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_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 hcp [3.220298504046588, 5.215207005293954] 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 10:34:34 -1606.914013 1.0088 MDMin: 1 10:34:34 -1607.007787 0.8883 MDMin: 2 10:34:34 -1607.209849 0.5480 MDMin: 3 10:34:35 -1607.362900 0.1709 MDMin: 4 10:34:35 -1607.426236 0.0701 MDMin: 5 10:34:36 -1607.441620 0.1584 MDMin: 6 10:34:38 -1607.446248 0.0543 MDMin: 7 10:34:39 -1607.448820 0.0604 MDMin: 8 10:34:40 -1607.450769 0.0683 MDMin: 9 10:34:41 -1607.452017 0.0985 MDMin: 10 10:34:42 -1607.452651 0.0413 MDMin: 11 10:34:43 -1607.453284 0.0327 MDMin: 12 10:34:43 -1607.454000 0.0644 MDMin: 13 10:34:44 -1607.454603 0.0932 MDMin: 14 10:34:46 -1607.454945 0.0551 MDMin: 15 10:34:46 -1607.455216 0.0220 MDMin: 16 10:34:48 -1607.455571 0.0179 MDMin: 17 10:34:49 -1607.455999 0.0299 MDMin: 18 10:34:50 -1607.456427 0.0540 MDMin: 19 10:34:51 -1607.456716 0.0708 MDMin: 20 10:34:52 -1607.456838 0.0067 MDMin: 21 10:34:52 -1607.457024 0.0065 MDMin: 22 10:34:53 -1607.457267 0.0062 MDMin: 23 10:34:54 -1607.457553 0.0156 MDMin: 24 10:34:54 -1607.457839 0.0469 MDMin: 25 10:34:55 -1607.458002 0.0919 MDMin: 26 10:34:56 -1607.458021 0.0559 MDMin: 27 10:34:58 -1607.458083 0.0171 MDMin: 28 10:34:59 -1607.458158 0.0115 MDMin: 29 10:35:00 -1607.458254 0.0135 MDMin: 30 10:35:01 -1607.458368 0.0244 MDMin: 31 10:35:02 -1607.458466 0.0434 MDMin: 32 10:35:03 -1607.458518 0.0219 MDMin: 33 10:35:04 -1607.458558 0.0087 MDMin: 34 10:35:05 -1607.458614 0.0073 MDMin: 35 10:35:06 -1607.458683 0.0126 MDMin: 36 10:35:07 -1607.458756 0.0246 MDMin: 37 10:35:08 -1607.458808 0.0348 MDMin: 38 10:35:09 -1607.458829 0.0022 MDMin: 39 10:35:10 -1607.458860 0.0021 MDMin: 40 10:35:11 -1607.458903 0.0025 MDMin: 41 10:35:12 -1607.458953 0.0049 MDMin: 42 10:35:12 -1607.459008 0.0146 MDMin: 43 10:35:13 -1607.459049 0.0393 MDMin: 44 10:35:13 -1607.459057 0.0124 MDMin: 45 10:35:14 -1607.459075 0.0097 MDMin: 46 10:35:14 -1607.459091 0.0089 MDMin: 47 10:35:15 -1607.459108 0.0094 MDMin: 48 10:35:16 -1607.459124 0.0116 MDMin: 49 10:35:16 -1607.459139 0.0111 MDMin: 50 10:35:17 -1607.459150 0.0087 MDMin: 51 10:35:18 -1607.459161 0.0068 MDMin: 52 10:35:19 -1607.459172 0.0074 MDMin: 53 10:35:20 -1607.459184 0.0084 MDMin: 54 10:35:21 -1607.459193 0.0090 MDMin: 55 10:35:23 -1607.459202 0.0061 MDMin: 56 10:35:24 -1607.459208 0.0050 MDMin: 57 10:35:25 -1607.459216 0.0062 MDMin: 58 10:35:26 -1607.459222 0.0078 MDMin: 59 10:35:27 -1607.459229 0.0090 MDMin: 60 10:35:28 -1607.459233 0.0062 MDMin: 61 10:35:29 -1607.459238 0.0046 MDMin: 62 10:35:30 -1607.459242 0.0042 MDMin: 63 10:35:31 -1607.459247 0.0053 MDMin: 64 10:35:32 -1607.459251 0.0058 MDMin: 65 10:35:33 -1607.459255 0.0048 MDMin: 66 10:35:34 -1607.459257 0.0031 MDMin: 67 10:35:35 -1607.459261 0.0030 MDMin: 68 10:35:36 -1607.459264 0.0032 MDMin: 69 10:35:37 -1607.459268 0.0041 MDMin: 70 10:35:38 -1607.459269 0.0037 MDMin: 71 10:35:40 -1607.459272 0.0027 MDMin: 72 10:35:41 -1607.459273 0.0024 MDMin: 73 10:35:41 -1607.459276 0.0026 MDMin: 74 10:35:43 -1607.459278 0.0027 MDMin: 75 10:35:44 -1607.459280 0.0026 MDMin: 76 10:35:45 -1607.459281 0.0022 MDMin: 77 10:35:45 -1607.459283 0.0020 MDMin: 78 10:35:47 -1607.459284 0.0018 MDMin: 79 10:35:47 -1607.459285 0.0020 MDMin: 80 10:35:48 -1607.459286 0.0019 MDMin: 81 10:35:49 -1607.459287 0.0018 MDMin: 82 10:35:50 -1607.459288 0.0015 MDMin: 83 10:35:51 -1607.459289 0.0014 MDMin: 84 10:35:52 -1607.459290 0.0013 MDMin: 85 10:35:52 -1607.459290 0.0013 MDMin: 86 10:35:54 -1607.459291 0.0013 MDMin: 87 10:35:54 -1607.459292 0.0013 MDMin: 88 10:35:55 -1607.459292 0.0013 MDMin: 89 10:35:56 -1607.459292 0.0013 MDMin: 90 10:35:57 -1607.459293 0.0013 MDMin: 91 10:35:59 -1607.459293 0.0013 MDMin: 92 10:36:00 -1607.459294 0.0013 MDMin: 93 10:36:01 -1607.459294 0.0013 MDMin: 94 10:36:03 -1607.459294 0.0013 MDMin: 95 10:36:04 -1607.459294 0.0013 MDMin: 96 10:36:05 -1607.459294 0.0013 MDMin: 97 10:36:06 -1607.459294 0.0012 MDMin: 98 10:36:06 -1607.459295 0.0012 MDMin: 99 10:36:07 -1607.459294 0.0012 MDMin: 100 10:36:09 -1607.459295 0.0012 MDMin: 101 10:36:10 -1607.459295 0.0012 MDMin: 102 10:36:11 -1607.459295 0.0012 MDMin: 103 10:36:12 -1607.459294 0.0012 MDMin: 104 10:36:13 -1607.459295 0.0012 MDMin: 105 10:36:14 -1607.459294 0.0012 MDMin: 106 10:36:15 -1607.459295 0.0012 MDMin: 107 10:36:15 -1607.459294 0.0012 MDMin: 108 10:36:16 -1607.459294 0.0012 MDMin: 109 10:36:17 -1607.459294 0.0012 MDMin: 110 10:36:18 -1607.459294 0.0011 MDMin: 111 10:36:19 -1607.459294 0.0011 MDMin: 112 10:36:19 -1607.459294 0.0011 MDMin: 113 10:36:20 -1607.459294 0.0011 MDMin: 114 10:36:21 -1607.459294 0.0011 MDMin: 115 10:36:22 -1607.459294 0.0011 MDMin: 116 10:36:22 -1607.459294 0.0009 Optimization terminated successfully. Current function value: 1607.456114 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2699063435240987 Migration Energy: 1.1211875428878102 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:36:27 -2784.319997 1.0095 MDMin: 1 10:36:29 -2784.413860 0.8889 MDMin: 2 10:36:30 -2784.616134 0.5485 MDMin: 3 10:36:31 -2784.769284 0.1710 MDMin: 4 10:36:32 -2784.831569 0.0688 MDMin: 5 10:36:35 -2784.845614 0.1520 MDMin: 6 10:36:36 -2784.850030 0.0492 MDMin: 7 10:36:37 -2784.852743 0.0448 MDMin: 8 10:36:38 -2784.854893 0.0675 MDMin: 9 10:36:39 -2784.856454 0.1122 MDMin: 10 10:36:40 -2784.857171 0.0528 MDMin: 11 10:36:41 -2784.857765 0.0374 MDMin: 12 10:36:43 -2784.858447 0.0590 MDMin: 13 10:36:44 -2784.859090 0.0813 MDMin: 14 10:36:45 -2784.859522 0.0720 MDMin: 15 10:36:46 -2784.859796 0.0252 MDMin: 16 10:36:47 -2784.860147 0.0178 MDMin: 17 10:36:48 -2784.860569 0.0276 MDMin: 18 10:36:50 -2784.861016 0.0485 MDMin: 19 10:36:51 -2784.861341 0.0740 MDMin: 20 10:36:52 -2784.861484 0.0129 MDMin: 21 10:36:52 -2784.861664 0.0107 MDMin: 22 10:36:55 -2784.861909 0.0125 MDMin: 23 10:36:56 -2784.862181 0.0281 MDMin: 24 10:36:57 -2784.862443 0.0644 MDMin: 25 10:36:58 -2784.862561 0.0466 MDMin: 26 10:36:59 -2784.862614 0.0082 MDMin: 27 10:37:00 -2784.862708 0.0045 MDMin: 28 10:37:02 -2784.862837 0.0069 MDMin: 29 10:37:03 -2784.862990 0.0123 MDMin: 30 10:37:04 -2784.863152 0.0341 MDMin: 31 10:37:05 -2784.863258 0.0559 MDMin: 32 10:37:06 -2784.863280 0.0230 MDMin: 33 10:37:07 -2784.863332 0.0141 MDMin: 34 10:37:08 -2784.863391 0.0150 MDMin: 35 10:37:09 -2784.863455 0.0225 MDMin: 36 10:37:10 -2784.863514 0.0294 MDMin: 37 10:37:11 -2784.863556 0.0222 MDMin: 38 10:37:11 -2784.863591 0.0123 MDMin: 39 10:37:11 -2784.863633 0.0122 MDMin: 40 10:37:12 -2784.863680 0.0159 MDMin: 41 10:37:13 -2784.863728 0.0237 MDMin: 42 10:37:15 -2784.863762 0.0209 MDMin: 43 10:37:16 -2784.863787 0.0104 MDMin: 44 10:37:16 -2784.863816 0.0088 MDMin: 45 10:37:18 -2784.863852 0.0113 MDMin: 46 10:37:19 -2784.863888 0.0185 MDMin: 47 10:37:19 -2784.863919 0.0215 MDMin: 48 10:37:20 -2784.863936 0.0097 MDMin: 49 10:37:21 -2784.863957 0.0064 MDMin: 50 10:37:22 -2784.863981 0.0082 MDMin: 51 10:37:23 -2784.864010 0.0131 MDMin: 52 10:37:24 -2784.864034 0.0200 MDMin: 53 10:37:25 -2784.864050 0.0109 MDMin: 54 10:37:27 -2784.864062 0.0059 MDMin: 55 10:37:28 -2784.864079 0.0057 MDMin: 56 10:37:28 -2784.864099 0.0090 MDMin: 57 10:37:29 -2784.864119 0.0146 MDMin: 58 10:37:30 -2784.864132 0.0139 MDMin: 59 10:37:30 -2784.864141 0.0046 MDMin: 60 10:37:31 -2784.864151 0.0037 MDMin: 61 10:37:32 -2784.864165 0.0049 MDMin: 62 10:37:33 -2784.864180 0.0093 MDMin: 63 10:37:34 -2784.864193 0.0141 MDMin: 64 10:37:35 -2784.864201 0.0058 MDMin: 65 10:37:36 -2784.864207 0.0030 MDMin: 66 10:37:37 -2784.864216 0.0034 MDMin: 67 10:37:37 -2784.864226 0.0053 MDMin: 68 10:37:38 -2784.864237 0.0097 MDMin: 69 10:37:39 -2784.864244 0.0093 MDMin: 70 10:37:40 -2784.864249 0.0027 MDMin: 71 10:37:41 -2784.864253 0.0019 MDMin: 72 10:37:42 -2784.864261 0.0028 MDMin: 73 10:37:42 -2784.864268 0.0049 MDMin: 74 10:37:43 -2784.864276 0.0091 MDMin: 75 10:37:43 -2784.864281 0.0065 MDMin: 76 10:37:44 -2784.864284 0.0020 MDMin: 77 10:37:45 -2784.864287 0.0014 MDMin: 78 10:37:46 -2784.864292 0.0019 MDMin: 79 10:37:46 -2784.864298 0.0029 MDMin: 80 10:37:47 -2784.864303 0.0050 MDMin: 81 10:37:48 -2784.864307 0.0077 MDMin: 82 10:37:49 -2784.864309 0.0030 MDMin: 83 10:37:50 -2784.864311 0.0021 MDMin: 84 10:37:51 -2784.864313 0.0023 MDMin: 85 10:37:52 -2784.864316 0.0033 MDMin: 86 10:37:53 -2784.864319 0.0043 MDMin: 87 10:37:53 -2784.864321 0.0034 MDMin: 88 10:37:54 -2784.864322 0.0020 MDMin: 89 10:37:55 -2784.864324 0.0015 MDMin: 90 10:37:56 -2784.864325 0.0018 MDMin: 91 10:37:57 -2784.864327 0.0023 MDMin: 92 10:37:58 -2784.864329 0.0031 MDMin: 93 10:37:59 -2784.864331 0.0027 MDMin: 94 10:38:00 -2784.864332 0.0018 MDMin: 95 10:38:01 -2784.864333 0.0013 MDMin: 96 10:38:02 -2784.864334 0.0014 MDMin: 97 10:38:03 -2784.864335 0.0020 MDMin: 98 10:38:05 -2784.864336 0.0031 MDMin: 99 10:38:06 -2784.864337 0.0031 MDMin: 100 10:38:06 -2784.864337 0.0017 MDMin: 101 10:38:07 -2784.864338 0.0013 MDMin: 102 10:38:08 -2784.864338 0.0013 MDMin: 103 10:38:09 -2784.864339 0.0014 MDMin: 104 10:38:09 -2784.864339 0.0016 MDMin: 105 10:38:10 -2784.864340 0.0017 MDMin: 106 10:38:11 -2784.864340 0.0014 MDMin: 107 10:38:12 -2784.864341 0.0013 MDMin: 108 10:38:14 -2784.864341 0.0013 MDMin: 109 10:38:14 -2784.864342 0.0013 MDMin: 110 10:38:16 -2784.864341 0.0013 MDMin: 111 10:38:17 -2784.864342 0.0013 MDMin: 112 10:38:18 -2784.864342 0.0013 MDMin: 113 10:38:18 -2784.864343 0.0013 MDMin: 114 10:38:20 -2784.864342 0.0013 MDMin: 115 10:38:21 -2784.864343 0.0013 MDMin: 116 10:38:22 -2784.864342 0.0013 MDMin: 117 10:38:23 -2784.864343 0.0008 Optimization terminated successfully. Current function value: 2784.861170 Iterations: 15 Function evaluations: 30 Formation Energy: 2.269406524040278 Migration Energy: 1.1230237305130686 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:38:26 -4427.513368 1.0096 MDMin: 1 10:38:27 -4427.607255 0.8890 MDMin: 2 10:38:28 -4427.809587 0.5485 MDMin: 3 10:38:28 -4427.962779 0.1709 MDMin: 4 10:38:29 -4428.024859 0.0687 MDMin: 5 10:38:30 -4428.038241 0.1535 MDMin: 6 10:38:31 -4428.042295 0.0462 MDMin: 7 10:38:32 -4428.044981 0.0287 MDMin: 8 10:38:33 -4428.047089 0.0588 MDMin: 9 10:38:34 -4428.048819 0.0951 MDMin: 10 10:38:35 -4428.049781 0.0769 MDMin: 11 10:38:37 -4428.050258 0.0401 MDMin: 12 10:38:37 -4428.050866 0.0450 MDMin: 13 10:38:38 -4428.051518 0.0562 MDMin: 14 10:38:39 -4428.052074 0.0755 MDMin: 15 10:38:40 -4428.052401 0.0423 MDMin: 16 10:38:42 -4428.052707 0.0225 MDMin: 17 10:38:43 -4428.053072 0.0261 MDMin: 18 10:38:43 -4428.053484 0.0375 MDMin: 19 10:38:44 -4428.053850 0.0633 MDMin: 20 10:38:46 -4428.054071 0.0454 MDMin: 21 10:38:47 -4428.054222 0.0184 MDMin: 22 10:38:48 -4428.054423 0.0149 MDMin: 23 10:38:49 -4428.054659 0.0237 MDMin: 24 10:38:49 -4428.054913 0.0447 MDMin: 25 10:38:50 -4428.055093 0.0652 MDMin: 26 10:38:51 -4428.055171 0.0108 MDMin: 27 10:38:52 -4428.055273 0.0106 MDMin: 28 10:38:53 -4428.055409 0.0151 MDMin: 29 10:38:54 -4428.055559 0.0343 MDMin: 30 10:38:55 -4428.055680 0.0595 MDMin: 31 10:38:56 -4428.055725 0.0070 MDMin: 32 10:38:56 -4428.055787 0.0051 MDMin: 33 10:38:58 -4428.055877 0.0065 MDMin: 34 10:38:58 -4428.055981 0.0144 MDMin: 35 10:38:59 -4428.056091 0.0368 MDMin: 36 10:39:00 -4428.056154 0.0470 MDMin: 37 10:39:01 -4428.056173 0.0141 MDMin: 38 10:39:02 -4428.056212 0.0087 MDMin: 39 10:39:03 -4428.056265 0.0110 MDMin: 40 10:39:04 -4428.056323 0.0181 MDMin: 41 10:39:05 -4428.056379 0.0301 MDMin: 42 10:39:06 -4428.056410 0.0187 MDMin: 43 10:39:07 -4428.056436 0.0080 MDMin: 44 10:39:08 -4428.056469 0.0070 MDMin: 45 10:39:09 -4428.056512 0.0108 MDMin: 46 10:39:10 -4428.056556 0.0198 MDMin: 47 10:39:11 -4428.056593 0.0272 MDMin: 48 10:39:13 -4428.056610 0.0075 MDMin: 49 10:39:13 -4428.056633 0.0051 MDMin: 50 10:39:14 -4428.056662 0.0060 MDMin: 51 10:39:15 -4428.056696 0.0110 MDMin: 52 10:39:16 -4428.056730 0.0204 MDMin: 53 10:39:18 -4428.056752 0.0163 MDMin: 54 10:39:19 -4428.056762 0.0040 MDMin: 55 10:39:20 -4428.056780 0.0034 MDMin: 56 10:39:21 -4428.056802 0.0058 MDMin: 57 10:39:22 -4428.056828 0.0123 MDMin: 58 10:39:23 -4428.056851 0.0247 MDMin: 59 10:39:24 -4428.056861 0.0068 MDMin: 60 10:39:25 -4428.056871 0.0036 MDMin: 61 10:39:26 -4428.056885 0.0037 MDMin: 62 10:39:27 -4428.056903 0.0066 MDMin: 63 10:39:28 -4428.056921 0.0125 MDMin: 64 10:39:29 -4428.056934 0.0136 MDMin: 65 10:39:30 -4428.056940 0.0019 MDMin: 66 10:39:31 -4428.056949 0.0016 MDMin: 67 10:39:32 -4428.056961 0.0021 MDMin: 68 10:39:33 -4428.056976 0.0041 MDMin: 69 10:39:34 -4428.056992 0.0102 MDMin: 70 10:39:35 -4428.057003 0.0130 MDMin: 71 10:39:36 -4428.057007 0.0018 MDMin: 72 10:39:37 -4428.057013 0.0014 MDMin: 73 10:39:37 -4428.057022 0.0019 MDMin: 74 10:39:38 -4428.057033 0.0037 MDMin: 75 10:39:39 -4428.057044 0.0085 MDMin: 76 10:39:40 -4428.057052 0.0103 MDMin: 77 10:39:41 -4428.057055 0.0011 MDMin: 78 10:39:42 -4428.057059 0.0014 MDMin: 79 10:39:43 -4428.057066 0.0015 MDMin: 80 10:39:44 -4428.057074 0.0017 MDMin: 81 10:39:45 -4428.057082 0.0036 MDMin: 82 10:39:45 -4428.057091 0.0093 MDMin: 83 10:39:46 -4428.057096 0.0053 MDMin: 84 10:39:47 -4428.057097 0.0014 MDMin: 85 10:39:48 -4428.057100 0.0013 MDMin: 86 10:39:49 -4428.057105 0.0015 MDMin: 87 10:39:50 -4428.057110 0.0016 MDMin: 88 10:39:51 -4428.057115 0.0018 MDMin: 89 10:39:52 -4428.057121 0.0050 MDMin: 90 10:39:53 -4428.057126 0.0110 MDMin: 91 10:39:54 -4428.057128 0.0021 MDMin: 92 10:39:55 -4428.057129 0.0021 MDMin: 93 10:39:55 -4428.057132 0.0029 MDMin: 94 10:39:56 -4428.057134 0.0044 MDMin: 95 10:39:56 -4428.057136 0.0049 MDMin: 96 10:39:57 -4428.057137 0.0028 MDMin: 97 10:39:58 -4428.057139 0.0019 MDMin: 98 10:39:59 -4428.057140 0.0020 MDMin: 99 10:40:01 -4428.057142 0.0026 MDMin: 100 10:40:01 -4428.057144 0.0035 MDMin: 101 10:40:02 -4428.057146 0.0033 MDMin: 102 10:40:03 -4428.057147 0.0021 MDMin: 103 10:40:03 -4428.057148 0.0017 MDMin: 104 10:40:04 -4428.057149 0.0018 MDMin: 105 10:40:05 -4428.057151 0.0022 MDMin: 106 10:40:06 -4428.057152 0.0025 MDMin: 107 10:40:07 -4428.057153 0.0023 MDMin: 108 10:40:08 -4428.057154 0.0017 MDMin: 109 10:40:08 -4428.057155 0.0014 MDMin: 110 10:40:09 -4428.057156 0.0015 MDMin: 111 10:40:10 -4428.057156 0.0017 MDMin: 112 10:40:11 -4428.057157 0.0019 MDMin: 113 10:40:12 -4428.057158 0.0018 MDMin: 114 10:40:12 -4428.057159 0.0015 MDMin: 115 10:40:13 -4428.057159 0.0013 MDMin: 116 10:40:14 -4428.057160 0.0013 MDMin: 117 10:40:15 -4428.057160 0.0013 MDMin: 118 10:40:16 -4428.057161 0.0013 MDMin: 119 10:40:16 -4428.057162 0.0013 MDMin: 120 10:40:17 -4428.057162 0.0013 MDMin: 121 10:40:17 -4428.057163 0.0014 MDMin: 122 10:40:18 -4428.057163 0.0018 MDMin: 123 10:40:18 -4428.057163 0.0019 MDMin: 124 10:40:19 -4428.057164 0.0014 MDMin: 125 10:40:20 -4428.057164 0.0012 MDMin: 126 10:40:20 -4428.057164 0.0013 MDMin: 127 10:40:21 -4428.057164 0.0013 MDMin: 128 10:40:21 -4428.057164 0.0013 MDMin: 129 10:40:22 -4428.057164 0.0013 MDMin: 130 10:40:23 -4428.057165 0.0013 MDMin: 131 10:40:23 -4428.057165 0.0013 MDMin: 132 10:40:24 -4428.057165 0.0013 MDMin: 133 10:40:25 -4428.057165 0.0013 MDMin: 134 10:40:26 -4428.057165 0.0013 MDMin: 135 10:40:27 -4428.057165 0.0013 MDMin: 136 10:40:27 -4428.057165 0.0013 MDMin: 137 10:40:28 -4428.057165 0.0013 MDMin: 138 10:40:29 -4428.057165 0.0013 MDMin: 139 10:40:29 -4428.057165 0.0013 MDMin: 140 10:40:30 -4428.057165 0.0013 MDMin: 141 10:40:30 -4428.057165 0.0012 MDMin: 142 10:40:30 -4428.057165 0.0012 MDMin: 143 10:40:30 -4428.057165 0.0012 MDMin: 144 10:40:31 -4428.057165 0.0012 MDMin: 145 10:40:31 -4428.057164 0.0012 MDMin: 146 10:40:31 -4428.057165 0.0012 MDMin: 147 10:40:31 -4428.057164 0.0012 MDMin: 148 10:40:32 -4428.057165 0.0012 MDMin: 149 10:40:32 -4428.057164 0.0012 MDMin: 150 10:40:32 -4428.057164 0.0012 MDMin: 151 10:40:33 -4428.057164 0.0012 MDMin: 152 10:40:33 -4428.057164 0.0012 MDMin: 153 10:40:34 -4428.057163 0.0012 MDMin: 154 10:40:35 -4428.057164 0.0008 Optimization terminated successfully. Current function value: 4428.054007 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26920370717653 Migration Energy: 1.123927652400198 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1211875428878102, 2.2699063435240987] [6, 1.1230237305130686, 2.269406524040278] [7, 1.123927652400198, 2.26920370717653] [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: [1.1211875428878102, 1.1230237305130686] Fitting Results: (array([ 1.12554597, -0.54480292]), 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: [1.1230237305130686, 1.123927652400198] Fitting Results: (array([ 1.12546503, -0.52732098]), 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: [1.1211875428878102, 1.1230237305130686, 1.123927652400198] Fitting Results: (array([ 1.12550968, -0.53972854]), array([2.54071504e-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: [2.2699063435240987, 2.269406524040278] Fitting Results: (array([2.26871996, 0.14829809]), 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: [2.269406524040278, 2.26920370717653] Fitting Results: (array([2.26885876, 0.11831729]), 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: [2.2699063435240987, 2.269406524040278, 2.26920370717653] Fitting Results: (array([2.26878218, 0.13959574]), array([7.47245216e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1254650313578356, 4.46519831818204e-05] Vacancy Formation Energy: [2.268858758809841, 7.657629405111166e-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" 1.1254650313578356 "source-unit" "eV" "source-std-uncert-value" 4.46519831818204e-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" 3.220298504046588 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "host-c" { "source-value" 5.215207005293954 "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" 2.268858758809841 "source-unit" "eV" "source-std-uncert-value" 7.657629405111166e-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" 3.220298504046588 "source-unit" "angstrom" } "host-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "host-c" { "source-value" 5.215207005293954 "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" -12.93853178946122 "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" 3.220298504046588 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2202985040465877 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215207005293954 "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" ] } } ]