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_MendelevKramerHao_2012_NiZr__MO_149104665840_005 hcp [3.2202993794105628, 5.215205960921467] 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 10:34:27 -1606.914014 1.0088 MDMin: 1 10:34:28 -1607.007786 0.8883 MDMin: 2 10:34:29 -1607.209849 0.5480 MDMin: 3 10:34:29 -1607.362900 0.1709 MDMin: 4 10:34:30 -1607.426236 0.0700 MDMin: 5 10:34:31 -1607.441620 0.1592 MDMin: 6 10:34:32 -1607.446246 0.0544 MDMin: 7 10:34:32 -1607.448818 0.0587 MDMin: 8 10:34:33 -1607.450771 0.0653 MDMin: 9 10:34:34 -1607.452029 0.0949 MDMin: 10 10:34:35 -1607.452667 0.0396 MDMin: 11 10:34:36 -1607.453288 0.0374 MDMin: 12 10:34:37 -1607.453979 0.0679 MDMin: 13 10:34:38 -1607.454548 0.0880 MDMin: 14 10:34:39 -1607.454891 0.0506 MDMin: 15 10:34:40 -1607.455183 0.0242 MDMin: 16 10:34:41 -1607.455553 0.0222 MDMin: 17 10:34:42 -1607.455977 0.0357 MDMin: 18 10:34:42 -1607.456376 0.0583 MDMin: 19 10:34:43 -1607.456619 0.0535 MDMin: 20 10:34:44 -1607.456763 0.0125 MDMin: 21 10:34:45 -1607.456961 0.0125 MDMin: 22 10:34:45 -1607.457208 0.0157 MDMin: 23 10:34:46 -1607.457487 0.0366 MDMin: 24 10:34:47 -1607.457715 0.0726 MDMin: 25 10:34:47 -1607.457804 0.0213 MDMin: 26 10:34:48 -1607.457896 0.0093 MDMin: 27 10:34:49 -1607.458018 0.0118 MDMin: 28 10:34:49 -1607.458163 0.0184 MDMin: 29 10:34:50 -1607.458302 0.0379 MDMin: 30 10:34:51 -1607.458378 0.0320 MDMin: 31 10:34:51 -1607.458413 0.0028 MDMin: 32 10:34:52 -1607.458474 0.0027 MDMin: 33 10:34:53 -1607.458554 0.0027 MDMin: 34 10:34:53 -1607.458652 0.0052 MDMin: 35 10:34:54 -1607.458755 0.0145 MDMin: 36 10:34:55 -1607.458842 0.0464 MDMin: 37 10:34:56 -1607.458862 0.0054 MDMin: 38 10:34:57 -1607.458894 0.0036 MDMin: 39 10:34:58 -1607.458935 0.0057 MDMin: 40 10:34:58 -1607.458980 0.0114 MDMin: 41 10:34:59 -1607.459019 0.0239 MDMin: 42 10:34:59 -1607.459035 0.0079 MDMin: 43 10:35:00 -1607.459049 0.0045 MDMin: 44 10:35:01 -1607.459071 0.0049 MDMin: 45 10:35:01 -1607.459094 0.0089 MDMin: 46 10:35:02 -1607.459119 0.0170 MDMin: 47 10:35:03 -1607.459133 0.0147 MDMin: 48 10:35:03 -1607.459140 0.0015 MDMin: 49 10:35:04 -1607.459150 0.0015 MDMin: 50 10:35:05 -1607.459166 0.0016 MDMin: 51 10:35:06 -1607.459182 0.0019 MDMin: 52 10:35:06 -1607.459200 0.0057 MDMin: 53 10:35:07 -1607.459215 0.0156 MDMin: 54 10:35:08 -1607.459219 0.0040 MDMin: 55 10:35:08 -1607.459225 0.0017 MDMin: 56 10:35:09 -1607.459231 0.0017 MDMin: 57 10:35:10 -1607.459239 0.0033 MDMin: 58 10:35:10 -1607.459246 0.0085 MDMin: 59 10:35:11 -1607.459251 0.0098 MDMin: 60 10:35:12 -1607.459253 0.0013 MDMin: 61 10:35:13 -1607.459255 0.0012 MDMin: 62 10:35:13 -1607.459259 0.0015 MDMin: 63 10:35:14 -1607.459264 0.0016 MDMin: 64 10:35:15 -1607.459269 0.0022 MDMin: 65 10:35:15 -1607.459274 0.0074 MDMin: 66 10:35:16 -1607.459277 0.0076 MDMin: 67 10:35:16 -1607.459278 0.0013 MDMin: 68 10:35:17 -1607.459279 0.0013 MDMin: 69 10:35:18 -1607.459281 0.0014 MDMin: 70 10:35:19 -1607.459282 0.0026 MDMin: 71 10:35:20 -1607.459285 0.0040 MDMin: 72 10:35:20 -1607.459286 0.0034 MDMin: 73 10:35:21 -1607.459287 0.0013 MDMin: 74 10:35:21 -1607.459287 0.0013 MDMin: 75 10:35:22 -1607.459288 0.0014 MDMin: 76 10:35:23 -1607.459289 0.0016 MDMin: 77 10:35:24 -1607.459291 0.0021 MDMin: 78 10:35:25 -1607.459291 0.0022 MDMin: 79 10:35:26 -1607.459292 0.0014 MDMin: 80 10:35:27 -1607.459292 0.0013 MDMin: 81 10:35:27 -1607.459293 0.0013 MDMin: 82 10:35:28 -1607.459293 0.0013 MDMin: 83 10:35:29 -1607.459294 0.0013 MDMin: 84 10:35:29 -1607.459294 0.0013 MDMin: 85 10:35:30 -1607.459295 0.0013 MDMin: 86 10:35:31 -1607.459294 0.0013 MDMin: 87 10:35:32 -1607.459295 0.0013 MDMin: 88 10:35:33 -1607.459295 0.0013 MDMin: 89 10:35:34 -1607.459295 0.0013 MDMin: 90 10:35:34 -1607.459295 0.0013 MDMin: 91 10:35:35 -1607.459296 0.0008 Optimization terminated successfully. Current function value: 1607.456109 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2699064351841116 Migration Energy: 1.1211920806622402 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:38 -2784.319998 1.0095 MDMin: 1 10:35:38 -2784.413860 0.8889 MDMin: 2 10:35:39 -2784.616134 0.5484 MDMin: 3 10:35:39 -2784.769283 0.1710 MDMin: 4 10:35:40 -2784.831568 0.0688 MDMin: 5 10:35:41 -2784.845615 0.1524 MDMin: 6 10:35:42 -2784.850029 0.0492 MDMin: 7 10:35:43 -2784.852742 0.0448 MDMin: 8 10:35:43 -2784.854893 0.0671 MDMin: 9 10:35:44 -2784.856456 0.1121 MDMin: 10 10:35:44 -2784.857173 0.0526 MDMin: 11 10:35:45 -2784.857763 0.0382 MDMin: 12 10:35:46 -2784.858439 0.0595 MDMin: 13 10:35:47 -2784.859074 0.0805 MDMin: 14 10:35:48 -2784.859504 0.0708 MDMin: 15 10:35:48 -2784.859783 0.0259 MDMin: 16 10:35:49 -2784.860135 0.0192 MDMin: 17 10:35:50 -2784.860556 0.0289 MDMin: 18 10:35:51 -2784.860995 0.0499 MDMin: 19 10:35:52 -2784.861304 0.0701 MDMin: 20 10:35:52 -2784.861448 0.0121 MDMin: 21 10:35:53 -2784.861630 0.0105 MDMin: 22 10:35:54 -2784.861880 0.0126 MDMin: 23 10:35:55 -2784.862156 0.0291 MDMin: 24 10:35:56 -2784.862420 0.0679 MDMin: 25 10:35:56 -2784.862534 0.0473 MDMin: 26 10:35:57 -2784.862594 0.0048 MDMin: 27 10:35:58 -2784.862692 0.0036 MDMin: 28 10:35:59 -2784.862828 0.0048 MDMin: 29 10:36:00 -2784.862986 0.0085 MDMin: 30 10:36:00 -2784.863160 0.0268 MDMin: 31 10:36:01 -2784.863290 0.0656 MDMin: 32 10:36:02 -2784.863317 0.0172 MDMin: 33 10:36:03 -2784.863375 0.0140 MDMin: 34 10:36:04 -2784.863438 0.0145 MDMin: 35 10:36:04 -2784.863504 0.0199 MDMin: 36 10:36:05 -2784.863561 0.0231 MDMin: 37 10:36:06 -2784.863605 0.0178 MDMin: 38 10:36:07 -2784.863643 0.0118 MDMin: 39 10:36:08 -2784.863686 0.0123 MDMin: 40 10:36:09 -2784.863733 0.0156 MDMin: 41 10:36:09 -2784.863778 0.0217 MDMin: 42 10:36:10 -2784.863812 0.0191 MDMin: 43 10:36:11 -2784.863838 0.0113 MDMin: 44 10:36:12 -2784.863866 0.0089 MDMin: 45 10:36:12 -2784.863897 0.0111 MDMin: 46 10:36:13 -2784.863928 0.0145 MDMin: 47 10:36:14 -2784.863951 0.0151 MDMin: 48 10:36:15 -2784.863968 0.0079 MDMin: 49 10:36:16 -2784.863987 0.0070 MDMin: 50 10:36:16 -2784.864010 0.0086 MDMin: 51 10:36:17 -2784.864033 0.0136 MDMin: 52 10:36:18 -2784.864053 0.0148 MDMin: 53 10:36:19 -2784.864065 0.0073 MDMin: 54 10:36:20 -2784.864079 0.0049 MDMin: 55 10:36:21 -2784.864096 0.0062 MDMin: 56 10:36:22 -2784.864114 0.0094 MDMin: 57 10:36:22 -2784.864131 0.0132 MDMin: 58 10:36:23 -2784.864141 0.0072 MDMin: 59 10:36:24 -2784.864150 0.0042 MDMin: 60 10:36:24 -2784.864162 0.0044 MDMin: 61 10:36:25 -2784.864175 0.0065 MDMin: 62 10:36:26 -2784.864189 0.0102 MDMin: 63 10:36:27 -2784.864198 0.0086 MDMin: 64 10:36:28 -2784.864205 0.0037 MDMin: 65 10:36:28 -2784.864212 0.0030 MDMin: 66 10:36:29 -2784.864222 0.0041 MDMin: 67 10:36:30 -2784.864231 0.0068 MDMin: 68 10:36:31 -2784.864241 0.0093 MDMin: 69 10:36:32 -2784.864245 0.0040 MDMin: 70 10:36:33 -2784.864251 0.0025 MDMin: 71 10:36:33 -2784.864256 0.0029 MDMin: 72 10:36:34 -2784.864264 0.0044 MDMin: 73 10:36:34 -2784.864270 0.0072 MDMin: 74 10:36:35 -2784.864276 0.0056 MDMin: 75 10:36:36 -2784.864278 0.0027 MDMin: 76 10:36:37 -2784.864283 0.0021 MDMin: 77 10:36:37 -2784.864287 0.0029 MDMin: 78 10:36:38 -2784.864292 0.0044 MDMin: 79 10:36:39 -2784.864296 0.0059 MDMin: 80 10:36:40 -2784.864299 0.0031 MDMin: 81 10:36:40 -2784.864301 0.0020 MDMin: 82 10:36:41 -2784.864304 0.0020 MDMin: 83 10:36:42 -2784.864307 0.0029 MDMin: 84 10:36:42 -2784.864311 0.0041 MDMin: 85 10:36:43 -2784.864313 0.0040 MDMin: 86 10:36:43 -2784.864315 0.0020 MDMin: 87 10:36:44 -2784.864317 0.0016 MDMin: 88 10:36:45 -2784.864319 0.0018 MDMin: 89 10:36:45 -2784.864321 0.0025 MDMin: 90 10:36:46 -2784.864324 0.0033 MDMin: 91 10:36:47 -2784.864325 0.0028 MDMin: 92 10:36:48 -2784.864327 0.0017 MDMin: 93 10:36:48 -2784.864328 0.0014 MDMin: 94 10:36:49 -2784.864329 0.0015 MDMin: 95 10:36:50 -2784.864331 0.0019 MDMin: 96 10:36:51 -2784.864332 0.0022 MDMin: 97 10:36:52 -2784.864333 0.0020 MDMin: 98 10:36:52 -2784.864334 0.0014 MDMin: 99 10:36:53 -2784.864335 0.0013 MDMin: 100 10:36:54 -2784.864336 0.0013 MDMin: 101 10:36:55 -2784.864337 0.0017 MDMin: 102 10:36:55 -2784.864337 0.0025 MDMin: 103 10:36:56 -2784.864338 0.0024 MDMin: 104 10:36:56 -2784.864338 0.0015 MDMin: 105 10:36:57 -2784.864339 0.0012 MDMin: 106 10:36:58 -2784.864339 0.0013 MDMin: 107 10:36:58 -2784.864340 0.0013 MDMin: 108 10:36:59 -2784.864340 0.0013 MDMin: 109 10:37:00 -2784.864341 0.0013 MDMin: 110 10:37:00 -2784.864341 0.0013 MDMin: 111 10:37:01 -2784.864341 0.0013 MDMin: 112 10:37:02 -2784.864341 0.0013 MDMin: 113 10:37:02 -2784.864342 0.0013 MDMin: 114 10:37:03 -2784.864341 0.0013 MDMin: 115 10:37:04 -2784.864342 0.0013 MDMin: 116 10:37:05 -2784.864342 0.0013 MDMin: 117 10:37:05 -2784.864342 0.0013 MDMin: 118 10:37:06 -2784.864342 0.0013 MDMin: 119 10:37:06 -2784.864342 0.0013 MDMin: 120 10:37:06 -2784.864342 0.0013 MDMin: 121 10:37:06 -2784.864342 0.0013 MDMin: 122 10:37:07 -2784.864342 0.0012 MDMin: 123 10:37:07 -2784.864342 0.0012 MDMin: 124 10:37:08 -2784.864342 0.0012 MDMin: 125 10:37:08 -2784.864342 0.0012 MDMin: 126 10:37:09 -2784.864342 0.0012 MDMin: 127 10:37:10 -2784.864342 0.0012 MDMin: 128 10:37:10 -2784.864341 0.0012 MDMin: 129 10:37:11 -2784.864342 0.0012 MDMin: 130 10:37:12 -2784.864341 0.0012 MDMin: 131 10:37:13 -2784.864342 0.0012 MDMin: 132 10:37:14 -2784.864341 0.0012 MDMin: 133 10:37:15 -2784.864341 0.0008 Optimization terminated successfully. Current function value: 2784.861175 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2694067872698724 Migration Energy: 1.1230186587695243 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:37:19 -4427.513368 1.0096 MDMin: 1 10:37:20 -4427.607254 0.8890 MDMin: 2 10:37:21 -4427.809587 0.5485 MDMin: 3 10:37:22 -4427.962778 0.1709 MDMin: 4 10:37:23 -4428.024858 0.0687 MDMin: 5 10:37:24 -4428.038242 0.1536 MDMin: 6 10:37:25 -4428.042294 0.0462 MDMin: 7 10:37:26 -4428.044980 0.0289 MDMin: 8 10:37:27 -4428.047088 0.0593 MDMin: 9 10:37:28 -4428.048816 0.0961 MDMin: 10 10:37:29 -4428.049774 0.0772 MDMin: 11 10:37:29 -4428.050250 0.0400 MDMin: 12 10:37:30 -4428.050857 0.0451 MDMin: 13 10:37:31 -4428.051508 0.0566 MDMin: 14 10:37:32 -4428.052062 0.0760 MDMin: 15 10:37:32 -4428.052388 0.0418 MDMin: 16 10:37:33 -4428.052695 0.0224 MDMin: 17 10:37:34 -4428.053060 0.0262 MDMin: 18 10:37:35 -4428.053472 0.0378 MDMin: 19 10:37:35 -4428.053834 0.0632 MDMin: 20 10:37:36 -4428.054049 0.0431 MDMin: 21 10:37:37 -4428.054202 0.0183 MDMin: 22 10:37:38 -4428.054406 0.0153 MDMin: 23 10:37:39 -4428.054642 0.0247 MDMin: 24 10:37:39 -4428.054894 0.0465 MDMin: 25 10:37:40 -4428.055066 0.0637 MDMin: 26 10:37:40 -4428.055145 0.0081 MDMin: 27 10:37:41 -4428.055251 0.0068 MDMin: 28 10:37:42 -4428.055394 0.0089 MDMin: 29 10:37:42 -4428.055555 0.0230 MDMin: 30 10:37:43 -4428.055700 0.0535 MDMin: 31 10:37:44 -4428.055754 0.0186 MDMin: 32 10:37:44 -4428.055803 0.0072 MDMin: 33 10:37:45 -4428.055876 0.0079 MDMin: 34 10:37:46 -4428.055965 0.0131 MDMin: 35 10:37:47 -4428.056064 0.0288 MDMin: 36 10:37:48 -4428.056132 0.0424 MDMin: 37 10:37:49 -4428.056158 0.0019 MDMin: 38 10:37:50 -4428.056200 0.0020 MDMin: 39 10:37:51 -4428.056261 0.0022 MDMin: 40 10:37:51 -4428.056333 0.0049 MDMin: 41 10:37:52 -4428.056416 0.0145 MDMin: 42 10:37:53 -4428.056489 0.0472 MDMin: 43 10:37:53 -4428.056510 0.0066 MDMin: 44 10:37:54 -4428.056534 0.0032 MDMin: 45 10:37:54 -4428.056565 0.0039 MDMin: 46 10:37:55 -4428.056607 0.0069 MDMin: 47 10:37:55 -4428.056652 0.0174 MDMin: 48 10:37:56 -4428.056688 0.0323 MDMin: 49 10:37:57 -4428.056700 0.0012 MDMin: 50 10:37:57 -4428.056717 0.0017 MDMin: 51 10:37:58 -4428.056745 0.0016 MDMin: 52 10:37:59 -4428.056775 0.0022 MDMin: 53 10:38:00 -4428.056813 0.0065 MDMin: 54 10:38:01 -4428.056846 0.0194 MDMin: 55 10:38:01 -4428.056861 0.0114 MDMin: 56 10:38:02 -4428.056868 0.0026 MDMin: 57 10:38:03 -4428.056879 0.0017 MDMin: 58 10:38:04 -4428.056895 0.0022 MDMin: 59 10:38:04 -4428.056914 0.0046 MDMin: 60 10:38:05 -4428.056936 0.0106 MDMin: 61 10:38:06 -4428.056952 0.0165 MDMin: 62 10:38:07 -4428.056958 0.0030 MDMin: 63 10:38:07 -4428.056966 0.0025 MDMin: 64 10:38:08 -4428.056978 0.0041 MDMin: 65 10:38:09 -4428.056991 0.0081 MDMin: 66 10:38:09 -4428.057003 0.0144 MDMin: 67 10:38:10 -4428.057009 0.0040 MDMin: 68 10:38:11 -4428.057014 0.0022 MDMin: 69 10:38:11 -4428.057022 0.0024 MDMin: 70 10:38:12 -4428.057031 0.0038 MDMin: 71 10:38:12 -4428.057042 0.0077 MDMin: 72 10:38:13 -4428.057049 0.0096 MDMin: 73 10:38:14 -4428.057053 0.0022 MDMin: 74 10:38:14 -4428.057057 0.0014 MDMin: 75 10:38:15 -4428.057064 0.0019 MDMin: 76 10:38:16 -4428.057071 0.0033 MDMin: 77 10:38:17 -4428.057080 0.0069 MDMin: 78 10:38:17 -4428.057086 0.0087 MDMin: 79 10:38:18 -4428.057089 0.0015 MDMin: 80 10:38:18 -4428.057092 0.0015 MDMin: 81 10:38:19 -4428.057097 0.0014 MDMin: 82 10:38:20 -4428.057102 0.0019 MDMin: 83 10:38:21 -4428.057109 0.0056 MDMin: 84 10:38:22 -4428.057113 0.0110 MDMin: 85 10:38:23 -4428.057115 0.0014 MDMin: 86 10:38:24 -4428.057117 0.0014 MDMin: 87 10:38:24 -4428.057120 0.0014 MDMin: 88 10:38:26 -4428.057123 0.0025 MDMin: 89 10:38:27 -4428.057128 0.0064 MDMin: 90 10:38:28 -4428.057130 0.0081 MDMin: 91 10:38:29 -4428.057132 0.0010 MDMin: 92 10:38:29 -4428.057133 0.0014 MDMin: 93 10:38:30 -4428.057135 0.0014 MDMin: 94 10:38:31 -4428.057138 0.0016 MDMin: 95 10:38:32 -4428.057141 0.0038 MDMin: 96 10:38:32 -4428.057143 0.0072 MDMin: 97 10:38:33 -4428.057145 0.0017 MDMin: 98 10:38:34 -4428.057145 0.0013 MDMin: 99 10:38:34 -4428.057147 0.0013 MDMin: 100 10:38:35 -4428.057148 0.0015 MDMin: 101 10:38:36 -4428.057150 0.0020 MDMin: 102 10:38:36 -4428.057151 0.0031 MDMin: 103 10:38:37 -4428.057153 0.0027 MDMin: 104 10:38:38 -4428.057153 0.0013 MDMin: 105 10:38:39 -4428.057154 0.0013 MDMin: 106 10:38:39 -4428.057155 0.0014 MDMin: 107 10:38:40 -4428.057156 0.0014 MDMin: 108 10:38:41 -4428.057157 0.0016 MDMin: 109 10:38:41 -4428.057158 0.0016 MDMin: 110 10:38:42 -4428.057159 0.0013 MDMin: 111 10:38:43 -4428.057160 0.0014 MDMin: 112 10:38:43 -4428.057160 0.0017 MDMin: 113 10:38:44 -4428.057161 0.0022 MDMin: 114 10:38:45 -4428.057161 0.0021 MDMin: 115 10:38:45 -4428.057161 0.0017 MDMin: 116 10:38:46 -4428.057162 0.0014 MDMin: 117 10:38:46 -4428.057162 0.0013 MDMin: 118 10:38:47 -4428.057162 0.0013 MDMin: 119 10:38:47 -4428.057163 0.0013 MDMin: 120 10:38:48 -4428.057163 0.0013 MDMin: 121 10:38:48 -4428.057163 0.0013 MDMin: 122 10:38:49 -4428.057163 0.0013 MDMin: 123 10:38:50 -4428.057164 0.0013 MDMin: 124 10:38:51 -4428.057164 0.0013 MDMin: 125 10:38:51 -4428.057164 0.0013 MDMin: 126 10:38:52 -4428.057164 0.0013 MDMin: 127 10:38:53 -4428.057164 0.0013 MDMin: 128 10:38:53 -4428.057164 0.0013 MDMin: 129 10:38:54 -4428.057164 0.0013 MDMin: 130 10:38:55 -4428.057164 0.0013 MDMin: 131 10:38:56 -4428.057164 0.0013 MDMin: 132 10:38:57 -4428.057165 0.0013 MDMin: 133 10:38:57 -4428.057164 0.0013 MDMin: 134 10:38:58 -4428.057165 0.0013 MDMin: 135 10:38:59 -4428.057164 0.0013 MDMin: 136 10:38:59 -4428.057164 0.0013 MDMin: 137 10:39:00 -4428.057164 0.0012 MDMin: 138 10:39:00 -4428.057164 0.0012 MDMin: 139 10:39:01 -4428.057164 0.0012 MDMin: 140 10:39:02 -4428.057164 0.0012 MDMin: 141 10:39:02 -4428.057164 0.0012 MDMin: 142 10:39:03 -4428.057164 0.0012 MDMin: 143 10:39:04 -4428.057164 0.0012 MDMin: 144 10:39:04 -4428.057164 0.0012 MDMin: 145 10:39:05 -4428.057163 0.0012 MDMin: 146 10:39:06 -4428.057164 0.0012 MDMin: 147 10:39:07 -4428.057163 0.0012 MDMin: 148 10:39:08 -4428.057163 0.0012 MDMin: 149 10:39:09 -4428.057163 0.0012 MDMin: 150 10:39:10 -4428.057163 0.0012 MDMin: 151 10:39:11 -4428.057163 0.0012 MDMin: 152 10:39:12 -4428.057163 0.0012 MDMin: 153 10:39:12 -4428.057162 0.0012 MDMin: 154 10:39:13 -4428.057162 0.0012 MDMin: 155 10:39:14 -4428.057162 0.0012 MDMin: 156 10:39:15 -4428.057162 0.0012 MDMin: 157 10:39:15 -4428.057162 0.0012 MDMin: 158 10:39:16 -4428.057162 0.0012 MDMin: 159 10:39:17 -4428.057161 0.0012 MDMin: 160 10:39:17 -4428.057162 0.0011 MDMin: 161 10:39:18 -4428.057161 0.0011 MDMin: 162 10:39:18 -4428.057161 0.0011 MDMin: 163 10:39:19 -4428.057161 0.0011 MDMin: 164 10:39:20 -4428.057161 0.0011 MDMin: 165 10:39:20 -4428.057160 0.0011 MDMin: 166 10:39:21 -4428.057161 0.0011 MDMin: 167 10:39:22 -4428.057160 0.0011 MDMin: 168 10:39:22 -4428.057160 0.0011 MDMin: 169 10:39:23 -4428.057160 0.0011 MDMin: 170 10:39:24 -4428.057160 0.0011 MDMin: 171 10:39:24 -4428.057160 0.0011 MDMin: 172 10:39:25 -4428.057160 0.0011 MDMin: 173 10:39:26 -4428.057159 0.0011 MDMin: 174 10:39:26 -4428.057159 0.0011 MDMin: 175 10:39:27 -4428.057159 0.0011 MDMin: 176 10:39:27 -4428.057159 0.0011 MDMin: 177 10:39:28 -4428.057159 0.0011 MDMin: 178 10:39:29 -4428.057159 0.0011 MDMin: 179 10:39:30 -4428.057158 0.0011 MDMin: 180 10:39:31 -4428.057158 0.0009 Optimization terminated successfully. Current function value: 4428.054009 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2692040652691503 Migration Energy: 1.123924236950188 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1211920806622402, 2.2699064351841116] [6, 1.1230186587695243, 2.2694067872698724] [7, 1.123924236950188, 2.2692040652691503] [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: [1.1211920806622402, 1.1230186587695243] Fitting Results: (array([ 1.12552769, -0.54195175]), 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: [1.1230186587695243, 1.123924236950188] Fitting Results: (array([ 1.12546443, -0.52828721]), 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: [1.1211920806622402, 1.1230186587695243, 1.123924236950188] Fitting Results: (array([ 1.12549933, -0.53798542]), array([1.55226633e-10]), 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: [2.2699064351841116, 2.2694067872698724] Fitting Results: (array([2.26872046, 0.14824718]), 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: [2.2694067872698724, 2.2692040652691503] Fitting Results: (array([2.26885928, 0.11826195]), 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: [2.2699064351841116, 2.2694067872698724, 2.2692040652691503] Fitting Results: (array([2.26878269, 0.13954355]), array([7.47466308e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1254644329110024, 3.490164463371137e-05] Vacancy Formation Energy: [2.268859278244301, 7.658762180628997e-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" 1.1254644329110024 "source-unit" "eV" "source-std-uncert-value" 3.490164463371137e-05 } "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" 3.2202993794105628 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993794105623 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205960921467 "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" 2.268859278244301 "source-unit" "eV" "source-std-uncert-value" 7.658762180628997e-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" 3.2202993794105628 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993794105623 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205960921467 "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" -12.93853178725094 "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" 3.2202993794105628 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202993794105623 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215205960921467 "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" ] } } ]