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 IMD_EAM_Schopf_MgZn__MO_710767216198_002 hcp [3.0595247031799997, 5.17380035423] 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 23:03:27 -331.340931 0.7665 MDMin: 1 23:03:27 -331.416021 0.6934 MDMin: 2 23:03:27 -331.577753 0.5441 MDMin: 3 23:03:28 -331.692405 0.4720 MDMin: 4 23:03:28 -331.746997 0.4114 MDMin: 5 23:03:28 -331.861253 0.7145 MDMin: 6 23:03:28 -331.895382 0.4091 MDMin: 7 23:03:28 -331.912065 0.2041 MDMin: 8 23:03:29 -331.929828 0.1623 MDMin: 9 23:03:29 -331.946964 0.1759 MDMin: 10 23:03:29 -331.960645 0.3439 MDMin: 11 23:03:29 -331.967383 0.3631 MDMin: 12 23:03:30 -331.969798 0.1071 MDMin: 13 23:03:30 -331.973556 0.0974 MDMin: 14 23:03:30 -331.977396 0.0846 MDMin: 15 23:03:30 -331.983537 0.0777 MDMin: 16 23:03:30 -331.987957 0.0889 MDMin: 17 23:03:31 -331.991240 0.1972 MDMin: 18 23:03:31 -331.992875 0.1412 MDMin: 19 23:03:31 -331.993581 0.0568 MDMin: 20 23:03:31 -331.994683 0.0533 MDMin: 21 23:03:31 -331.996090 0.0488 MDMin: 22 23:03:32 -331.997767 0.0431 MDMin: 23 23:03:32 -331.999669 0.0365 MDMin: 24 23:03:32 -332.001687 0.0742 MDMin: 25 23:03:32 -332.003187 0.1593 MDMin: 26 23:03:33 -332.003496 0.0680 MDMin: 27 23:03:33 -332.004089 0.0272 MDMin: 28 23:03:33 -332.004812 0.0260 MDMin: 29 23:03:34 -332.005720 0.0244 MDMin: 30 23:03:34 -332.006809 0.0225 MDMin: 31 23:03:34 -332.008034 0.0374 MDMin: 32 23:03:34 -332.008147 0.1420 MDMin: 33 23:03:35 -332.008260 0.0784 MDMin: 34 23:03:35 -332.008425 0.0228 MDMin: 35 23:03:35 -332.008614 0.0158 MDMin: 36 23:03:35 -332.008809 0.0142 MDMin: 37 23:03:35 -332.009000 0.0281 MDMin: 38 23:03:36 -332.009163 0.0543 MDMin: 39 23:03:36 -332.009234 0.0236 MDMin: 40 23:03:36 -332.009295 0.0128 MDMin: 41 23:03:36 -332.009377 0.0125 MDMin: 42 23:03:37 -332.009482 0.0125 MDMin: 43 23:03:37 -332.009611 0.0121 MDMin: 44 23:03:37 -332.009155 0.0647 MDMin: 45 23:03:37 -332.010417 0.0526 MDMin: 46 23:03:37 -332.010435 0.0372 MDMin: 47 23:03:38 -332.010471 0.0142 MDMin: 48 23:03:38 -332.010525 0.0115 MDMin: 49 23:03:38 -332.010139 0.0647 MDMin: 50 23:03:38 -332.010996 0.0388 MDMin: 51 23:03:38 -332.011012 0.0255 MDMin: 52 23:03:39 -332.010953 0.0644 MDMin: 53 23:03:39 -332.011002 0.0327 MDMin: 54 23:03:39 -332.010906 0.0645 MDMin: 55 23:03:39 -332.011279 0.0301 MDMin: 56 23:03:39 -332.011292 0.0189 MDMin: 57 23:03:40 -332.011316 0.0103 MDMin: 58 23:03:40 -332.011005 0.0658 MDMin: 59 23:03:40 -332.011625 0.0323 MDMin: 60 23:03:40 -332.011635 0.0219 MDMin: 61 23:03:40 -332.011553 0.0642 MDMin: 62 23:03:41 -332.011594 0.0645 MDMin: 63 23:03:41 -332.011757 0.0233 MDMin: 64 23:03:41 -332.011766 0.0144 MDMin: 65 23:03:41 -332.011745 0.0650 MDMin: 66 23:03:41 -332.011986 0.0298 MDMin: 67 23:03:41 -332.011992 0.0208 MDMin: 68 23:03:42 -332.012004 0.0096 MDMin: 69 23:03:42 -332.011820 0.0667 MDMin: 70 23:03:42 -332.011914 0.0641 MDMin: 71 23:03:42 -332.012199 0.0212 MDMin: 72 23:03:42 -332.012205 0.0123 MDMin: 73 23:03:43 -332.012176 0.0661 MDMin: 74 23:03:43 -332.012260 0.0636 MDMin: 75 23:03:43 -332.012362 0.0208 MDMin: 76 23:03:43 -332.012366 0.0125 MDMin: 77 23:03:43 -332.012373 0.0094 MDMin: 78 23:03:44 -332.011859 0.0672 MDMin: 79 23:03:44 -332.012245 0.0641 MDMin: 80 23:03:44 -332.012552 0.0214 MDMin: 81 23:03:44 -332.012555 0.0125 MDMin: 82 23:03:45 -332.012271 0.0662 MDMin: 83 23:03:45 -332.012516 0.0636 MDMin: 84 23:03:45 -332.012683 0.0198 MDMin: 85 23:03:45 -332.012684 0.0122 MDMin: 86 23:03:46 -332.012472 0.0662 MDMin: 87 23:03:46 -332.012775 0.0636 MDMin: 88 23:03:46 -332.012800 0.0202 MDMin: 89 23:03:46 -332.012800 0.0126 MDMin: 90 23:03:47 -332.012656 0.0663 MDMin: 91 23:03:47 -332.012937 0.0266 MDMin: 92 23:03:47 -332.012921 0.0639 MDMin: 93 23:03:47 -332.012891 0.0271 MDMin: 94 23:03:47 -332.012890 0.0182 MDMin: 95 23:03:48 -332.012678 0.0666 MDMin: 96 23:03:48 -332.013028 0.0268 MDMin: 97 23:03:48 -332.013027 0.0203 MDMin: 98 23:03:48 -332.013025 0.0101 MDMin: 99 23:03:48 -332.012682 0.0677 MDMin: 100 23:03:49 -332.012767 0.0646 MDMin: 101 23:03:49 -332.013117 0.0185 MDMin: 102 23:03:49 -332.013115 0.0115 MDMin: 103 23:03:49 -332.012842 0.0668 MDMin: 104 23:03:50 -332.012990 0.0639 MDMin: 105 23:03:50 -332.013198 0.0197 MDMin: 106 23:03:50 -332.013195 0.0124 MDMin: 107 23:03:51 -332.012968 0.0667 MDMin: 108 23:03:51 -332.013174 0.0638 MDMin: 109 23:03:51 -332.013270 0.0201 MDMin: 110 23:03:52 -332.013267 0.0129 MDMin: 111 23:03:52 -332.013079 0.0667 MDMin: 112 23:03:52 -332.013339 0.0639 MDMin: 113 23:03:52 -332.013337 0.0203 MDMin: 114 23:03:52 -332.013332 0.0131 MDMin: 115 23:03:53 -332.013178 0.0667 MDMin: 116 23:03:53 -332.013430 0.0250 MDMin: 117 23:03:53 -332.013409 0.0643 MDMin: 118 23:03:53 -332.013380 0.0267 MDMin: 119 23:03:54 -332.013376 0.0186 MDMin: 120 23:03:54 -332.013149 0.0669 MDMin: 121 23:03:54 -332.013478 0.0255 MDMin: 122 23:03:55 -332.013476 0.0200 MDMin: 123 23:03:55 -332.013469 0.0106 MDMin: 124 23:03:55 -332.013104 0.0680 MDMin: 125 23:03:55 -332.013132 0.0650 MDMin: 126 23:03:56 -332.013523 0.0185 MDMin: 127 23:03:56 -332.013517 0.0116 MDMin: 128 23:03:56 -332.013180 0.0670 MDMin: 129 23:03:57 -332.013307 0.0642 MDMin: 130 23:03:57 -332.013571 0.0196 MDMin: 131 23:03:57 -332.013566 0.0127 MDMin: 132 23:03:58 -332.013254 0.0668 MDMin: 133 23:03:58 -332.013441 0.0641 MDMin: 134 23:03:58 -332.013615 0.0200 MDMin: 135 23:03:58 -332.013609 0.0131 MDMin: 136 23:03:58 -332.013315 0.0668 MDMin: 137 23:03:59 -332.013561 0.0641 MDMin: 138 23:03:59 -332.013656 0.0201 MDMin: 139 23:03:59 -332.013650 0.0133 MDMin: 140 23:03:59 -332.013370 0.0668 MDMin: 141 23:04:00 -332.013672 0.0642 MDMin: 142 23:04:00 -332.013693 0.0202 MDMin: 143 23:04:00 -332.013687 0.0134 MDMin: 144 23:04:01 -332.013418 0.0668 MDMin: 145 23:04:01 -332.013762 0.0239 MDMin: 146 23:04:01 -332.013695 0.0646 MDMin: 147 23:04:02 -332.013709 0.0263 MDMin: 148 23:04:02 -332.013704 0.0189 MDMin: 149 23:04:02 -332.013361 0.0668 MDMin: 150 23:04:03 -332.013785 0.0246 MDMin: 151 23:04:03 -332.013782 0.0198 MDMin: 152 23:04:03 -332.013763 0.0633 MDMin: 153 23:04:04 -332.013694 0.0650 MDMin: 154 23:04:04 -332.013811 0.0200 MDMin: 155 23:04:04 -332.013803 0.0132 MDMin: 156 23:04:05 -332.013692 0.0668 MDMin: 157 23:04:05 -332.013795 0.0647 MDMin: 158 23:04:05 -332.013832 0.0200 MDMin: 159 23:04:06 -332.013825 0.0133 MDMin: 160 23:04:06 -332.013683 0.0669 MDMin: 161 23:04:06 -332.013890 0.0645 MDMin: 162 23:04:07 -332.013856 0.0201 MDMin: 163 23:04:07 -332.013849 0.0134 MDMin: 164 23:04:07 -332.013699 0.0669 MDMin: 165 23:04:07 -332.013913 0.0235 MDMin: 166 23:04:07 -332.013889 0.0648 MDMin: 167 23:04:08 -332.013860 0.0261 MDMin: 168 23:04:08 -332.013854 0.0190 MDMin: 169 23:04:08 -332.013622 0.0669 MDMin: 170 23:04:08 -332.013926 0.0242 MDMin: 171 23:04:09 -332.013922 0.0198 MDMin: 172 23:04:09 -332.013910 0.0112 MDMin: 173 23:04:09 -332.013526 0.0681 MDMin: 174 23:04:09 -332.013494 0.0657 MDMin: 175 23:04:09 -332.013931 0.0184 MDMin: 176 23:04:10 -332.013903 0.0628 MDMin: 177 23:04:10 -332.013901 0.0613 MDMin: 178 23:04:10 -332.013968 0.0223 MDMin: 179 23:04:10 -332.013960 0.0147 MDMin: 180 23:04:11 -332.013903 0.0666 MDMin: 181 23:04:11 -332.013895 0.0644 MDMin: 182 23:04:11 -332.013978 0.0204 MDMin: 183 23:04:11 -332.013970 0.0138 MDMin: 184 23:04:12 -332.013857 0.0669 MDMin: 185 23:04:12 -332.013966 0.0645 MDMin: 186 23:04:12 -332.013993 0.0201 MDMin: 187 23:04:12 -332.013985 0.0136 MDMin: 188 23:04:13 -332.013848 0.0669 MDMin: 189 23:04:13 -332.014021 0.0646 MDMin: 190 23:04:13 -332.014007 0.0201 MDMin: 191 23:04:13 -332.013999 0.0136 MDMin: 192 23:04:13 -332.013838 0.0669 MDMin: 193 23:04:14 -332.014055 0.0230 MDMin: 194 23:04:14 -332.013998 0.0650 MDMin: 195 23:04:14 -332.014002 0.0260 MDMin: 196 23:04:14 -332.013995 0.0192 MDMin: 197 23:04:15 -332.013745 0.0668 MDMin: 198 23:04:15 -332.014059 0.0239 MDMin: 199 23:04:15 -332.014055 0.0197 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 332.003538 Iterations: 14 Function evaluations: 28 Formation Energy: 0.967181798484 Migration Energy: 0.570905704862 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:23 -575.133143 0.7677 MDMin: 1 23:04:24 -575.208470 0.6942 MDMin: 2 23:04:24 -575.370595 0.5433 MDMin: 3 23:04:24 -575.485251 0.4694 MDMin: 4 23:04:25 -575.539760 0.4120 MDMin: 5 23:04:25 -575.650581 0.7194 MDMin: 6 23:04:26 -575.682800 0.3957 MDMin: 7 23:04:26 -575.699296 0.2059 MDMin: 8 23:04:26 -575.716530 0.1625 MDMin: 9 23:04:27 -575.732996 0.1736 MDMin: 10 23:04:27 -575.746008 0.3380 MDMin: 11 23:04:27 -575.752465 0.3562 MDMin: 12 23:04:28 -575.754894 0.1078 MDMin: 13 23:04:28 -575.758548 0.0977 MDMin: 14 23:04:28 -575.762554 0.0867 MDMin: 15 23:04:29 -575.768712 0.0798 MDMin: 16 23:04:29 -575.773187 0.0758 MDMin: 17 23:04:29 -575.776577 0.1844 MDMin: 18 23:04:30 -575.778494 0.1898 MDMin: 19 23:04:30 -575.779052 0.0686 MDMin: 20 23:04:30 -575.780071 0.0537 MDMin: 21 23:04:31 -575.781373 0.0495 MDMin: 22 23:04:31 -575.782970 0.0443 MDMin: 23 23:04:32 -575.784820 0.0382 MDMin: 24 23:04:32 -575.786809 0.0750 MDMin: 25 23:04:32 -575.788416 0.1483 MDMin: 26 23:04:32 -575.788981 0.0290 MDMin: 27 23:04:33 -575.789770 0.0277 MDMin: 28 23:04:33 -575.790801 0.0260 MDMin: 29 23:04:33 -575.792070 0.0239 MDMin: 30 23:04:34 -575.793575 0.0214 MDMin: 31 23:04:34 -575.794370 0.1349 MDMin: 32 23:04:34 -575.794694 0.0355 MDMin: 33 23:04:35 -575.794949 0.0372 MDMin: 34 23:04:35 -575.795136 0.0467 MDMin: 35 23:04:35 -575.795281 0.0258 MDMin: 36 23:04:35 -575.795427 0.0246 MDMin: 37 23:04:36 -575.795586 0.0224 MDMin: 38 23:04:36 -575.795755 0.0318 MDMin: 39 23:04:36 -575.795920 0.0418 MDMin: 40 23:04:37 -575.796057 0.0429 MDMin: 41 23:04:37 -575.796166 0.0265 MDMin: 42 23:04:37 -575.796278 0.0182 MDMin: 43 23:04:38 -575.796406 0.0181 MDMin: 44 23:04:38 -575.796553 0.0227 MDMin: 45 23:04:39 -575.796708 0.0333 MDMin: 46 23:04:39 -575.796850 0.0408 MDMin: 47 23:04:39 -575.796706 0.0636 MDMin: 48 23:04:40 -575.797426 0.0346 MDMin: 49 23:04:40 -575.797470 0.0159 MDMin: 50 23:04:40 -575.797540 0.0119 MDMin: 51 23:04:41 -575.797393 0.0632 MDMin: 52 23:04:41 -575.798105 0.0410 MDMin: 53 23:04:41 -575.798137 0.0230 MDMin: 54 23:04:42 -575.798191 0.0114 MDMin: 55 23:04:42 -575.798266 0.0111 MDMin: 56 23:04:42 -575.797723 0.0641 MDMin: 57 23:04:43 -575.798811 0.0430 MDMin: 58 23:04:43 -575.798834 0.0268 MDMin: 59 23:04:43 -575.798798 0.0628 MDMin: 60 23:04:44 -575.798851 0.0348 MDMin: 61 23:04:44 -575.798776 0.0638 MDMin: 62 23:04:44 -575.799138 0.0307 MDMin: 63 23:04:45 -575.799157 0.0181 MDMin: 64 23:04:45 -575.799190 0.0103 MDMin: 65 23:04:45 -575.798990 0.0651 MDMin: 66 23:04:46 -575.799526 0.0345 MDMin: 67 23:04:46 -575.799540 0.0221 MDMin: 68 23:04:46 -575.799568 0.0102 MDMin: 69 23:04:47 -575.799490 0.0657 MDMin: 70 23:04:47 -575.799469 0.0626 MDMin: 71 23:04:47 -575.799834 0.0228 MDMin: 72 23:04:48 -575.799849 0.0121 MDMin: 73 23:04:48 -575.799874 0.0101 MDMin: 74 23:04:48 -575.799541 0.0660 MDMin: 75 23:04:49 -575.799770 0.0625 MDMin: 76 23:04:49 -575.800138 0.0238 MDMin: 77 23:04:49 -575.800150 0.0127 MDMin: 78 23:04:50 -575.800170 0.0099 MDMin: 79 23:04:50 -575.799678 0.0661 MDMin: 80 23:04:50 -575.799974 0.0626 MDMin: 81 23:04:51 -575.800402 0.0229 MDMin: 82 23:04:51 -575.800411 0.0124 MDMin: 83 23:04:51 -575.800282 0.0656 MDMin: 84 23:04:52 -575.800377 0.0625 MDMin: 85 23:04:52 -575.800570 0.0205 MDMin: 86 23:04:52 -575.800576 0.0118 MDMin: 87 23:04:53 -575.800588 0.0095 MDMin: 88 23:04:53 -575.800081 0.0666 MDMin: 89 23:04:53 -575.800494 0.0631 MDMin: 90 23:04:54 -575.800772 0.0217 MDMin: 91 23:04:54 -575.800777 0.0121 MDMin: 92 23:04:54 -575.800593 0.0658 MDMin: 93 23:04:55 -575.800840 0.0629 MDMin: 94 23:04:55 -575.800905 0.0200 MDMin: 95 23:04:55 -575.800909 0.0118 MDMin: 96 23:04:56 -575.800867 0.0660 MDMin: 97 23:04:56 -575.801053 0.0273 MDMin: 98 23:04:56 -575.801054 0.0197 MDMin: 99 23:04:57 -575.800938 0.0634 MDMin: 100 23:04:57 -575.801010 0.0300 MDMin: 101 23:04:57 -575.801012 0.0203 MDMin: 102 23:04:58 -575.800693 0.0667 MDMin: 103 23:04:58 -575.801166 0.0272 MDMin: 104 23:04:58 -575.801167 0.0196 MDMin: 105 23:04:58 -575.801168 0.0093 MDMin: 106 23:04:59 -575.800847 0.0671 MDMin: 107 23:04:59 -575.801145 0.0640 MDMin: 108 23:04:59 -575.801275 0.0188 MDMin: 109 23:05:00 -575.801275 0.0114 MDMin: 110 23:05:00 -575.801128 0.0663 MDMin: 111 23:05:00 -575.801395 0.0260 MDMin: 112 23:05:00 -575.801373 0.0637 MDMin: 113 23:05:01 -575.801353 0.0262 MDMin: 114 23:05:01 -575.801352 0.0171 MDMin: 115 23:05:01 -575.801204 0.0664 MDMin: 116 23:05:02 -575.801472 0.0264 MDMin: 117 23:05:02 -575.801471 0.0197 MDMin: 118 23:05:02 -575.801469 0.0098 MDMin: 119 23:05:03 -575.801269 0.0674 MDMin: 120 23:05:03 -575.801319 0.0642 MDMin: 121 23:05:03 -575.801548 0.0183 MDMin: 122 23:05:04 -575.801546 0.0112 MDMin: 123 23:05:04 -575.801478 0.0666 MDMin: 124 23:05:04 -575.801592 0.0636 MDMin: 125 23:05:05 -575.801616 0.0195 MDMin: 126 23:05:05 -575.801613 0.0121 MDMin: 127 23:05:05 -575.801608 0.0080 MDMin: 128 23:05:05 -575.801107 0.0676 MDMin: 129 23:05:06 -575.801484 0.0643 MDMin: 130 23:05:06 -575.801691 0.0187 MDMin: 131 23:05:06 -575.801688 0.0115 MDMin: 132 23:05:07 -575.801418 0.0664 MDMin: 133 23:05:07 -575.801717 0.0638 MDMin: 134 23:05:07 -575.801750 0.0195 MDMin: 135 23:05:08 -575.801746 0.0122 MDMin: 136 23:05:08 -575.801576 0.0663 MDMin: 137 23:05:08 -575.801833 0.0247 MDMin: 138 23:05:09 -575.801831 0.0190 MDMin: 139 23:05:09 -575.801685 0.0642 MDMin: 140 23:05:09 -575.801775 0.0279 MDMin: 141 23:05:10 -575.801664 0.0659 MDMin: 142 23:05:10 -575.801872 0.0261 MDMin: 143 23:05:10 -575.801869 0.0196 MDMin: 144 23:05:11 -575.801862 0.0099 MDMin: 145 23:05:11 -575.801642 0.0677 MDMin: 146 23:05:11 -575.801853 0.0647 MDMin: 147 23:05:12 -575.801910 0.0186 MDMin: 148 23:05:12 -575.801905 0.0116 MDMin: 149 23:05:12 -575.801793 0.0666 MDMin: 150 23:05:12 -575.801983 0.0241 MDMin: 151 23:05:13 -575.801980 0.0189 MDMin: 152 23:05:13 -575.801816 0.0645 MDMin: 153 23:05:13 -575.801922 0.0273 MDMin: 154 23:05:13 -575.801877 0.0660 MDMin: 155 23:05:14 -575.802012 0.0259 MDMin: 156 23:05:14 -575.802008 0.0198 MDMin: 157 23:05:14 -575.801999 0.0102 MDMin: 158 23:05:15 -575.801851 0.0678 MDMin: 159 23:05:15 -575.801953 0.0648 MDMin: 160 23:05:15 -575.802036 0.0185 MDMin: 161 23:05:15 -575.802030 0.0117 MDMin: 162 23:05:16 -575.801969 0.0667 MDMin: 163 23:05:16 -575.802100 0.0237 MDMin: 164 23:05:16 -575.802090 0.0643 MDMin: 165 23:05:17 -575.802053 0.0253 MDMin: 166 23:05:17 -575.802048 0.0178 MDMin: 167 23:05:17 -575.801984 0.0665 MDMin: 168 23:05:18 -575.802122 0.0245 MDMin: 169 23:05:18 -575.802118 0.0195 MDMin: 170 23:05:18 -575.802109 0.0105 MDMin: 171 23:05:18 -575.801979 0.0676 MDMin: 172 23:05:19 -575.801877 0.0649 MDMin: 173 23:05:19 -575.802138 0.0181 MDMin: 174 23:05:19 -575.802131 0.0114 MDMin: 175 23:05:19 -575.802061 0.0667 MDMin: 176 23:05:20 -575.802085 0.0641 MDMin: 177 23:05:20 -575.802163 0.0192 MDMin: 178 23:05:20 -575.802157 0.0125 MDMin: 179 23:05:21 -575.802144 0.0067 MDMin: 180 23:05:21 -575.801608 0.0679 MDMin: 181 23:05:21 -575.801869 0.0649 MDMin: 182 23:05:21 -575.802181 0.0175 MDMin: 183 23:05:22 -575.802164 0.0616 MDMin: 184 23:05:22 -575.802247 0.0286 MDMin: 185 23:05:22 -575.802231 0.0619 MDMin: 186 23:05:22 -575.802199 0.0279 MDMin: 187 23:05:23 -575.802193 0.0199 MDMin: 188 23:05:23 -575.802137 0.0659 MDMin: 189 23:05:23 -575.802256 0.0243 MDMin: 190 23:05:24 -575.802253 0.0197 MDMin: 191 23:05:24 -575.802242 0.0107 MDMin: 192 23:05:24 -575.802073 0.0650 MDMin: 193 23:05:24 -575.801876 0.0675 MDMin: 194 23:05:25 -575.802232 0.0210 MDMin: 195 23:05:25 -575.802225 0.0146 MDMin: 196 23:05:25 -575.801961 0.0659 MDMin: 197 23:05:26 -575.802287 0.0234 MDMin: 198 23:05:26 -575.802283 0.0189 MDMin: 199 23:05:26 -575.802273 0.0104 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 575.791380 Iterations: 15 Function evaluations: 30 Formation Energy: 0.966013073125 Migration Energy: 0.577710556647 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:05:32 -915.371464 0.7688 MDMin: 1 23:05:33 -915.446962 0.6950 MDMin: 2 23:05:33 -915.609408 0.5432 MDMin: 3 23:05:34 -915.724322 0.4679 MDMin: 4 23:05:34 -915.779470 0.4124 MDMin: 5 23:05:34 -915.889093 0.7228 MDMin: 6 23:05:35 -915.920327 0.3901 MDMin: 7 23:05:35 -915.936602 0.2063 MDMin: 8 23:05:35 -915.953483 0.1620 MDMin: 9 23:05:36 -915.969492 0.1720 MDMin: 10 23:05:36 -915.981991 0.3350 MDMin: 11 23:05:36 -915.988119 0.3486 MDMin: 12 23:05:37 -915.990462 0.1074 MDMin: 13 23:05:37 -915.993936 0.0973 MDMin: 14 23:05:37 -915.997549 0.0873 MDMin: 15 23:05:38 -916.003468 0.0803 MDMin: 16 23:05:38 -916.007720 0.0736 MDMin: 17 23:05:38 -916.010921 0.1743 MDMin: 18 23:05:38 -916.012822 0.2041 MDMin: 19 23:05:39 -916.013320 0.0864 MDMin: 20 23:05:39 -916.014256 0.0531 MDMin: 21 23:05:40 -916.015442 0.0491 MDMin: 22 23:05:40 -916.016917 0.0440 MDMin: 23 23:05:40 -916.018653 0.0380 MDMin: 24 23:05:41 -916.020572 0.0611 MDMin: 25 23:05:41 -916.022307 0.1408 MDMin: 26 23:05:41 -916.023050 0.0443 MDMin: 27 23:05:42 -916.023695 0.0271 MDMin: 28 23:05:42 -916.024554 0.0256 MDMin: 29 23:05:42 -916.025645 0.0237 MDMin: 30 23:05:43 -916.026963 0.0215 MDMin: 31 23:05:43 -916.028480 0.0427 MDMin: 32 23:05:44 -916.029400 0.1351 MDMin: 33 23:05:44 -916.029591 0.0591 MDMin: 34 23:05:44 -916.029816 0.0187 MDMin: 35 23:05:45 -916.030077 0.0204 MDMin: 36 23:05:45 -916.030354 0.0283 MDMin: 37 23:05:45 -916.030618 0.0594 MDMin: 38 23:05:46 -916.030797 0.0575 MDMin: 39 23:05:46 -916.030896 0.0143 MDMin: 40 23:05:46 -916.031023 0.0141 MDMin: 41 23:05:47 -916.031185 0.0139 MDMin: 42 23:05:47 -916.031381 0.0137 MDMin: 43 23:05:48 -916.031610 0.0185 MDMin: 44 23:05:48 -916.031858 0.0336 MDMin: 45 23:05:48 -916.031668 0.0636 MDMin: 46 23:05:49 -916.032511 0.0292 MDMin: 47 23:05:49 -916.032577 0.0128 MDMin: 48 23:05:49 -916.032556 0.0635 MDMin: 49 23:05:50 -916.033173 0.0408 MDMin: 50 23:05:50 -916.033219 0.0199 MDMin: 51 23:05:51 -916.033292 0.0124 MDMin: 52 23:05:51 -916.033372 0.0641 MDMin: 53 23:05:51 -916.033878 0.0440 MDMin: 54 23:05:51 -916.033914 0.0234 MDMin: 55 23:05:52 -916.033974 0.0117 MDMin: 56 23:05:52 -916.033925 0.0628 MDMin: 57 23:05:53 -916.034013 0.0653 MDMin: 58 23:05:53 -916.034288 0.0321 MDMin: 59 23:05:53 -916.034317 0.0162 MDMin: 60 23:05:54 -916.034361 0.0651 MDMin: 61 23:05:54 -916.034716 0.0361 MDMin: 62 23:05:54 -916.034739 0.0202 MDMin: 63 23:05:55 -916.034778 0.0108 MDMin: 64 23:05:55 -916.034834 0.0108 MDMin: 65 23:05:56 -916.034236 0.0655 MDMin: 66 23:05:56 -916.035258 0.0636 MDMin: 67 23:05:56 -916.035326 0.0300 MDMin: 68 23:05:57 -916.035347 0.0144 MDMin: 69 23:05:57 -916.035383 0.0106 MDMin: 70 23:05:58 -916.034878 0.0654 MDMin: 71 23:05:58 -916.035620 0.0634 MDMin: 72 23:05:58 -916.035751 0.0260 MDMin: 73 23:05:58 -916.035768 0.0130 MDMin: 74 23:05:59 -916.035713 0.0656 MDMin: 75 23:05:59 -916.036033 0.0323 MDMin: 76 23:05:59 -916.036045 0.0203 MDMin: 77 23:06:00 -916.035941 0.0634 MDMin: 78 23:06:00 -916.036034 0.0348 MDMin: 79 23:06:01 -916.035985 0.0658 MDMin: 80 23:06:01 -916.036265 0.0298 MDMin: 81 23:06:01 -916.036274 0.0179 MDMin: 82 23:06:02 -916.036290 0.0101 MDMin: 83 23:06:02 -916.036080 0.0668 MDMin: 84 23:06:03 -916.036555 0.0331 MDMin: 85 23:06:03 -916.036563 0.0216 MDMin: 86 23:06:03 -916.036446 0.0640 MDMin: 87 23:06:04 -916.036538 0.0331 MDMin: 88 23:06:04 -916.036494 0.0661 MDMin: 89 23:06:04 -916.036740 0.0290 MDMin: 90 23:06:05 -916.036745 0.0181 MDMin: 91 23:06:05 -916.036755 0.0097 MDMin: 92 23:06:05 -916.036541 0.0672 MDMin: 93 23:06:06 -916.036980 0.0313 MDMin: 94 23:06:06 -916.036971 0.0643 MDMin: 95 23:06:06 -916.036952 0.0274 MDMin: 96 23:06:07 -916.036956 0.0155 MDMin: 97 23:06:07 -916.036838 0.0667 MDMin: 98 23:06:08 -916.037149 0.0296 MDMin: 99 23:06:08 -916.037152 0.0200 MDMin: 100 23:06:08 -916.037157 0.0092 MDMin: 101 23:06:09 -916.036978 0.0675 MDMin: 102 23:06:09 -916.037082 0.0643 MDMin: 103 23:06:09 -916.037321 0.0208 MDMin: 104 23:06:10 -916.037323 0.0118 MDMin: 105 23:06:10 -916.037328 0.0090 MDMin: 106 23:06:11 -916.036787 0.0674 MDMin: 107 23:06:11 -916.037119 0.0641 MDMin: 108 23:06:11 -916.037503 0.0219 MDMin: 109 23:06:12 -916.037504 0.0122 MDMin: 110 23:06:12 -916.037270 0.0666 MDMin: 111 23:06:12 -916.037424 0.0638 MDMin: 112 23:06:13 -916.037628 0.0199 MDMin: 113 23:06:13 -916.037629 0.0119 MDMin: 114 23:06:13 -916.037506 0.0666 MDMin: 115 23:06:14 -916.037722 0.0638 MDMin: 116 23:06:14 -916.037744 0.0203 MDMin: 117 23:06:14 -916.037743 0.0121 MDMin: 118 23:06:15 -916.037730 0.0667 MDMin: 119 23:06:15 -916.037876 0.0274 MDMin: 120 23:06:16 -916.037875 0.0196 MDMin: 121 23:06:16 -916.037726 0.0644 MDMin: 122 23:06:16 -916.037826 0.0303 MDMin: 123 23:06:17 -916.037820 0.0666 MDMin: 124 23:06:17 -916.037961 0.0272 MDMin: 125 23:06:17 -916.037959 0.0188 MDMin: 126 23:06:18 -916.037956 0.0090 MDMin: 127 23:06:18 -916.037775 0.0680 MDMin: 128 23:06:19 -916.038001 0.0649 MDMin: 129 23:06:19 -916.038059 0.0192 MDMin: 130 23:06:19 -916.038056 0.0116 MDMin: 131 23:06:19 -916.038030 0.0671 MDMin: 132 23:06:20 -916.038171 0.0263 MDMin: 133 23:06:20 -916.038166 0.0646 MDMin: 134 23:06:20 -916.038129 0.0265 MDMin: 135 23:06:21 -916.038126 0.0170 MDMin: 136 23:06:21 -916.038053 0.0671 MDMin: 137 23:06:21 -916.038244 0.0267 MDMin: 138 23:06:22 -916.038242 0.0197 MDMin: 139 23:06:22 -916.038237 0.0098 MDMin: 140 23:06:22 -916.038070 0.0680 MDMin: 141 23:06:23 -916.038026 0.0650 MDMin: 142 23:06:23 -916.038317 0.0183 MDMin: 143 23:06:23 -916.038313 0.0113 MDMin: 144 23:06:24 -916.038248 0.0671 MDMin: 145 23:06:24 -916.038267 0.0644 MDMin: 146 23:06:24 -916.038385 0.0194 MDMin: 147 23:06:25 -916.038380 0.0118 MDMin: 148 23:06:25 -916.038372 0.0066 MDMin: 149 23:06:25 -916.037820 0.0680 MDMin: 150 23:06:26 -916.038112 0.0650 MDMin: 151 23:06:26 -916.038459 0.0190 MDMin: 152 23:06:26 -916.038455 0.0116 MDMin: 153 23:06:27 -916.038106 0.0668 MDMin: 154 23:06:27 -916.038319 0.0644 MDMin: 155 23:06:27 -916.038520 0.0193 MDMin: 156 23:06:28 -916.038515 0.0118 MDMin: 157 23:06:28 -916.038233 0.0666 MDMin: 158 23:06:28 -916.038522 0.0643 MDMin: 159 23:06:29 -916.038576 0.0197 MDMin: 160 23:06:29 -916.038571 0.0123 MDMin: 161 23:06:29 -916.038352 0.0666 MDMin: 162 23:06:30 -916.038659 0.0249 MDMin: 163 23:06:30 -916.038625 0.0646 MDMin: 164 23:06:30 -916.038612 0.0262 MDMin: 165 23:06:30 -916.038607 0.0177 MDMin: 166 23:06:31 -916.038339 0.0667 MDMin: 167 23:06:31 -916.038700 0.0254 MDMin: 168 23:06:31 -916.038696 0.0195 MDMin: 169 23:06:32 -916.038688 0.0101 MDMin: 170 23:06:32 -916.038317 0.0677 MDMin: 171 23:06:32 -916.038404 0.0653 MDMin: 172 23:06:33 -916.038738 0.0181 MDMin: 173 23:06:33 -916.038732 0.0111 MDMin: 174 23:06:33 -916.038423 0.0667 MDMin: 175 23:06:34 -916.038610 0.0645 MDMin: 176 23:06:34 -916.038781 0.0192 MDMin: 177 23:06:34 -916.038774 0.0120 MDMin: 178 23:06:35 -916.038517 0.0666 MDMin: 179 23:06:35 -916.038780 0.0644 MDMin: 180 23:06:35 -916.038820 0.0196 MDMin: 181 23:06:36 -916.038814 0.0124 MDMin: 182 23:06:36 -916.038601 0.0665 MDMin: 183 23:06:36 -916.038888 0.0242 MDMin: 184 23:06:36 -916.038859 0.0647 MDMin: 185 23:06:37 -916.038840 0.0258 MDMin: 186 23:06:37 -916.038835 0.0179 MDMin: 187 23:06:37 -916.038572 0.0666 MDMin: 188 23:06:38 -916.038915 0.0249 MDMin: 189 23:06:38 -916.038911 0.0195 MDMin: 190 23:06:38 -916.038901 0.0103 MDMin: 191 23:06:39 -916.038531 0.0676 MDMin: 192 23:06:39 -916.038601 0.0654 MDMin: 193 23:06:39 -916.038937 0.0180 MDMin: 194 23:06:40 -916.038930 0.0111 MDMin: 195 23:06:40 -916.038599 0.0666 MDMin: 196 23:06:40 -916.038789 0.0646 MDMin: 197 23:06:41 -916.038968 0.0191 MDMin: 198 23:06:41 -916.038961 0.0121 MDMin: 199 23:06:41 -916.038670 0.0664 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 916.028404 Iterations: 15 Function evaluations: 30 Formation Energy: 0.965481911629 Migration Energy: 0.580466369882 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5709057048619002, 0.9671817984836935] [6, 0.5777105566470482, 0.9660130731251684] [7, 0.5804663698817194, 0.9654819116292401] [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: [0.5709057048619002, 0.5777105566470482] Fitting Results: (array([ 0.58705788, -2.01902196]), 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: [0.5777105566470482, 0.5804663698817194] Fitting Results: (array([ 0.58515342, -1.60765898]), 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: [0.5709057048619002, 0.5777105566470482, 0.5804663698817194] Fitting Results: (array([ 0.58620412, -1.8996181 ]), array([1.4067831e-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: [0.9671817984836935, 0.9660130731251684] Fitting Results: (array([0.96440768, 0.34676467]), 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: [0.9660130731251684, 0.9654819116292401] Fitting Results: (array([0.96457852, 0.30986372]), 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: [0.9671817984836935, 0.9660130731251684, 0.9654819116292401] Fitting Results: (array([0.96448427, 0.33605365]), array([1.13201368e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5851534223123415, 0.0010507300828780002] Vacancy Formation Energy: [0.9645785188487637, 9.4451310926712e-05] FIRE Uncertainty: 6.13929898918e-06 [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" 0.5851534223123415 "source-unit" "eV" "source-std-uncert-value" 0.0010507300828780002 } "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" 3.0595247031799997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.17380035423 "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" 0.9645785188487637 "source-unit" "eV" "source-std-uncert-value" 9.4451310926712e-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" 3.0595247031799997 "source-unit" "angstrom" } "host-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "host-c" { "source-value" 5.17380035423 "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" -2.679049202616977 "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" 3.0595247031799997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0595247031799997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.17380035423 "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" ] } } ]