52 16:34:22 -1566.628044 0.0035 MDMin: 53 16:34:22 -1566.628046 0.0036 MDMin: 54 16:34:23 -1566.628047 0.0033 MDMin: 55 16:34:23 -1566.628048 0.0032 MDMin: 56 16:34:24 -1566.628050 0.0031 MDMin: 57 16:34:25 -1566.628052 0.0030 MDMin: 58 16:34:26 -1566.628053 0.0029 MDMin: 59 16:34:26 -1566.628054 0.0028 MDMin: 60 16:34:27 -1566.628056 0.0027 MDMin: 61 16:34:28 -1566.628057 0.0025 MDMin: 62 16:34:29 -1566.628058 0.0025 MDMin: 63 16:34:30 -1566.628059 0.0024 MDMin: 64 16:34:31 -1566.628061 0.0023 MDMin: 65 16:34:32 -1566.628062 0.0022 MDMin: 66 16:34:34 -1566.628063 0.0022 MDMin: 67 16:34:35 -1566.628064 0.0021 MDMin: 68 16:34:37 -1566.628065 0.0020 MDMin: 69 16:34:38 -1566.628067 0.0019 MDMin: 70 16:34:40 -1566.628067 0.0019 MDMin: 71 16:34:41 -1566.628068 0.0018 MDMin: 72 16:34:42 -1566.628069 0.0018 MDMin: 73 16:34:43 -1566.628070 0.0017 MDMin: 74 16:34:44 -1566.628071 0.0016 MDMin: 75 16:34:45 -1566.628072 0.0016 MDMin: 76 16:34:46 -1566.628073 0.0015 MDMin: 77 16:34:46 -1566.628074 0.0015 MDMin: 78 16:34:46 -1566.628075 0.0014 MDMin: 79 16:34:47 -1566.628076 0.0014 MDMin: 80 16:34:48 -1566.628077 0.0013 MDMin: 81 16:34:49 -1566.628078 0.0013 MDMin: 82 16:34:50 -1566.628079 0.0012 MDMin: 83 16:34:51 -1566.628080 0.0012 MDMin: 84 16:34:52 -1566.628080 0.0011 MDMin: 85 16:34:53 -1566.628081 0.0011 MDMin: 86 16:34:53 -1566.628082 0.0011 MDMin: 87 16:34:54 -1566.628083 0.0011 MDMin: 88 16:34:55 -1566.628084 0.0011 MDMin: 89 16:34:56 -1566.628084 0.0011 MDMin: 90 16:34:57 -1566.628085 0.0011 MDMin: 91 16:34:58 -1566.628086 0.0011 MDMin: 92 16:34:59 -1566.628087 0.0011 MDMin: 93 16:34:59 -1566.628087 0.0011 MDMin: 94 16:35:00 -1566.628088 0.0011 MDMin: 95 16:35:01 -1566.628089 0.0011 MDMin: 96 16:35:02 -1566.628089 0.0011 MDMin: 97 16:35:03 -1566.628090 0.0011 MDMin: 98 16:35:04 -1566.628091 0.0011 MDMin: 99 16:35:05 -1566.628092 0.0011 MDMin: 100 16:35:06 -1566.628092 0.0011 MDMin: 101 16:35:06 -1566.628093 0.0011 MDMin: 102 16:35:06 -1566.628093 0.0011 MDMin: 103 16:35:07 -1566.628094 0.0011 MDMin: 104 16:35:07 -1566.628095 0.0011 MDMin: 105 16:35:07 -1566.628096 0.0011 MDMin: 106 16:35:08 -1566.628096 0.0011 MDMin: 107 16:35:09 -1566.628097 0.0010 MDMin: 108 16:35:09 -1566.628097 0.0011 MDMin: 109 16:35:10 -1566.628098 0.0010 MDMin: 110 16:35:11 -1566.628098 0.0010 MDMin: 111 16:35:12 -1566.628099 0.0010 MDMin: 112 16:35:13 -1566.628100 0.0010 MDMin: 113 16:35:14 -1566.628100 0.0010 MDMin: 114 16:35:14 -1566.628101 0.0010 MDMin: 115 16:35:15 -1566.628101 0.0010 MDMin: 116 16:35:16 -1566.628102 0.0010 MDMin: 117 16:35:17 -1566.628102 0.0010 MDMin: 118 16:35:18 -1566.628103 0.0010 Optimization terminated successfully. Current function value: 1566.626012 Iterations: 15 Function evaluations: 30 Formation Energy: 2.659932884228965 Migration Energy: 0.41330466899194107 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:35:22 -2490.837318 1.8691 MDMin: 1 16:35:22 -2491.198430 0.9329 MDMin: 2 16:35:23 -2491.475886 0.3558 MDMin: 3 16:35:24 -2491.561688 0.2395 MDMin: 4 16:35:25 -2491.610228 0.2080 MDMin: 5 16:35:26 -2491.643050 0.2208 MDMin: 6 16:35:26 -2491.663067 0.1313 MDMin: 7 16:35:27 -2491.675226 0.1097 MDMin: 8 16:35:28 -2491.687239 0.0912 MDMin: 9 16:35:28 -2491.695163 0.1081 MDMin: 10 16:35:29 -2491.701230 0.0652 MDMin: 11 16:35:30 -2491.704554 0.0593 MDMin: 12 16:35:31 -2491.708408 0.0503 MDMin: 13 16:35:33 -2491.712783 0.0394 MDMin: 14 16:35:34 -2491.713956 0.0639 MDMin: 15 16:35:34 -2491.716621 0.0283 MDMin: 16 16:35:35 -2491.716899 0.0266 MDMin: 17 16:35:36 -2491.717474 0.0240 MDMin: 18 16:35:37 -2491.718169 0.0295 MDMin: 19 16:35:38 -2491.718374 0.0374 MDMin: 20 16:35:39 -2491.718735 0.0166 MDMin: 21 16:35:39 -2491.718973 0.0199 MDMin: 22 16:35:41 -2491.719082 0.0189 MDMin: 23 16:35:42 -2491.719266 0.0128 MDMin: 24 16:35:42 -2491.719333 0.0121 MDMin: 25 16:35:43 -2491.719420 0.0277 MDMin: 26 16:35:44 -2491.719517 0.0149 MDMin: 27 16:35:45 -2491.719562 0.0119 MDMin: 28 16:35:46 -2491.719581 0.0097 MDMin: 29 16:35:47 -2491.719624 0.0089 MDMin: 30 16:35:48 -2491.719670 0.0087 MDMin: 31 16:35:49 -2491.719695 0.0275 MDMin: 32 16:35:49 -2491.719708 0.0200 MDMin: 33 16:35:50 -2491.719729 0.0098 MDMin: 34 16:35:51 -2491.719743 0.0100 MDMin: 35 16:35:53 -2491.719752 0.0070 MDMin: 36 16:35:53 -2491.719761 0.0061 MDMin: 37 16:35:54 -2491.719772 0.0060 MDMin: 38 16:35:55 -2491.719781 0.0060 MDMin: 39 16:35:55 -2491.719785 0.0048 MDMin: 40 16:35:56 -2491.719790 0.0044 MDMin: 41 16:35:57 -2491.719797 0.0041 MDMin: 42 16:35:58 -2491.719803 0.0047 MDMin: 43 16:35:59 -2491.719805 0.0035 MDMin: 44 16:36:00 -2491.719808 0.0036 MDMin: 45 16:36:01 -2491.719813 0.0219 MDMin: 46 16:36:02 -2491.719816 0.0087 MDMin: 47 16:36:03 -2491.719818 0.0048 MDMin: 48 16:36:04 -2491.719820 0.0043 MDMin: 49 16:36:05 -2491.719823 0.0037 MDMin: 50 16:36:06 -2491.719826 0.0041 MDMin: 51 16:36:07 -2491.719827 0.0028 MDMin: 52 16:36:07 -2491.719828 0.0027 MDMin: 53 16:36:08 -2491.719831 0.0026 MDMin: 54 16:36:09 -2491.719833 0.0034 MDMin: 55 16:36:11 -2491.719834 0.0024 MDMin: 56 16:36:12 -2491.719835 0.0024 MDMin: 57 16:36:13 -2491.719838 0.0022 MDMin: 58 16:36:14 -2491.719839 0.0029 MDMin: 59 16:36:15 -2491.719841 0.0021 MDMin: 60 16:36:15 -2491.719842 0.0020 MDMin: 61 16:36:16 -2491.719843 0.0020 MDMin: 62 16:36:17 -2491.719845 0.0019 MDMin: 63 16:36:18 -2491.719846 0.0018 MDMin: 64 16:36:19 -2491.719846 0.0018 MDMin: 65 16:36:20 -2491.719847 0.0017 MDMin: 66 16:36:21 -2491.719849 0.0016 MDMin: 67 16:36:22 -2491.719851 0.0021 MDMin: 68 16:36:22 -2491.719852 0.0015 MDMin: 69 16:36:23 -2491.719853 0.0015 MDMin: 70 16:36:24 -2491.719853 0.0014 MDMin: 71 16:36:24 -2491.719855 0.0014 MDMin: 72 16:36:25 -2491.719856 0.0013 MDMin: 73 16:36:25 -2491.719857 0.0013 MDMin: 74 16:36:26 -2491.719858 0.0012 MDMin: 75 16:36:27 -2491.719859 0.0013 MDMin: 76 16:36:27 -2491.719860 0.0018 MDMin: 77 16:36:28 -2491.719861 0.0011 MDMin: 78 16:36:29 -2491.719861 0.0011 MDMin: 79 16:36:30 -2491.719862 0.0010 MDMin: 80 16:36:31 -2491.719863 0.0010 MDMin: 81 16:36:32 -2491.719864 0.0010 Optimization terminated successfully. Current function value: 2491.717739 Iterations: 15 Function evaluations: 30 Formation Energy: 2.63990558304522 Migration Energy: 0.40798429183814733 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4215323917812839, 2.6956148653871423] [6, 0.41330466899194107, 2.659932884228965] [7, 0.40798429183814733, 2.63990558304522] [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: [0.4215323917812839, 0.41330466899194107] Fitting Results: (array([0.40200285, 2.44119248]), 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: [0.41330466899194107, 0.40798429183814733] Fitting Results: (array([0.39893546, 3.10374884]), 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: [0.4215323917812839, 0.41330466899194107, 0.40798429183814733] Fitting Results: (array([0.40062775, 2.63350873]), array([3.64940784e-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: [2.6956148653871423, 2.659932884228965] Fitting Results: (array([ 2.61091917, 10.58696144]), 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: [2.659932884228965, 2.63990558304522] Fitting Results: (array([ 2.6058434 , 11.68332827]), 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: [2.6956148653871423, 2.659932884228965, 2.63990558304522] Fitting Results: (array([ 2.60864372, 10.90519725]), array([9.99283036e-07]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3989354614033486, 0.0016922868258751333] Vacancy Formation Energy: [2.6058434015043614, 0.0028003159263807476] 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" 0.3989354614033486 "source-unit" "eV" "source-std-uncert-value" 0.0016922868258751333 } "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" [ "bcc" ] } "host-a" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-c" { "source-value" 2.897539623081684 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" 2.6058434015043614 "source-unit" "eV" "source-std-uncert-value" 0.0028003159263807476 } "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" [ "bcc" ] } "host-a" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-c" { "source-value" 2.897539623081684 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.283987237500271 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.897539623081684 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]