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: Mg LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 hcp [2.742623326555286, 4.478774474367866] 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 10:21:01 -161.054624 2.1286 MDMin: 1 10:21:06 -161.357201 1.4329 MDMin: 2 10:21:11 -161.679835 0.3620 MDMin: 3 10:21:13 -161.757561 0.1454 MDMin: 4 10:21:15 -161.769142 0.0659 MDMin: 5 10:21:17 -161.777134 0.0470 MDMin: 6 10:21:20 -161.782928 0.0542 MDMin: 7 10:21:25 -161.786177 0.0697 MDMin: 8 10:21:29 -161.787265 0.0372 MDMin: 9 10:21:33 -161.788205 0.0361 MDMin: 10 10:21:38 -161.789128 0.0535 MDMin: 11 10:21:42 -161.789877 0.0839 MDMin: 12 10:21:46 -161.790418 0.0608 MDMin: 13 10:21:49 -161.790807 0.0227 MDMin: 14 10:21:53 -161.791180 0.0197 MDMin: 15 10:21:57 -161.791615 0.0307 MDMin: 16 10:22:01 -161.792049 0.0576 MDMin: 17 10:22:06 -161.792331 0.0687 MDMin: 18 10:22:10 -161.792475 0.0094 MDMin: 19 10:22:13 -161.792670 0.0073 MDMin: 20 10:22:17 -161.792920 0.0097 MDMin: 21 10:22:21 -161.793211 0.0199 MDMin: 22 10:22:23 -161.793486 0.0499 MDMin: 23 10:22:25 -161.793603 0.0327 MDMin: 24 10:22:27 -161.793668 0.0051 MDMin: 25 10:22:31 -161.793777 0.0049 MDMin: 26 10:22:35 -161.793921 0.0045 MDMin: 27 10:22:37 -161.794099 0.0075 MDMin: 28 10:22:39 -161.794284 0.0218 MDMin: 29 10:22:42 -161.794426 0.0518 MDMin: 30 10:22:43 -161.794456 0.0156 MDMin: 31 10:22:46 -161.794522 0.0114 MDMin: 32 10:22:48 -161.794592 0.0116 MDMin: 33 10:22:50 -161.794667 0.0138 MDMin: 34 10:22:52 -161.794739 0.0168 MDMin: 35 10:22:54 -161.794794 0.0138 MDMin: 36 10:22:56 -161.794844 0.0092 MDMin: 37 10:22:58 -161.794896 0.0082 MDMin: 38 10:23:00 -161.794954 0.0093 MDMin: 39 10:23:02 -161.795014 0.0126 MDMin: 40 10:23:04 -161.795064 0.0130 MDMin: 41 10:23:05 -161.795103 0.0094 MDMin: 42 10:23:07 -161.795140 0.0088 MDMin: 43 10:23:09 -161.795181 0.0109 MDMin: 44 10:23:12 -161.795225 0.0154 MDMin: 45 10:23:14 -161.795261 0.0191 MDMin: 46 10:23:17 -161.795287 0.0127 MDMin: 47 10:23:19 -161.795313 0.0080 MDMin: 48 10:23:21 -161.795342 0.0081 MDMin: 49 10:23:23 -161.795376 0.0108 MDMin: 50 10:23:25 -161.795408 0.0147 MDMin: 51 10:23:27 -161.795433 0.0121 MDMin: 52 10:23:29 -161.795452 0.0068 MDMin: 53 10:23:31 -161.795475 0.0060 MDMin: 54 10:23:34 -161.795502 0.0076 MDMin: 55 10:23:36 -161.795529 0.0117 MDMin: 56 10:23:39 -161.795553 0.0136 MDMin: 57 10:23:40 -161.795569 0.0076 MDMin: 58 10:23:42 -161.795586 0.0051 MDMin: 59 10:23:43 -161.795606 0.0059 MDMin: 60 10:23:44 -161.795629 0.0087 MDMin: 61 10:23:44 -161.795651 0.0129 MDMin: 62 10:23:45 -161.795665 0.0103 MDMin: 63 10:23:48 -161.795678 0.0053 MDMin: 64 10:23:50 -161.795692 0.0044 MDMin: 65 10:23:52 -161.795710 0.0060 MDMin: 66 10:23:54 -161.795728 0.0096 MDMin: 67 10:23:56 -161.795744 0.0126 MDMin: 68 10:23:59 -161.795754 0.0065 MDMin: 69 10:24:01 -161.795764 0.0041 MDMin: 70 10:24:03 -161.795777 0.0043 MDMin: 71 10:24:05 -161.795791 0.0066 MDMin: 72 10:24:07 -161.795806 0.0103 MDMin: 73 10:24:09 -161.795816 0.0099 MDMin: 74 10:24:10 -161.795823 0.0039 MDMin: 75 10:24:12 -161.795831 0.0030 MDMin: 76 10:24:14 -161.795842 0.0036 MDMin: 77 10:24:16 -161.795853 0.0059 MDMin: 78 10:24:18 -161.795864 0.0082 MDMin: 79 10:24:20 -161.795871 0.0046 MDMin: 80 10:24:23 -161.795877 0.0026 MDMin: 81 10:24:24 -161.795883 0.0028 MDMin: 82 10:24:26 -161.795892 0.0042 MDMin: 83 10:24:26 -161.795901 0.0072 MDMin: 84 10:24:27 -161.795908 0.0078 MDMin: 85 10:24:27 -161.795912 0.0032 MDMin: 86 10:24:28 -161.795917 0.0024 MDMin: 87 10:24:30 -161.795923 0.0030 MDMin: 88 10:24:30 -161.795930 0.0051 MDMin: 89 10:24:32 -161.795937 0.0079 MDMin: 90 10:24:34 -161.795941 0.0053 MDMin: 91 10:24:36 -161.795944 0.0024 MDMin: 92 10:24:38 -161.795948 0.0022 MDMin: 93 10:24:40 -161.795954 0.0031 MDMin: 94 10:24:42 -161.795959 0.0052 MDMin: 95 10:24:43 -161.795964 0.0067 MDMin: 96 10:24:44 -161.795967 0.0033 MDMin: 97 10:24:45 -161.795970 0.0020 MDMin: 98 10:24:47 -161.795973 0.0022 MDMin: 99 10:24:49 -161.795978 0.0033 MDMin: 100 10:24:51 -161.795982 0.0051 MDMin: 101 10:24:53 -161.795985 0.0048 MDMin: 102 10:24:55 -161.795987 0.0023 MDMin: 103 10:24:56 -161.795990 0.0017 MDMin: 104 10:24:58 -161.795993 0.0022 MDMin: 105 10:24:59 -161.795996 0.0032 MDMin: 106 10:25:01 -161.795999 0.0045 MDMin: 107 10:25:03 -161.796001 0.0033 MDMin: 108 10:25:04 -161.796003 0.0019 MDMin: 109 10:25:05 -161.796005 0.0017 MDMin: 110 10:25:07 -161.796008 0.0022 MDMin: 111 10:25:08 -161.796010 0.0031 MDMin: 112 10:25:10 -161.796013 0.0036 MDMin: 113 10:25:11 -161.796014 0.0024 MDMin: 114 10:25:13 -161.796016 0.0017 MDMin: 115 10:25:14 -161.796017 0.0017 MDMin: 116 10:25:16 -161.796019 0.0021 MDMin: 117 10:25:17 -161.796021 0.0027 MDMin: 118 10:25:19 -161.796023 0.0027 MDMin: 119 10:25:20 -161.796024 0.0019 MDMin: 120 10:25:22 -161.796026 0.0016 MDMin: 121 10:25:23 -161.796027 0.0016 MDMin: 122 10:25:25 -161.796029 0.0019 MDMin: 123 10:25:26 -161.796030 0.0021 MDMin: 124 10:25:28 -161.796031 0.0020 MDMin: 125 10:25:30 -161.796032 0.0020 MDMin: 126 10:25:31 -161.796033 0.0019 MDMin: 127 10:25:33 -161.796034 0.0016 MDMin: 128 10:25:34 -161.796035 0.0014 MDMin: 129 10:25:34 -161.796036 0.0014 MDMin: 130 10:25:35 -161.796037 0.0014 MDMin: 131 10:25:36 -161.796038 0.0014 MDMin: 132 10:25:36 -161.796039 0.0014 MDMin: 133 10:25:37 -161.796040 0.0013 MDMin: 134 10:25:37 -161.796041 0.0012 MDMin: 135 10:25:38 -161.796041 0.0012 MDMin: 136 10:25:40 -161.796042 0.0012 MDMin: 137 10:25:41 -161.796043 0.0012 MDMin: 138 10:25:42 -161.796044 0.0012 MDMin: 139 10:25:44 -161.796044 0.0012 MDMin: 140 10:25:45 -161.796045 0.0012 MDMin: 141 10:25:45 -161.796046 0.0012 MDMin: 142 10:25:46 -161.796046 0.0012 MDMin: 143 10:25:47 -161.796047 0.0012 MDMin: 144 10:25:47 -161.796047 0.0012 MDMin: 145 10:25:48 -161.796048 0.0012 MDMin: 146 10:25:49 -161.796048 0.0012 MDMin: 147 10:25:49 -161.796049 0.0012 MDMin: 148 10:25:50 -161.796049 0.0012 MDMin: 149 10:25:50 -161.796050 0.0012 MDMin: 150 10:25:51 -161.796050 0.0011 MDMin: 151 10:25:52 -161.796051 0.0011 MDMin: 152 10:25:52 -161.796051 0.0011 MDMin: 153 10:25:53 -161.796051 0.0011 MDMin: 154 10:25:53 -161.796052 0.0011 MDMin: 155 10:25:54 -161.796052 0.0011 MDMin: 156 10:25:55 -161.796052 0.0011 MDMin: 157 10:25:55 -161.796053 0.0011 MDMin: 158 10:25:56 -161.796053 0.0010 MDMin: 159 10:25:56 -161.796053 0.0003 Optimization terminated successfully. Current function value: 161.793292 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6458309560576936 Migration Energy: 0.48942354952268374 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:26:02 -280.142092 2.1300 MDMin: 1 10:26:03 -280.445054 1.4334 MDMin: 2 10:26:04 -280.767754 0.3618 MDMin: 3 10:26:06 -280.845194 0.1428 MDMin: 4 10:26:07 -280.856780 0.0639 MDMin: 5 10:26:08 -280.864826 0.0465 MDMin: 6 10:26:10 -280.870479 0.0547 MDMin: 7 10:26:11 -280.873458 0.0694 MDMin: 8 10:26:13 -280.874375 0.0255 MDMin: 9 10:26:14 -280.875343 0.0279 MDMin: 10 10:26:16 -280.876323 0.0481 MDMin: 11 10:26:18 -280.877088 0.0879 MDMin: 12 10:26:20 -280.877628 0.0580 MDMin: 13 10:26:22 -280.877979 0.0159 MDMin: 14 10:26:24 -280.878340 0.0123 MDMin: 15 10:26:25 -280.878790 0.0196 MDMin: 16 10:26:27 -280.879273 0.0490 MDMin: 17 10:26:28 -280.879620 0.0929 MDMin: 18 10:26:29 -280.879742 0.0098 MDMin: 19 10:26:30 -280.879935 0.0070 MDMin: 20 10:26:31 -280.880179 0.0091 MDMin: 21 10:26:31 -280.880460 0.0225 MDMin: 22 10:26:32 -280.880716 0.0560 MDMin: 23 10:26:33 -280.880827 0.0347 MDMin: 24 10:26:34 -280.880897 0.0052 MDMin: 25 10:26:34 -280.881002 0.0050 MDMin: 26 10:26:35 -280.881144 0.0055 MDMin: 27 10:26:36 -280.881312 0.0127 MDMin: 28 10:26:36 -280.881476 0.0323 MDMin: 29 10:26:37 -280.881562 0.0334 MDMin: 30 10:26:37 -280.881591 0.0096 MDMin: 31 10:26:38 -280.881651 0.0056 MDMin: 32 10:26:39 -280.881728 0.0069 MDMin: 33 10:26:40 -280.881822 0.0117 MDMin: 34 10:26:40 -280.881908 0.0227 MDMin: 35 10:26:41 -280.881963 0.0193 MDMin: 36 10:26:42 -280.881996 0.0034 MDMin: 37 10:26:42 -280.882042 0.0029 MDMin: 38 10:26:43 -280.882101 0.0034 MDMin: 39 10:26:44 -280.882175 0.0069 MDMin: 40 10:26:44 -280.882249 0.0165 MDMin: 41 10:26:45 -280.882300 0.0243 MDMin: 42 10:26:46 -280.882318 0.0037 MDMin: 43 10:26:46 -280.882349 0.0026 MDMin: 44 10:26:47 -280.882389 0.0035 MDMin: 45 10:26:48 -280.882440 0.0063 MDMin: 46 10:26:48 -280.882489 0.0143 MDMin: 47 10:26:49 -280.882522 0.0169 MDMin: 48 10:26:50 -280.882536 0.0018 MDMin: 49 10:26:50 -280.882559 0.0017 MDMin: 50 10:26:51 -280.882591 0.0019 MDMin: 51 10:26:52 -280.882628 0.0045 MDMin: 52 10:26:53 -280.882672 0.0131 MDMin: 53 10:26:53 -280.882704 0.0291 MDMin: 54 10:26:55 -280.882712 0.0061 MDMin: 55 10:26:56 -280.882729 0.0048 MDMin: 56 10:26:57 -280.882751 0.0063 MDMin: 57 10:26:58 -280.882774 0.0104 MDMin: 58 10:26:59 -280.882795 0.0140 MDMin: 59 10:26:59 -280.882807 0.0073 MDMin: 60 10:27:00 -280.882820 0.0042 MDMin: 61 10:27:01 -280.882836 0.0046 MDMin: 62 10:27:01 -280.882855 0.0070 MDMin: 63 10:27:02 -280.882875 0.0116 MDMin: 64 10:27:03 -280.882888 0.0111 MDMin: 65 10:27:03 -280.882898 0.0046 MDMin: 66 10:27:04 -280.882910 0.0035 MDMin: 67 10:27:05 -280.882925 0.0046 MDMin: 68 10:27:05 -280.882942 0.0079 MDMin: 69 10:27:06 -280.882958 0.0122 MDMin: 70 10:27:07 -280.882968 0.0074 MDMin: 71 10:27:07 -280.882976 0.0037 MDMin: 72 10:27:08 -280.882987 0.0035 MDMin: 73 10:27:09 -280.883000 0.0051 MDMin: 74 10:27:09 -280.883014 0.0086 MDMin: 75 10:27:10 -280.883026 0.0108 MDMin: 76 10:27:11 -280.883033 0.0046 MDMin: 77 10:27:11 -280.883041 0.0031 MDMin: 78 10:27:12 -280.883051 0.0035 MDMin: 79 10:27:13 -280.883063 0.0058 MDMin: 80 10:27:15 -280.883074 0.0094 MDMin: 81 10:27:16 -280.883082 0.0082 MDMin: 82 10:27:17 -280.883088 0.0035 MDMin: 83 10:27:19 -280.883095 0.0028 MDMin: 84 10:27:19 -280.883103 0.0036 MDMin: 85 10:27:21 -280.883113 0.0061 MDMin: 86 10:27:21 -280.883122 0.0091 MDMin: 87 10:27:22 -280.883128 0.0058 MDMin: 88 10:27:23 -280.883134 0.0029 MDMin: 89 10:27:24 -280.883140 0.0028 MDMin: 90 10:27:25 -280.883147 0.0039 MDMin: 91 10:27:26 -280.883155 0.0065 MDMin: 92 10:27:27 -280.883163 0.0081 MDMin: 93 10:27:28 -280.883167 0.0041 MDMin: 94 10:27:29 -280.883172 0.0026 MDMin: 95 10:27:29 -280.883177 0.0028 MDMin: 96 10:27:30 -280.883184 0.0042 MDMin: 97 10:27:31 -280.883190 0.0067 MDMin: 98 10:27:32 -280.883195 0.0063 MDMin: 99 10:27:33 -280.883199 0.0030 MDMin: 100 10:27:34 -280.883203 0.0023 MDMin: 101 10:27:34 -280.883208 0.0029 MDMin: 102 10:27:35 -280.883214 0.0044 MDMin: 103 10:27:36 -280.883219 0.0064 MDMin: 104 10:27:36 -280.883223 0.0047 MDMin: 105 10:27:37 -280.883226 0.0026 MDMin: 106 10:27:38 -280.883229 0.0023 MDMin: 107 10:27:39 -280.883233 0.0030 MDMin: 108 10:27:39 -280.883238 0.0045 MDMin: 109 10:27:40 -280.883242 0.0056 MDMin: 110 10:27:41 -280.883245 0.0036 MDMin: 111 10:27:41 -280.883248 0.0024 MDMin: 112 10:27:42 -280.883251 0.0023 MDMin: 113 10:27:43 -280.883254 0.0032 MDMin: 114 10:27:44 -280.883258 0.0045 MDMin: 115 10:27:45 -280.883261 0.0046 MDMin: 116 10:27:45 -280.883264 0.0029 MDMin: 117 10:27:46 -280.883266 0.0022 MDMin: 118 10:27:47 -280.883269 0.0024 MDMin: 119 10:27:48 -280.883272 0.0033 MDMin: 120 10:27:49 -280.883275 0.0042 MDMin: 121 10:27:51 -280.883277 0.0037 MDMin: 122 10:27:52 -280.883279 0.0025 MDMin: 123 10:27:53 -280.883281 0.0022 MDMin: 124 10:27:53 -280.883284 0.0025 MDMin: 125 10:27:54 -280.883286 0.0032 MDMin: 126 10:27:54 -280.883288 0.0036 MDMin: 127 10:27:55 -280.883290 0.0029 MDMin: 128 10:27:56 -280.883292 0.0022 MDMin: 129 10:27:57 -280.883294 0.0021 MDMin: 130 10:27:57 -280.883296 0.0024 MDMin: 131 10:27:58 -280.883298 0.0029 MDMin: 132 10:27:58 -280.883299 0.0029 MDMin: 133 10:27:59 -280.883301 0.0023 MDMin: 134 10:28:00 -280.883302 0.0019 MDMin: 135 10:28:00 -280.883304 0.0020 MDMin: 136 10:28:01 -280.883305 0.0022 MDMin: 137 10:28:02 -280.883307 0.0024 MDMin: 138 10:28:02 -280.883308 0.0022 MDMin: 139 10:28:03 -280.883310 0.0019 MDMin: 140 10:28:04 -280.883311 0.0017 MDMin: 141 10:28:04 -280.883312 0.0017 MDMin: 142 10:28:05 -280.883314 0.0018 MDMin: 143 10:28:06 -280.883315 0.0019 MDMin: 144 10:28:06 -280.883316 0.0017 MDMin: 145 10:28:07 -280.883317 0.0016 MDMin: 146 10:28:08 -280.883318 0.0015 MDMin: 147 10:28:08 -280.883319 0.0015 MDMin: 148 10:28:09 -280.883320 0.0015 MDMin: 149 10:28:10 -280.883322 0.0015 MDMin: 150 10:28:10 -280.883322 0.0014 MDMin: 151 10:28:11 -280.883323 0.0013 MDMin: 152 10:28:12 -280.883324 0.0012 MDMin: 153 10:28:12 -280.883325 0.0013 MDMin: 154 10:28:13 -280.883326 0.0012 MDMin: 155 10:28:14 -280.883327 0.0012 MDMin: 156 10:28:14 -280.883328 0.0012 MDMin: 157 10:28:15 -280.883329 0.0012 MDMin: 158 10:28:16 -280.883329 0.0012 MDMin: 159 10:28:16 -280.883330 0.0012 MDMin: 160 10:28:17 -280.883331 0.0012 MDMin: 161 10:28:18 -280.883332 0.0010 MDMin: 162 10:28:18 -280.883332 0.0013 MDMin: 163 10:28:19 -280.883333 0.0014 MDMin: 164 10:28:19 -280.883333 0.0015 MDMin: 165 10:28:20 -280.883334 0.0011 MDMin: 166 10:28:21 -280.883334 0.0011 MDMin: 167 10:28:21 -280.883335 0.0011 MDMin: 168 10:28:22 -280.883335 0.0011 MDMin: 169 10:28:23 -280.883336 0.0011 MDMin: 170 10:28:23 -280.883336 0.0011 MDMin: 171 10:28:24 -280.883337 0.0011 MDMin: 172 10:28:25 -280.883337 0.0012 MDMin: 173 10:28:25 -280.883338 0.0012 MDMin: 174 10:28:26 -280.883338 0.0012 MDMin: 175 10:28:27 -280.883339 0.0011 MDMin: 176 10:28:27 -280.883339 0.0011 MDMin: 177 10:28:28 -280.883340 0.0011 MDMin: 178 10:28:28 -280.883340 0.0011 MDMin: 179 10:28:29 -280.883340 0.0011 MDMin: 180 10:28:30 -280.883341 0.0011 MDMin: 181 10:28:30 -280.883341 0.0011 MDMin: 182 10:28:31 -280.883341 0.0011 MDMin: 183 10:28:32 -280.883342 0.0011 MDMin: 184 10:28:32 -280.883342 0.0011 MDMin: 185 10:28:33 -280.883342 0.0011 MDMin: 186 10:28:34 -280.883343 0.0011 MDMin: 187 10:28:34 -280.883343 0.0011 MDMin: 188 10:28:35 -280.883343 0.0011 MDMin: 189 10:28:35 -280.883344 0.0011 MDMin: 190 10:28:36 -280.883344 0.0011 MDMin: 191 10:28:37 -280.883344 0.0011 MDMin: 192 10:28:37 -280.883344 0.0011 MDMin: 193 10:28:38 -280.883344 0.0011 MDMin: 194 10:28:39 -280.883345 0.0011 MDMin: 195 10:28:39 -280.883345 0.0011 MDMin: 196 10:28:40 -280.883345 0.0011 MDMin: 197 10:28:41 -280.883345 0.0011 MDMin: 198 10:28:41 -280.883345 0.0010 MDMin: 199 10:28:42 -280.883346 0.0010 MDMin: 200 10:28:43 -280.883346 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 280.880586 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6457491348048165 Migration Energy: 0.4905469914518221 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:28:48 -446.342284 2.1299 MDMin: 1 10:28:49 -446.645219 1.4333 MDMin: 2 10:28:50 -446.967839 0.3617 MDMin: 3 10:28:51 -447.045208 0.1426 MDMin: 4 10:28:52 -447.056756 0.0637 MDMin: 5 10:28:52 -447.064837 0.0464 MDMin: 6 10:28:53 -447.070508 0.0547 MDMin: 7 10:28:54 -447.073449 0.0694 MDMin: 8 10:28:55 -447.074321 0.0237 MDMin: 9 10:28:55 -447.075260 0.0263 MDMin: 10 10:28:56 -447.076206 0.0459 MDMin: 11 10:28:57 -447.076946 0.0854 MDMin: 12 10:28:58 -447.077465 0.0573 MDMin: 13 10:28:58 -447.077801 0.0147 MDMin: 14 10:28:59 -447.078148 0.0115 MDMin: 15 10:29:00 -447.078582 0.0192 MDMin: 16 10:29:01 -447.079061 0.0480 MDMin: 17 10:29:01 -447.079415 0.0938 MDMin: 18 10:29:02 -447.079536 0.0098 MDMin: 19 10:29:03 -447.079724 0.0068 MDMin: 20 10:29:04 -447.079968 0.0075 MDMin: 21 10:29:04 -447.080252 0.0139 MDMin: 22 10:29:05 -447.080534 0.0385 MDMin: 23 10:29:06 -447.080678 0.0469 MDMin: 24 10:29:07 -447.080732 0.0094 MDMin: 25 10:29:08 -447.080836 0.0064 MDMin: 26 10:29:09 -447.080967 0.0094 MDMin: 27 10:29:10 -447.081126 0.0187 MDMin: 28 10:29:11 -447.081267 0.0396 MDMin: 29 10:29:12 -447.081337 0.0252 MDMin: 30 10:29:13 -447.081382 0.0044 MDMin: 31 10:29:13 -447.081451 0.0037 MDMin: 32 10:29:14 -447.081541 0.0050 MDMin: 33 10:29:15 -447.081651 0.0104 MDMin: 34 10:29:16 -447.081754 0.0261 MDMin: 35 10:29:16 -447.081809 0.0232 MDMin: 36 10:29:17 -447.081833 0.0035 MDMin: 37 10:29:18 -447.081877 0.0029 MDMin: 38 10:29:19 -447.081935 0.0033 MDMin: 39 10:29:19 -447.082005 0.0071 MDMin: 40 10:29:20 -447.082081 0.0176 MDMin: 41 10:29:21 -447.082126 0.0245 MDMin: 42 10:29:22 -447.082141 0.0054 MDMin: 43 10:29:22 -447.082172 0.0036 MDMin: 44 10:29:23 -447.082211 0.0048 MDMin: 45 10:29:24 -447.082256 0.0085 MDMin: 46 10:29:25 -447.082301 0.0161 MDMin: 47 10:29:26 -447.082326 0.0120 MDMin: 48 10:29:26 -447.082344 0.0028 MDMin: 49 10:29:27 -447.082368 0.0021 MDMin: 50 10:29:28 -447.082399 0.0030 MDMin: 51 10:29:29 -447.082437 0.0058 MDMin: 52 10:29:29 -447.082473 0.0127 MDMin: 53 10:29:30 -447.082497 0.0122 MDMin: 54 10:29:31 -447.082508 0.0015 MDMin: 55 10:29:32 -447.082526 0.0015 MDMin: 56 10:29:33 -447.082549 0.0015 MDMin: 57 10:29:33 -447.082580 0.0021 MDMin: 58 10:29:34 -447.082612 0.0061 MDMin: 59 10:29:35 -447.082644 0.0209 MDMin: 60 10:29:36 -447.082661 0.0177 MDMin: 61 10:29:36 -447.082666 0.0065 MDMin: 62 10:29:37 -447.082676 0.0034 MDMin: 63 10:29:38 -447.082690 0.0037 MDMin: 64 10:29:39 -447.082708 0.0061 MDMin: 65 10:29:39 -447.082725 0.0112 MDMin: 66 10:29:40 -447.082739 0.0116 MDMin: 67 10:29:41 -447.082746 0.0029 MDMin: 68 10:29:42 -447.082756 0.0021 MDMin: 69 10:29:42 -447.082770 0.0029 MDMin: 70 10:29:43 -447.082786 0.0056 MDMin: 71 10:29:44 -447.082802 0.0109 MDMin: 72 10:29:45 -447.082812 0.0089 MDMin: 73 10:29:46 -447.082819 0.0020 MDMin: 74 10:29:46 -447.082827 0.0016 MDMin: 75 10:29:47 -447.082839 0.0022 MDMin: 76 10:29:48 -447.082853 0.0045 MDMin: 77 10:29:49 -447.082868 0.0097 MDMin: 78 10:29:49 -447.082877 0.0095 MDMin: 79 10:29:50 -447.082882 0.0009 Optimization terminated successfully. Current function value: 447.080142 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6457165550528998 Migration Energy: 0.49122777993596856 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.48942354952268374, 0.6458309560576936] [6, 0.4905469914518221, 0.6457491348048165] [7, 0.49122777993596856, 0.6457165550528998] [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: [0.48942354952268374, 0.4905469914518221] Fitting Results: (array([ 0.49209018, -0.33332892]), 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: [0.4905469914518221, 0.49122777993596856] Fitting Results: (array([ 0.49238566, -0.39715163]), 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: [0.48942354952268374, 0.4905469914518221, 0.49122777993596856] Fitting Results: (array([ 0.49222264, -0.35185436]), array([3.38631373e-09]), 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: [0.6458309560576936, 0.6457491348048165] Fitting Results: (array([0.64563674, 0.02427664]), 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: [0.6457491348048165, 0.6457165550528998] Fitting Results: (array([0.64566114, 0.01900605]), 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: [0.6458309560576936, 0.6457491348048165, 0.6457165550528998] Fitting Results: (array([0.64564768, 0.02274677]), array([2.30937288e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.492385656412942, 0.00016301454973199903] Vacancy Formation Energy: [0.6456611438212934, 1.3462006734243914e-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" 0.492385656412942 "source-unit" "eV" "source-std-uncert-value" 0.00016301454973199903 } "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" 2.742623326555286 "source-unit" "angstrom" } "host-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "host-c" { "source-value" 4.478774474367866 "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" [ "Mg" ] } } { "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" 0.6456611438212934 "source-unit" "eV" "source-std-uncert-value" 1.3462006734243914e-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" 2.742623326555286 "source-unit" "angstrom" } "host-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "host-c" { "source-value" 4.478774474367866 "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" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.3086630267506656 "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" 2.742623326555286 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7426233265552855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.478774474367866 "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" [ "Mg" ] } } ]