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_MendelevSunZhang_2019_CuZr__MO_609260676108_000 hcp [3.2202993636700463, 5.215205967575602] 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 10:34:29 -1606.914014 1.0088 MDMin: 1 10:34:30 -1607.007786 0.8883 MDMin: 2 10:34:32 -1607.209849 0.5480 MDMin: 3 10:34:32 -1607.362900 0.1709 MDMin: 4 10:34:33 -1607.426236 0.0700 MDMin: 5 10:34:33 -1607.441620 0.1592 MDMin: 6 10:34:34 -1607.446246 0.0544 MDMin: 7 10:34:35 -1607.448818 0.0587 MDMin: 8 10:34:35 -1607.450771 0.0653 MDMin: 9 10:34:36 -1607.452029 0.0949 MDMin: 10 10:34:37 -1607.452667 0.0396 MDMin: 11 10:34:37 -1607.453288 0.0374 MDMin: 12 10:34:38 -1607.453979 0.0679 MDMin: 13 10:34:39 -1607.454548 0.0880 MDMin: 14 10:34:40 -1607.454891 0.0506 MDMin: 15 10:34:40 -1607.455183 0.0242 MDMin: 16 10:34:40 -1607.455553 0.0222 MDMin: 17 10:34:41 -1607.455977 0.0357 MDMin: 18 10:34:41 -1607.456376 0.0583 MDMin: 19 10:34:43 -1607.456619 0.0535 MDMin: 20 10:34:43 -1607.456763 0.0126 MDMin: 21 10:34:44 -1607.456961 0.0125 MDMin: 22 10:34:44 -1607.457208 0.0157 MDMin: 23 10:34:46 -1607.457487 0.0366 MDMin: 24 10:34:46 -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 0.0319 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 10:34:54 -1607.458652 0.0052 MDMin: 35 10:34:54 -1607.458755 0.0145 MDMin: 36 10:34:56 -1607.458842 0.0461 MDMin: 37 10:34:57 -1607.458862 0.0055 MDMin: 38 10:34:58 -1607.458894 0.0037 MDMin: 39 10:34:59 -1607.458935 0.0058 MDMin: 40 10:35:00 -1607.458980 0.0117 MDMin: 41 10:35:01 -1607.459018 0.0239 MDMin: 42 10:35:02 -1607.459034 0.0074 MDMin: 43 10:35:03 -1607.459048 0.0044 MDMin: 44 10:35:04 -1607.459070 0.0049 MDMin: 45 10:35:06 -1607.459094 0.0093 MDMin: 46 10:35:07 -1607.459119 0.0176 MDMin: 47 10:35:08 -1607.459132 0.0139 MDMin: 48 10:35:09 -1607.459140 0.0016 MDMin: 49 10:35:10 -1607.459150 0.0015 MDMin: 50 10:35:11 -1607.459166 0.0016 MDMin: 51 10:35:12 -1607.459182 0.0025 MDMin: 52 10:35:13 -1607.459200 0.0064 MDMin: 53 10:35:14 -1607.459213 0.0147 MDMin: 54 10:35:15 -1607.459217 0.0043 MDMin: 55 10:35:16 -1607.459223 0.0025 MDMin: 56 10:35:18 -1607.459229 0.0035 MDMin: 57 10:35:19 -1607.459236 0.0069 MDMin: 58 10:35:21 -1607.459242 0.0103 MDMin: 59 10:35:22 -1607.459245 0.0025 MDMin: 60 10:35:23 -1607.459248 0.0017 MDMin: 61 10:35:24 -1607.459253 0.0019 MDMin: 62 10:35:25 -1607.459257 0.0032 MDMin: 63 10:35:26 -1607.459263 0.0057 MDMin: 64 10:35:27 -1607.459265 0.0054 MDMin: 65 10:35:27 -1607.459268 0.0012 MDMin: 66 10:35:28 -1607.459269 0.0015 MDMin: 67 10:35:30 -1607.459272 0.0014 MDMin: 68 10:35:31 -1607.459275 0.0023 MDMin: 69 10:35:32 -1607.459278 0.0041 MDMin: 70 10:35:32 -1607.459280 0.0037 MDMin: 71 10:35:34 -1607.459282 0.0012 MDMin: 72 10:35:34 -1607.459282 0.0013 MDMin: 73 10:35:35 -1607.459284 0.0014 MDMin: 74 10:35:36 -1607.459285 0.0015 MDMin: 75 10:35:37 -1607.459287 0.0022 MDMin: 76 10:35:38 -1607.459289 0.0025 MDMin: 77 10:35:39 -1607.459289 0.0015 MDMin: 78 10:35:40 -1607.459290 0.0013 MDMin: 79 10:35:42 -1607.459291 0.0013 MDMin: 80 10:35:43 -1607.459291 0.0014 MDMin: 81 10:35:43 -1607.459292 0.0014 MDMin: 82 10:35:45 -1607.459293 0.0014 MDMin: 83 10:35:46 -1607.459293 0.0013 MDMin: 84 10:35:47 -1607.459294 0.0013 MDMin: 85 10:35:47 -1607.459294 0.0013 MDMin: 86 10:35:48 -1607.459294 0.0013 MDMin: 87 10:35:49 -1607.459294 0.0013 MDMin: 88 10:35:50 -1607.459295 0.0013 MDMin: 89 10:35:51 -1607.459295 0.0012 MDMin: 90 10:35:52 -1607.459295 0.0012 MDMin: 91 10:35:53 -1607.459295 0.0012 MDMin: 92 10:35:54 -1607.459295 0.0012 MDMin: 93 10:35:55 -1607.459295 0.0012 MDMin: 94 10:35:56 -1607.459295 0.0012 MDMin: 95 10:35:57 -1607.459295 0.0012 MDMin: 96 10:35:59 -1607.459295 0.0012 MDMin: 97 10:36:00 -1607.459295 0.0012 MDMin: 98 10:36:01 -1607.459295 0.0012 MDMin: 99 10:36:01 -1607.459295 0.0012 MDMin: 100 10:36:03 -1607.459295 0.0012 MDMin: 101 10:36:04 -1607.459295 0.0012 MDMin: 102 10:36:04 -1607.459295 0.0012 MDMin: 103 10:36:05 -1607.459295 0.0012 MDMin: 104 10:36:06 -1607.459295 0.0012 MDMin: 105 10:36:06 -1607.459294 0.0011 MDMin: 106 10:36:08 -1607.459295 0.0011 MDMin: 107 10:36:08 -1607.459294 0.0011 MDMin: 108 10:36:10 -1607.459294 0.0011 MDMin: 109 10:36:10 -1607.459294 0.0011 MDMin: 110 10:36:12 -1607.459294 0.0009 Optimization terminated successfully. Current function value: 1607.456114 Iterations: 15 Function evaluations: 30 Formation Energy: 2.269906430062292 Migration Energy: 1.1211872710750868 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:36:14 -2784.319998 1.0095 MDMin: 1 10:36:15 -2784.413860 0.8889 MDMin: 2 10:36:15 -2784.616134 0.5484 MDMin: 3 10:36:16 -2784.769283 0.1710 MDMin: 4 10:36:18 -2784.831568 0.0688 MDMin: 5 10:36:19 -2784.845615 0.1524 MDMin: 6 10:36:20 -2784.850029 0.0492 MDMin: 7 10:36:21 -2784.852742 0.0448 MDMin: 8 10:36:22 -2784.854893 0.0671 MDMin: 9 10:36:23 -2784.856456 0.1121 MDMin: 10 10:36:24 -2784.857173 0.0526 MDMin: 11 10:36:25 -2784.857763 0.0382 MDMin: 12 10:36:26 -2784.858439 0.0595 MDMin: 13 10:36:28 -2784.859074 0.0805 MDMin: 14 10:36:29 -2784.859504 0.0708 MDMin: 15 10:36:30 -2784.859783 0.0259 MDMin: 16 10:36:31 -2784.860135 0.0192 MDMin: 17 10:36:32 -2784.860556 0.0289 MDMin: 18 10:36:34 -2784.860995 0.0499 MDMin: 19 10:36:35 -2784.861304 0.0701 MDMin: 20 10:36:36 -2784.861448 0.0121 MDMin: 21 10:36:37 -2784.861630 0.0105 MDMin: 22 10:36:38 -2784.861880 0.0126 MDMin: 23 10:36:39 -2784.862156 0.0291 MDMin: 24 10:36:40 -2784.862420 0.0679 MDMin: 25 10:36:41 -2784.862534 0.0473 MDMin: 26 10:36:43 -2784.862594 0.0048 MDMin: 27 10:36:43 -2784.862692 0.0036 MDMin: 28 10:36:45 -2784.862828 0.0048 MDMin: 29 10:36:46 -2784.862986 0.0085 MDMin: 30 10:36:47 -2784.863160 0.0268 MDMin: 31 10:36:48 -2784.863290 0.0658 MDMin: 32 10:36:49 -2784.863317 0.0173 MDMin: 33 10:36:50 -2784.863375 0.0141 MDMin: 34 10:36:51 -2784.863437 0.0146 MDMin: 35 10:36:52 -2784.863503 0.0199 MDMin: 36 10:36:53 -2784.863561 0.0231 MDMin: 37 10:36:54 -2784.863604 0.0179 MDMin: 38 10:36:56 -2784.863643 0.0119 MDMin: 39 10:36:57 -2784.863686 0.0123 MDMin: 40 10:36:58 -2784.863733 0.0156 MDMin: 41 10:36:59 -2784.863778 0.0217 MDMin: 42 10:37:00 -2784.863811 0.0191 MDMin: 43 10:37:01 -2784.863837 0.0113 MDMin: 44 10:37:02 -2784.863865 0.0089 MDMin: 45 10:37:02 -2784.863897 0.0111 MDMin: 46 10:37:03 -2784.863927 0.0143 MDMin: 47 10:37:05 -2784.863951 0.0150 MDMin: 48 10:37:06 -2784.863967 0.0079 MDMin: 49 10:37:07 -2784.863986 0.0070 MDMin: 50 10:37:08 -2784.864009 0.0086 MDMin: 51 10:37:09 -2784.864033 0.0135 MDMin: 52 10:37:10 -2784.864052 0.0146 MDMin: 53 10:37:11 -2784.864065 0.0073 MDMin: 54 10:37:11 -2784.864079 0.0049 MDMin: 55 10:37:12 -2784.864095 0.0063 MDMin: 56 10:37:13 -2784.864114 0.0094 MDMin: 57 10:37:14 -2784.864130 0.0130 MDMin: 58 10:37:15 -2784.864141 0.0072 MDMin: 59 10:37:16 -2784.864150 0.0043 MDMin: 60 10:37:16 -2784.864162 0.0044 MDMin: 61 10:37:17 -2784.864175 0.0065 MDMin: 62 10:37:18 -2784.864189 0.0101 MDMin: 63 10:37:18 -2784.864197 0.0085 MDMin: 64 10:37:19 -2784.864204 0.0037 MDMin: 65 10:37:19 -2784.864211 0.0031 MDMin: 66 10:37:20 -2784.864222 0.0041 MDMin: 67 10:37:21 -2784.864231 0.0068 MDMin: 68 10:37:22 -2784.864241 0.0093 MDMin: 69 10:37:23 -2784.864245 0.0040 MDMin: 70 10:37:24 -2784.864250 0.0025 MDMin: 71 10:37:25 -2784.864256 0.0029 MDMin: 72 10:37:25 -2784.864264 0.0045 MDMin: 73 10:37:26 -2784.864270 0.0072 MDMin: 74 10:37:27 -2784.864275 0.0056 MDMin: 75 10:37:27 -2784.864278 0.0027 MDMin: 76 10:37:29 -2784.864282 0.0022 MDMin: 77 10:37:29 -2784.864286 0.0029 MDMin: 78 10:37:30 -2784.864292 0.0045 MDMin: 79 10:37:31 -2784.864296 0.0059 MDMin: 80 10:37:32 -2784.864299 0.0030 MDMin: 81 10:37:32 -2784.864301 0.0020 MDMin: 82 10:37:33 -2784.864304 0.0021 MDMin: 83 10:37:34 -2784.864307 0.0030 MDMin: 84 10:37:34 -2784.864311 0.0042 MDMin: 85 10:37:35 -2784.864313 0.0039 MDMin: 86 10:37:36 -2784.864315 0.0020 MDMin: 87 10:37:37 -2784.864317 0.0016 MDMin: 88 10:37:39 -2784.864319 0.0018 MDMin: 89 10:37:40 -2784.864321 0.0025 MDMin: 90 10:37:41 -2784.864323 0.0033 MDMin: 91 10:37:42 -2784.864325 0.0027 MDMin: 92 10:37:43 -2784.864326 0.0017 MDMin: 93 10:37:43 -2784.864328 0.0014 MDMin: 94 10:37:44 -2784.864329 0.0015 MDMin: 95 10:37:45 -2784.864331 0.0019 MDMin: 96 10:37:45 -2784.864332 0.0022 MDMin: 97 10:37:46 -2784.864333 0.0020 MDMin: 98 10:37:46 -2784.864334 0.0014 MDMin: 99 10:37:47 -2784.864335 0.0013 MDMin: 100 10:37:48 -2784.864336 0.0014 MDMin: 101 10:37:49 -2784.864337 0.0017 MDMin: 102 10:37:49 -2784.864337 0.0025 MDMin: 103 10:37:50 -2784.864338 0.0024 MDMin: 104 10:37:51 -2784.864338 0.0015 MDMin: 105 10:37:51 -2784.864339 0.0012 MDMin: 106 10:37:52 -2784.864339 0.0013 MDMin: 107 10:37:52 -2784.864340 0.0013 MDMin: 108 10:37:53 -2784.864340 0.0013 MDMin: 109 10:37:54 -2784.864341 0.0013 MDMin: 110 10:37:54 -2784.864341 0.0013 MDMin: 111 10:37:55 -2784.864341 0.0013 MDMin: 112 10:37:56 -2784.864341 0.0013 MDMin: 113 10:37:57 -2784.864342 0.0013 MDMin: 114 10:37:58 -2784.864341 0.0013 MDMin: 115 10:37:59 -2784.864342 0.0013 MDMin: 116 10:38:00 -2784.864342 0.0013 MDMin: 117 10:38:01 -2784.864342 0.0013 MDMin: 118 10:38:02 -2784.864342 0.0013 MDMin: 119 10:38:02 -2784.864342 0.0013 MDMin: 120 10:38:03 -2784.864342 0.0013 MDMin: 121 10:38:03 -2784.864342 0.0013 MDMin: 122 10:38:04 -2784.864342 0.0012 MDMin: 123 10:38:06 -2784.864342 0.0012 MDMin: 124 10:38:07 -2784.864342 0.0012 MDMin: 125 10:38:08 -2784.864342 0.0012 MDMin: 126 10:38:09 -2784.864342 0.0012 MDMin: 127 10:38:09 -2784.864342 0.0012 MDMin: 128 10:38:10 -2784.864341 0.0012 MDMin: 129 10:38:12 -2784.864342 0.0012 MDMin: 130 10:38:12 -2784.864341 0.0012 MDMin: 131 10:38:12 -2784.864342 0.0012 MDMin: 132 10:38:13 -2784.864341 0.0012 MDMin: 133 10:38:14 -2784.864341 0.0008 Optimization terminated successfully. Current function value: 2784.861175 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2694067818470103 Migration Energy: 1.1230186639227213 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:38:16 -4427.513368 1.0096 MDMin: 1 10:38:17 -4427.607254 0.8890 MDMin: 2 10:38:18 -4427.809587 0.5485 MDMin: 3 10:38:19 -4427.962778 0.1709 MDMin: 4 10:38:20 -4428.024858 0.0687 MDMin: 5 10:38:20 -4428.038242 0.1536 MDMin: 6 10:38:21 -4428.042294 0.0462 MDMin: 7 10:38:23 -4428.044980 0.0289 MDMin: 8 10:38:23 -4428.047088 0.0593 MDMin: 9 10:38:24 -4428.048816 0.0961 MDMin: 10 10:38:24 -4428.049774 0.0772 MDMin: 11 10:38:26 -4428.050250 0.0400 MDMin: 12 10:38:27 -4428.050857 0.0451 MDMin: 13 10:38:28 -4428.051508 0.0566 MDMin: 14 10:38:29 -4428.052062 0.0760 MDMin: 15 10:38:29 -4428.052388 0.0418 MDMin: 16 10:38:30 -4428.052695 0.0224 MDMin: 17 10:38:31 -4428.053060 0.0262 MDMin: 18 10:38:32 -4428.053472 0.0378 MDMin: 19 10:38:33 -4428.053834 0.0632 MDMin: 20 10:38:34 -4428.054049 0.0431 MDMin: 21 10:38:35 -4428.054202 0.0183 MDMin: 22 10:38:36 -4428.054406 0.0153 MDMin: 23 10:38:36 -4428.054642 0.0247 MDMin: 24 10:38:37 -4428.054894 0.0465 MDMin: 25 10:38:38 -4428.055066 0.0637 MDMin: 26 10:38:39 -4428.055145 0.0081 MDMin: 27 10:38:40 -4428.055251 0.0068 MDMin: 28 10:38:41 -4428.055394 0.0089 MDMin: 29 10:38:42 -4428.055555 0.0230 MDMin: 30 10:38:42 -4428.055700 0.0535 MDMin: 31 10:38:43 -4428.055754 0.0186 MDMin: 32 10:38:44 -4428.055803 0.0072 MDMin: 33 10:38:45 -4428.055876 0.0078 MDMin: 34 10:38:45 -4428.055965 0.0131 MDMin: 35 10:38:46 -4428.056064 0.0288 MDMin: 36 10:38:47 -4428.056132 0.0424 MDMin: 37 10:38:48 -4428.056158 0.0019 MDMin: 38 10:38:48 -4428.056200 0.0020 MDMin: 39 10:38:49 -4428.056261 0.0022 MDMin: 40 10:38:50 -4428.056333 0.0049 MDMin: 41 10:38:50 -4428.056416 0.0145 MDMin: 42 10:38:52 -4428.056489 0.0472 MDMin: 43 10:38:53 -4428.056510 0.0067 MDMin: 44 10:38:54 -4428.056534 0.0032 MDMin: 45 10:38:54 -4428.056565 0.0039 MDMin: 46 10:38:55 -4428.056607 0.0069 MDMin: 47 10:38:56 -4428.056651 0.0174 MDMin: 48 10:38:57 -4428.056688 0.0323 MDMin: 49 10:38:58 -4428.056700 0.0011 MDMin: 50 10:38:59 -4428.056717 0.0017 MDMin: 51 10:39:00 -4428.056744 0.0016 MDMin: 52 10:39:00 -4428.056775 0.0023 MDMin: 53 10:39:01 -4428.056813 0.0070 MDMin: 54 10:39:02 -4428.056846 0.0210 MDMin: 55 10:39:02 -4428.056861 0.0125 MDMin: 56 10:39:03 -4428.056868 0.0030 MDMin: 57 10:39:04 -4428.056879 0.0019 MDMin: 58 10:39:04 -4428.056895 0.0024 MDMin: 59 10:39:05 -4428.056914 0.0049 MDMin: 60 10:39:06 -4428.056934 0.0109 MDMin: 61 10:39:06 -4428.056950 0.0156 MDMin: 62 10:39:07 -4428.056956 0.0033 MDMin: 63 10:39:08 -4428.056964 0.0028 MDMin: 64 10:39:08 -4428.056977 0.0046 MDMin: 65 10:39:09 -4428.056989 0.0091 MDMin: 66 10:39:09 -4428.057001 0.0150 MDMin: 67 10:39:10 -4428.057006 0.0032 MDMin: 68 10:39:11 -4428.057012 0.0020 MDMin: 69 10:39:12 -4428.057020 0.0023 MDMin: 70 10:39:12 -4428.057030 0.0040 MDMin: 71 10:39:12 -4428.057041 0.0084 MDMin: 72 10:39:13 -4428.057048 0.0095 MDMin: 73 10:39:14 -4428.057052 0.0015 MDMin: 74 10:39:15 -4428.057056 0.0014 MDMin: 75 10:39:15 -4428.057063 0.0015 MDMin: 76 10:39:16 -4428.057070 0.0025 MDMin: 77 10:39:16 -4428.057080 0.0060 MDMin: 78 10:39:17 -4428.057086 0.0101 MDMin: 79 10:39:18 -4428.057090 0.0016 MDMin: 80 10:39:18 -4428.057093 0.0014 MDMin: 81 10:39:19 -4428.057098 0.0014 MDMin: 82 10:39:19 -4428.057103 0.0018 MDMin: 83 10:39:20 -4428.057109 0.0049 MDMin: 84 10:39:21 -4428.057114 0.0106 MDMin: 85 10:39:22 -4428.057116 0.0016 MDMin: 86 10:39:23 -4428.057117 0.0014 MDMin: 87 10:39:23 -4428.057121 0.0014 MDMin: 88 10:39:25 -4428.057124 0.0016 MDMin: 89 10:39:25 -4428.057128 0.0024 MDMin: 90 10:39:26 -4428.057132 0.0063 MDMin: 91 10:39:27 -4428.057134 0.0055 MDMin: 92 10:39:28 -4428.057135 0.0013 MDMin: 93 10:39:29 -4428.057137 0.0013 MDMin: 94 10:39:29 -4428.057138 0.0014 MDMin: 95 10:39:30 -4428.057141 0.0015 MDMin: 96 10:39:31 -4428.057143 0.0028 MDMin: 97 10:39:31 -4428.057146 0.0043 MDMin: 98 10:39:32 -4428.057147 0.0022 MDMin: 99 10:39:33 -4428.057148 0.0013 MDMin: 100 10:39:33 -4428.057149 0.0013 MDMin: 101 10:39:34 -4428.057150 0.0014 MDMin: 102 10:39:34 -4428.057152 0.0021 MDMin: 103 10:39:35 -4428.057153 0.0029 MDMin: 104 10:39:36 -4428.057154 0.0024 MDMin: 105 10:39:37 -4428.057155 0.0015 MDMin: 106 10:39:37 -4428.057156 0.0013 MDMin: 107 10:39:38 -4428.057156 0.0015 MDMin: 108 10:39:38 -4428.057157 0.0019 MDMin: 109 10:39:39 -4428.057158 0.0022 MDMin: 110 10:39:40 -4428.057159 0.0021 MDMin: 111 10:39:40 -4428.057159 0.0016 MDMin: 112 10:39:41 -4428.057160 0.0014 MDMin: 113 10:39:42 -4428.057160 0.0014 MDMin: 114 10:39:43 -4428.057161 0.0015 MDMin: 115 10:39:43 -4428.057161 0.0016 MDMin: 116 10:39:44 -4428.057162 0.0016 MDMin: 117 10:39:44 -4428.057162 0.0014 MDMin: 118 10:39:45 -4428.057162 0.0013 MDMin: 119 10:39:46 -4428.057162 0.0013 MDMin: 120 10:39:47 -4428.057163 0.0013 MDMin: 121 10:39:47 -4428.057163 0.0013 MDMin: 122 10:39:48 -4428.057164 0.0013 MDMin: 123 10:39:48 -4428.057163 0.0013 MDMin: 124 10:39:49 -4428.057164 0.0013 MDMin: 125 10:39:49 -4428.057164 0.0013 MDMin: 126 10:39:50 -4428.057164 0.0013 MDMin: 127 10:39:51 -4428.057164 0.0013 MDMin: 128 10:39:51 -4428.057164 0.0013 MDMin: 129 10:39:52 -4428.057164 0.0013 MDMin: 130 10:39:53 -4428.057165 0.0013 MDMin: 131 10:39:53 -4428.057164 0.0013 MDMin: 132 10:39:54 -4428.057165 0.0013 MDMin: 133 10:39:54 -4428.057164 0.0013 MDMin: 134 10:39:55 -4428.057165 0.0013 MDMin: 135 10:39:56 -4428.057164 0.0013 MDMin: 136 10:39:56 -4428.057165 0.0013 MDMin: 137 10:39:57 -4428.057164 0.0012 MDMin: 138 10:39:58 -4428.057165 0.0012 MDMin: 139 10:39:58 -4428.057164 0.0012 MDMin: 140 10:39:59 -4428.057164 0.0012 MDMin: 141 10:39:59 -4428.057164 0.0012 MDMin: 142 10:40:00 -4428.057164 0.0012 MDMin: 143 10:40:01 -4428.057164 0.0012 MDMin: 144 10:40:01 -4428.057164 0.0012 MDMin: 145 10:40:02 -4428.057163 0.0012 MDMin: 146 10:40:02 -4428.057164 0.0008 Optimization terminated successfully. Current function value: 4428.054005 Iterations: 15 Function evaluations: 30 Formation Energy: 2.269204060782613 Migration Energy: 1.1239282088326945 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1211872710750868, 2.269906430062292] [6, 1.1230186639227213, 2.2694067818470103] [7, 1.1239282088326945, 2.269204060782613] [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: [1.1211872710750868, 1.1230186639227213] Fitting Results: (array([ 1.12553431, -0.5433803 ]), 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: [1.1230186639227213, 1.1239282088326945] Fitting Results: (array([ 1.12547515, -0.53060129]), 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: [1.1211872710750868, 1.1230186639227213, 1.1239282088326945] Fitting Results: (array([ 1.12550779, -0.53967101]), array([1.35759785e-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: [2.269906430062292, 2.2694067818470103] Fitting Results: (array([2.26872045, 0.14824727]), 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: [2.2694067818470103, 2.269204060782613] Fitting Results: (array([2.26885928, 0.1182614 ]), 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: [2.269906430062292, 2.2694067818470103, 2.269204060782613] Fitting Results: (array([2.26878269, 0.13954345]), array([7.47497994e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1254751513567431, 3.263986427515242e-05] Vacancy Formation Energy: [2.268859275350252, 7.658924509801324e-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" 1.1254751513567431 "source-unit" "eV" "source-std-uncert-value" 3.263986427515242e-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" 3.2202993636700463 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205967575602 "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" 2.268859275350252 "source-unit" "eV" "source-std-uncert-value" 7.658924509801324e-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" 3.2202993636700463 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "host-c" { "source-value" 5.215205967575602 "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" -12.93853178724882 "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" 3.2202993636700463 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202993636700463 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215205967575602 "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" ] } } ]