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 MEAM_LAMMPS_KimLeeBaskes_2006_Zr__MO_392493010449_001 hcp [3.199999995308461, 5.225578110276197] 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 10:34:54 -1579.908436 1.5978 MDMin: 1 10:34:54 -1579.994944 1.2274 MDMin: 2 10:34:54 -1580.222755 0.7122 MDMin: 3 10:34:54 -1580.419065 0.9158 MDMin: 4 10:34:55 -1580.549726 0.7854 MDMin: 5 10:34:55 -1580.631174 0.5088 MDMin: 6 10:34:55 -1580.679966 0.5567 MDMin: 7 10:34:55 -1580.703922 0.6849 MDMin: 8 10:34:56 -1580.716546 0.7914 MDMin: 9 10:34:56 -1580.722478 0.6975 MDMin: 10 10:34:56 -1580.726948 0.9018 MDMin: 11 10:34:56 -1580.728417 0.8232 MDMin: 12 10:34:56 -1580.728671 0.8208 MDMin: 13 10:34:57 -1580.735892 0.6938 MDMin: 14 10:34:58 -1580.734165 0.5040 MDMin: 15 10:34:59 -1580.743000 0.3459 MDMin: 16 10:35:00 -1580.744163 0.3306 MDMin: 17 10:35:01 -1580.744472 0.3365 MDMin: 18 10:35:02 -1580.744633 0.3054 MDMin: 19 10:35:03 -1580.744772 0.2343 MDMin: 20 10:35:04 -1580.745632 0.2330 MDMin: 21 10:35:06 -1580.745784 0.2575 MDMin: 22 10:35:06 -1580.745757 0.3013 MDMin: 23 10:35:07 -1580.745451 0.3296 MDMin: 24 10:35:08 -1580.745374 0.2834 MDMin: 25 10:35:10 -1580.745790 0.2391 MDMin: 26 10:35:11 -1580.745736 0.1734 MDMin: 27 10:35:12 -1580.745481 0.1218 MDMin: 28 10:35:13 -1580.745463 0.1240 MDMin: 29 10:35:14 -1580.745524 0.0630 MDMin: 30 10:35:15 -1580.745410 0.0448 MDMin: 31 10:35:16 -1580.745238 0.0528 MDMin: 32 10:35:17 -1580.745018 0.1158 MDMin: 33 10:35:18 -1580.745011 0.0394 MDMin: 34 10:35:19 -1580.744930 0.0392 MDMin: 35 10:35:20 -1580.744809 0.0396 MDMin: 36 10:35:20 -1580.744636 0.0480 MDMin: 37 10:35:21 -1580.744516 0.0878 MDMin: 38 10:35:22 -1580.744460 0.0389 MDMin: 39 10:35:23 -1580.744353 0.0384 MDMin: 40 10:35:24 -1580.744181 0.0374 MDMin: 41 10:35:25 -1580.743923 0.0352 MDMin: 42 10:35:26 -1580.743589 0.0708 MDMin: 43 10:35:26 -1580.743418 0.0850 MDMin: 44 10:35:27 -1580.743383 0.0362 MDMin: 45 10:35:28 -1580.743243 0.0333 MDMin: 46 10:35:29 -1580.743082 0.0279 MDMin: 47 10:35:29 -1580.742905 0.0325 MDMin: 48 10:35:31 -1580.742704 0.0357 MDMin: 49 10:35:32 -1580.742521 0.0389 MDMin: 50 10:35:33 -1580.742336 0.0410 MDMin: 51 10:35:33 -1580.742144 0.0490 MDMin: 52 10:35:34 -1580.741921 0.0617 MDMin: 53 10:35:36 -1580.741695 0.0812 MDMin: 54 10:35:37 -1580.741464 0.1106 MDMin: 55 10:35:37 -1580.741242 0.1536 MDMin: 56 10:35:38 -1580.741008 0.2131 MDMin: 57 10:35:39 -1580.740759 0.2801 MDMin: 58 10:35:40 -1580.740468 0.3075 MDMin: 59 10:35:40 -1580.740137 0.2446 MDMin: 60 10:35:41 -1580.739746 0.1471 MDMin: 61 10:35:41 -1580.739655 0.1079 MDMin: 62 10:35:42 -1580.739287 0.0622 MDMin: 63 10:35:43 -1580.738842 0.0544 MDMin: 64 10:35:43 -1580.738763 0.0320 MDMin: 65 10:35:44 -1580.738600 0.0362 MDMin: 66 10:35:45 -1580.738330 0.0435 MDMin: 67 10:35:46 -1580.738028 0.0559 MDMin: 68 10:35:47 -1580.737750 0.0738 MDMin: 69 10:35:48 -1580.737535 0.0982 MDMin: 70 10:35:49 -1580.737296 0.1354 MDMin: 71 10:35:50 -1580.737027 0.1923 MDMin: 72 10:35:51 -1580.736716 0.2564 MDMin: 73 10:35:52 -1580.736363 0.2751 MDMin: 74 10:35:52 -1580.735841 0.2076 MDMin: 75 10:35:53 -1580.735197 0.1289 MDMin: 76 10:35:54 -1580.735541 0.1069 MDMin: 77 10:35:54 -1580.735295 0.0689 MDMin: 78 10:35:55 -1580.734985 0.0447 MDMin: 79 10:35:56 -1580.734684 0.0633 MDMin: 80 10:35:57 -1580.734458 0.0677 MDMin: 81 10:35:58 -1580.734241 0.0987 MDMin: 82 10:35:58 -1580.733992 0.1551 MDMin: 83 10:35:59 -1580.733724 0.2408 MDMin: 84 10:36:00 -1580.733449 0.2968 MDMin: 85 10:36:01 -1580.733142 0.2317 MDMin: 86 10:36:02 -1580.732768 0.1500 MDMin: 87 10:36:03 -1580.732629 0.1129 MDMin: 88 10:36:03 -1580.732590 0.0511 MDMin: 89 10:36:04 -1580.732374 0.0367 MDMin: 90 10:36:05 -1580.732052 0.0272 MDMin: 91 10:36:05 -1580.731642 0.0567 MDMin: 92 10:36:07 -1580.731341 0.0840 MDMin: 93 10:36:07 -1580.731273 0.0280 MDMin: 94 10:36:08 -1580.731077 0.0217 MDMin: 95 10:36:09 -1580.730831 0.0233 MDMin: 96 10:36:10 -1580.730560 0.0407 MDMin: 97 10:36:10 -1580.730344 0.0412 MDMin: 98 10:36:11 -1580.730209 0.0276 MDMin: 99 10:36:12 -1580.730029 0.0306 MDMin: 100 10:36:13 -1580.729787 0.0359 MDMin: 101 10:36:14 -1580.729465 0.0449 MDMin: 102 10:36:15 -1580.729184 0.0569 MDMin: 103 10:36:15 -1580.729149 0.0704 MDMin: 104 10:36:16 -1580.729032 0.0909 MDMin: 105 10:36:17 -1580.728809 0.1253 MDMin: 106 10:36:19 -1580.728493 0.1772 MDMin: 107 10:36:19 -1580.728011 0.2343 MDMin: 108 10:36:20 -1580.727196 0.2577 MDMin: 109 10:36:21 -1580.726309 0.2262 MDMin: 110 10:36:22 -1580.727198 0.1792 MDMin: 111 10:36:22 -1580.727501 0.1392 MDMin: 112 10:36:23 -1580.727409 0.0988 MDMin: 113 10:36:24 -1580.727208 0.0642 MDMin: 114 10:36:25 -1580.727069 0.0587 MDMin: 115 10:36:26 -1580.726989 0.0400 MDMin: 116 10:36:27 -1580.726863 0.0314 MDMin: 117 10:36:27 -1580.726702 0.0406 MDMin: 118 10:36:28 -1580.726530 0.0526 MDMin: 119 10:36:29 -1580.726388 0.0584 MDMin: 120 10:36:29 -1580.726276 0.0641 MDMin: 121 10:36:30 -1580.726153 0.0814 MDMin: 122 10:36:31 -1580.725993 0.1105 MDMin: 123 10:36:31 -1580.725790 0.1554 MDMin: 124 10:36:32 -1580.725499 0.2098 MDMin: 125 10:36:33 -1580.725037 0.2461 MDMin: 126 10:36:34 -1580.724490 0.2372 MDMin: 127 10:36:35 -1580.724396 0.1980 MDMin: 128 10:36:36 -1580.725370 0.1589 MDMin: 129 10:36:36 -1580.725467 0.1179 MDMin: 130 10:36:37 -1580.725251 0.0789 MDMin: 131 10:36:38 -1580.725158 0.0636 MDMin: 132 10:36:39 -1580.725355 0.0439 MDMin: 133 10:36:40 -1580.725263 0.0335 MDMin: 134 10:36:41 -1580.725073 0.0336 MDMin: 135 10:36:42 -1580.724860 0.0455 MDMin: 136 10:36:43 -1580.724777 0.0419 MDMin: 137 10:36:44 -1580.724702 0.0212 MDMin: 138 10:36:45 -1580.724570 0.0245 MDMin: 139 10:36:46 -1580.724403 0.0321 MDMin: 140 10:36:46 -1580.724237 0.0510 MDMin: 141 10:36:48 -1580.724130 0.0323 MDMin: 142 10:36:48 -1580.724037 0.0194 MDMin: 143 10:36:49 -1580.723907 0.0171 MDMin: 144 10:36:50 -1580.723736 0.0260 MDMin: 145 10:36:51 -1580.723541 0.0342 MDMin: 146 10:36:52 -1580.723479 0.0224 MDMin: 147 10:36:52 -1580.723421 0.0176 MDMin: 148 10:36:53 -1580.723296 0.0178 MDMin: 149 10:36:54 -1580.723105 0.0214 MDMin: 150 10:36:55 -1580.722859 0.0379 MDMin: 151 10:36:55 -1580.722826 0.0274 MDMin: 152 10:36:56 -1580.722807 0.0194 MDMin: 153 10:36:56 -1580.722688 0.0200 MDMin: 154 10:36:57 -1580.722521 0.0211 MDMin: 155 10:36:58 -1580.722317 0.0288 MDMin: 156 10:36:59 -1580.722230 0.0256 MDMin: 157 10:37:00 -1580.722177 0.0255 MDMin: 158 10:37:00 -1580.722071 0.0278 MDMin: 159 10:37:01 -1580.721929 0.0320 MDMin: 160 10:37:01 -1580.721774 0.0387 MDMin: 161 10:37:03 -1580.721643 0.0478 MDMin: 162 10:37:03 -1580.721545 0.0581 MDMin: 163 10:37:05 -1580.721451 0.0725 MDMin: 164 10:37:05 -1580.721337 0.0964 MDMin: 165 10:37:06 -1580.721203 0.1349 MDMin: 166 10:37:07 -1580.721034 0.1879 MDMin: 167 10:37:08 -1580.720785 0.2355 MDMin: 168 10:37:09 -1580.720347 0.2399 MDMin: 169 10:37:10 -1580.719839 0.2015 MDMin: 170 10:37:11 -1580.720957 0.1659 MDMin: 171 10:37:11 -1580.721109 0.1265 MDMin: 172 10:37:12 -1580.720884 0.0820 MDMin: 173 10:37:13 -1580.720537 0.0789 MDMin: 174 10:37:14 -1580.721003 0.0425 MDMin: 175 10:37:15 -1580.720950 0.0330 MDMin: 176 10:37:16 -1580.720789 0.0249 MDMin: 177 10:37:17 -1580.720567 0.0437 MDMin: 178 10:37:17 -1580.720470 0.0508 MDMin: 179 10:37:18 -1580.720458 0.0314 MDMin: 180 10:37:19 -1580.720357 0.0351 MDMin: 181 10:37:20 -1580.720225 0.0418 MDMin: 182 10:37:21 -1580.720079 0.0531 MDMin: 183 10:37:22 -1580.719954 0.0683 MDMin: 184 10:37:23 -1580.719879 0.0850 MDMin: 185 10:37:23 -1580.719802 0.1085 MDMin: 186 10:37:24 -1580.719696 0.1455 MDMin: 187 10:37:25 -1580.719543 0.1951 MDMin: 188 10:37:26 -1580.719285 0.2350 MDMin: 189 10:37:26 -1580.718782 0.2301 MDMin: 190 10:37:27 -1580.718470 0.1932 MDMin: 191 10:37:28 -1580.719788 0.1632 MDMin: 192 10:37:29 -1580.719757 0.1211 MDMin: 193 10:37:29 -1580.719367 0.0723 MDMin: 194 10:37:30 -1580.718768 0.1002 MDMin: 195 10:37:31 -1580.719714 0.0404 MDMin: 196 10:37:32 -1580.719610 0.0315 MDMin: 197 10:37:32 -1580.719445 0.0256 MDMin: 198 10:37:33 -1580.719224 0.0663 MDMin: 199 10:37:33 -1580.719093 0.0866 MDMin: 200 10:37:34 -1580.719070 0.0262 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1580.705331 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0900338752312564 Migration Energy: 0.844635218464191 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:37:36 -2737.428986 1.5988 MDMin: 1 10:37:37 -2737.515382 1.2290 MDMin: 2 10:37:38 -2737.742502 0.7147 MDMin: 3 10:37:38 -2737.942218 0.9014 MDMin: 4 10:37:39 -2738.076975 0.7852 MDMin: 5 10:37:40 -2738.158426 0.5200 MDMin: 6 10:37:41 -2738.205495 0.5669 MDMin: 7 10:37:42 -2738.228603 0.6468 MDMin: 8 10:37:43 -2738.241231 0.7428 MDMin: 9 10:37:44 -2738.247155 0.6970 MDMin: 10 10:37:45 -2738.251518 0.8932 MDMin: 11 10:37:45 -2738.253242 0.8184 MDMin: 12 10:37:46 -2738.253170 0.8246 MDMin: 13 10:37:47 -2738.260780 0.6950 MDMin: 14 10:37:48 -2738.258500 0.4810 MDMin: 15 10:37:49 -2738.268663 0.3445 MDMin: 16 10:37:50 -2738.269702 0.3261 MDMin: 17 10:37:50 -2738.270062 0.3371 MDMin: 18 10:37:51 -2738.270330 0.2954 MDMin: 19 10:37:52 -2738.270702 0.2297 MDMin: 20 10:37:53 -2738.271214 0.2174 MDMin: 21 10:37:54 -2738.271329 0.2451 MDMin: 22 10:37:56 -2738.271376 0.2858 MDMin: 23 10:37:56 -2738.271276 0.3325 MDMin: 24 10:37:57 -2738.271347 0.3080 MDMin: 25 10:37:58 -2738.271452 0.2604 MDMin: 26 10:37:58 -2738.271454 0.1962 MDMin: 27 10:37:59 -2738.271355 0.1307 MDMin: 28 10:38:00 -2738.271354 0.1065 MDMin: 29 10:38:01 -2738.271308 0.0787 MDMin: 30 10:38:01 -2738.271232 0.0552 MDMin: 31 10:38:02 -2738.271097 0.0688 MDMin: 32 10:38:03 -2738.271011 0.1159 MDMin: 33 10:38:04 -2738.270964 0.0407 MDMin: 34 10:38:06 -2738.270874 0.0410 MDMin: 35 10:38:07 -2738.270734 0.0411 MDMin: 36 10:38:08 -2738.270527 0.0406 MDMin: 37 10:38:09 -2738.270292 0.1201 MDMin: 38 10:38:09 -2738.270256 0.0386 MDMin: 39 10:38:10 -2738.270158 0.0379 MDMin: 40 10:38:10 -2738.269985 0.0360 MDMin: 41 10:38:11 -2738.269732 0.0367 MDMin: 42 10:38:11 -2738.269446 0.0821 MDMin: 43 10:38:12 -2738.269372 0.0297 MDMin: 44 10:38:12 -2738.269203 0.0280 MDMin: 45 10:38:13 -2738.268938 0.0281 MDMin: 46 10:38:14 -2738.268575 0.0357 MDMin: 47 10:38:14 -2738.268262 0.0789 MDMin: 48 10:38:15 -2738.268132 0.0476 MDMin: 49 10:38:15 -2738.267951 0.0565 MDMin: 50 10:38:16 -2738.267687 0.0744 MDMin: 51 10:38:16 -2738.267380 0.1076 MDMin: 52 10:38:17 -2738.267069 0.1616 MDMin: 53 10:38:17 -2738.266781 0.2346 MDMin: 54 10:38:18 -2738.266485 0.3000 MDMin: 55 10:38:18 -2738.266162 0.2979 MDMin: 56 10:38:19 -2738.265696 0.2024 MDMin: 57 10:38:20 -2738.265081 0.1231 MDMin: 58 10:38:21 -2738.265446 0.0960 MDMin: 59 10:38:21 -2738.265177 0.0624 MDMin: 60 10:38:22 -2738.264756 0.0304 MDMin: 61 10:38:23 -2738.264122 0.0399 MDMin: 62 10:38:23 -2738.263465 0.0660 MDMin: 63 10:38:24 -2738.263738 0.0606 MDMin: 64 10:38:25 -2738.263504 0.0783 MDMin: 65 10:38:25 -2738.263180 0.1138 MDMin: 66 10:38:26 -2738.262802 0.1765 MDMin: 67 10:38:27 -2738.262316 0.2559 MDMin: 68 10:38:28 -2738.261531 0.2854 MDMin: 69 10:38:28 -2738.260026 0.2237 MDMin: 70 10:38:29 -2738.260967 0.1658 MDMin: 71 10:38:30 -2738.261174 0.1321 MDMin: 72 10:38:30 -2738.260968 0.0873 MDMin: 73 10:38:31 -2738.260642 0.0467 MDMin: 74 10:38:31 -2738.260281 0.0761 MDMin: 75 10:38:32 -2738.260089 0.0846 MDMin: 76 10:38:33 -2738.259943 0.1182 MDMin: 77 10:38:33 -2738.259748 0.1766 MDMin: 78 10:38:34 -2738.259532 0.2602 MDMin: 79 10:38:34 -2738.259298 0.3035 MDMin: 80 10:38:35 -2738.259025 0.1918 MDMin: 81 10:38:35 -2738.258595 0.2630 MDMin: 82 10:38:36 -2738.258969 0.0717 MDMin: 83 10:38:36 -2738.258802 0.0722 MDMin: 84 10:38:37 -2738.258629 0.0872 MDMin: 85 10:38:37 -2738.258510 0.0562 MDMin: 86 10:38:38 -2738.258413 0.0370 MDMin: 87 10:38:39 -2738.258248 0.0303 MDMin: 88 10:38:39 -2738.257975 0.0439 MDMin: 89 10:38:40 -2738.257691 0.0623 MDMin: 90 10:38:40 -2738.257851 0.0391 MDMin: 91 10:38:41 -2738.257820 0.0275 MDMin: 92 10:38:42 -2738.257639 0.0338 MDMin: 93 10:38:43 -2738.257315 0.0495 MDMin: 94 10:38:43 -2738.257105 0.0561 MDMin: 95 10:38:44 -2738.257260 0.0313 MDMin: 96 10:38:45 -2738.257163 0.0352 MDMin: 97 10:38:45 -2738.256974 0.0421 MDMin: 98 10:38:46 -2738.256715 0.0537 MDMin: 99 10:38:47 -2738.256477 0.0700 MDMin: 100 10:38:47 -2738.256419 0.0897 MDMin: 101 10:38:48 -2738.256325 0.1180 MDMin: 102 10:38:49 -2738.256176 0.1612 MDMin: 103 10:38:50 -2738.255978 0.2152 MDMin: 104 10:38:50 -2738.255726 0.2485 MDMin: 105 10:38:51 -2738.255371 0.2235 MDMin: 106 10:38:52 -2738.255187 0.1727 MDMin: 107 10:38:52 -2738.255268 0.1438 MDMin: 108 10:38:53 -2738.255182 0.1027 MDMin: 109 10:38:53 -2738.255048 0.0557 MDMin: 110 10:38:54 -2738.254865 0.0907 MDMin: 111 10:38:55 -2738.254892 0.0290 MDMin: 112 10:38:55 -2738.254836 0.0318 MDMin: 113 10:38:56 -2738.254719 0.0370 MDMin: 114 10:38:56 -2738.254504 0.0470 MDMin: 115 10:38:57 -2738.254066 0.0658 MDMin: 116 10:38:58 -2738.254027 0.0809 MDMin: 117 10:38:58 -2738.254261 0.1009 MDMin: 118 10:38:59 -2738.254209 0.1331 MDMin: 119 10:38:59 -2738.254033 0.1822 MDMin: 120 10:39:00 -2738.253687 0.2343 MDMin: 121 10:39:00 -2738.252916 0.2466 MDMin: 122 10:39:01 -2738.251845 0.2051 MDMin: 123 10:39:01 -2738.253239 0.1656 MDMin: 124 10:39:02 -2738.253336 0.1299 MDMin: 125 10:39:02 -2738.253251 0.0878 MDMin: 126 10:39:03 -2738.253127 0.0740 MDMin: 127 10:39:04 -2738.253062 0.0594 MDMin: 128 10:39:04 -2738.253014 0.0329 MDMin: 129 10:39:05 -2738.252940 0.0253 MDMin: 130 10:39:06 -2738.252832 0.0315 MDMin: 131 10:39:06 -2738.252679 0.0524 MDMin: 132 10:39:07 -2738.252612 0.0467 MDMin: 133 10:39:08 -2738.252657 0.0165 MDMin: 134 10:39:08 -2738.252579 0.0166 MDMin: 135 10:39:09 -2738.252450 0.0167 MDMin: 136 10:39:09 -2738.252198 0.0360 MDMin: 137 10:39:10 -2738.251641 0.0761 MDMin: 138 10:39:11 -2738.252167 0.0172 MDMin: 139 10:39:11 -2738.252086 0.0173 MDMin: 140 10:39:12 -2738.251962 0.0176 MDMin: 141 10:39:12 -2738.251787 0.0192 MDMin: 142 10:39:13 -2738.251463 0.0457 MDMin: 143 10:39:14 -2738.251562 0.0267 MDMin: 144 10:39:15 -2738.251583 0.0193 MDMin: 145 10:39:16 -2738.251494 0.0199 MDMin: 146 10:39:17 -2738.251361 0.0209 MDMin: 147 10:39:17 -2738.251175 0.0229 MDMin: 148 10:39:18 -2738.250868 0.0425 MDMin: 149 10:39:19 -2738.250846 0.0349 MDMin: 150 10:39:19 -2738.250861 0.0299 MDMin: 151 10:39:20 -2738.250777 0.0333 MDMin: 152 10:39:21 -2738.250656 0.0400 MDMin: 153 10:39:22 -2738.250501 0.0529 MDMin: 154 10:39:23 -2738.250303 0.0767 MDMin: 155 10:39:24 -2738.249995 0.1154 MDMin: 156 10:39:24 -2738.249694 0.1634 MDMin: 157 10:39:25 -2738.249675 0.2083 MDMin: 158 10:39:26 -2738.249658 0.2413 MDMin: 159 10:39:26 -2738.249562 0.2441 MDMin: 160 10:39:27 -2738.249447 0.2027 MDMin: 161 10:39:28 -2738.249380 0.1522 MDMin: 162 10:39:28 -2738.249348 0.1243 MDMin: 163 10:39:29 -2738.249297 0.0873 MDMin: 164 10:39:30 -2738.249189 0.0488 MDMin: 165 10:39:30 -2738.248980 0.0786 MDMin: 166 10:39:31 -2738.249204 0.0258 MDMin: 167 10:39:32 -2738.249169 0.0259 MDMin: 168 10:39:32 -2738.249069 0.0291 MDMin: 169 10:39:33 -2738.248836 0.0451 MDMin: 170 10:39:33 -2738.248411 0.0784 MDMin: 171 10:39:34 -2738.248791 0.0507 MDMin: 172 10:39:34 -2738.248861 0.0610 MDMin: 173 10:39:35 -2738.248782 0.0801 MDMin: 174 10:39:35 -2738.248633 0.1146 MDMin: 175 10:39:36 -2738.248399 0.1678 MDMin: 176 10:39:37 -2738.248100 0.2251 MDMin: 177 10:39:37 -2738.247879 0.2527 MDMin: 178 10:39:38 -2738.247857 0.2372 MDMin: 179 10:39:38 -2738.247924 0.1982 MDMin: 180 10:39:39 -2738.247912 0.1514 MDMin: 181 10:39:39 -2738.247881 0.1067 MDMin: 182 10:39:40 -2738.247852 0.0744 MDMin: 183 10:39:41 -2738.247833 0.0542 MDMin: 184 10:39:41 -2738.247811 0.0420 MDMin: 185 10:39:42 -2738.247775 0.0383 MDMin: 186 10:39:42 -2738.247728 0.0412 MDMin: 187 10:39:43 -2738.247719 0.0305 MDMin: 188 10:39:43 -2738.247723 0.0270 MDMin: 189 10:39:44 -2738.247692 0.0278 MDMin: 190 10:39:44 -2738.247621 0.0347 MDMin: 191 10:39:45 -2738.247555 0.0399 MDMin: 192 10:39:46 -2738.247567 0.0340 MDMin: 193 10:39:47 -2738.247574 0.0259 MDMin: 194 10:39:47 -2738.247526 0.0258 MDMin: 195 10:39:48 -2738.247449 0.0290 MDMin: 196 10:39:49 -2738.247399 0.0277 MDMin: 197 10:39:49 -2738.247391 0.0244 MDMin: 198 10:39:50 -2738.247356 0.0193 MDMin: 199 10:39:51 -2738.247300 0.0258 MDMin: 200 10:39:51 -2738.247238 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2738.230529 Iterations: 16 Function evaluations: 32 Formation Energy: 2.088080024710962 Migration Energy: 0.8413907617596124 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:39:52 -4352.869076 1.6000 MDMin: 1 10:39:53 -4352.955424 1.2306 MDMin: 2 10:39:54 -4353.182117 0.7163 MDMin: 3 10:39:54 -4353.383742 0.8927 MDMin: 4 10:39:55 -4353.520744 0.7848 MDMin: 5 10:39:56 -4353.601919 0.5257 MDMin: 6 10:39:56 -4353.648080 0.5720 MDMin: 7 10:39:57 -4353.670567 0.6260 MDMin: 8 10:39:57 -4353.683114 0.7093 MDMin: 9 10:39:58 -4353.688973 0.6956 MDMin: 10 10:39:58 -4353.693257 0.8857 MDMin: 11 10:39:59 -4353.695016 0.8146 MDMin: 12 10:40:00 -4353.694722 0.8263 MDMin: 13 10:40:01 -4353.702616 0.6953 MDMin: 14 10:40:01 -4353.699536 0.4645 MDMin: 15 10:40:02 -4353.710476 0.3429 MDMin: 16 10:40:03 -4353.711617 0.3184 MDMin: 17 10:40:04 -4353.711933 0.3366 MDMin: 18 10:40:04 -4353.712053 0.2822 MDMin: 19 10:40:05 -4353.712537 0.2165 MDMin: 20 10:40:06 -4353.713280 0.2069 MDMin: 21 10:40:06 -4353.713422 0.2352 MDMin: 22 10:40:07 -4353.713452 0.2746 MDMin: 23 10:40:07 -4353.713304 0.3309 MDMin: 24 10:40:07 -4353.713411 0.3149 MDMin: 25 10:40:08 -4353.713604 0.2694 MDMin: 26 10:40:08 -4353.713652 0.2059 MDMin: 27 10:40:09 -4353.713580 0.1402 MDMin: 28 10:40:09 -4353.713617 0.1085 MDMin: 29 10:40:10 -4353.713596 0.0836 MDMin: 30 10:40:11 -4353.713544 0.0589 MDMin: 31 10:40:11 -4353.713443 0.0760 MDMin: 32 10:40:12 -4353.713390 0.1105 MDMin: 33 10:40:12 -4353.713353 0.0403 MDMin: 34 10:40:13 -4353.713286 0.0407 MDMin: 35 10:40:14 -4353.713173 0.0407 MDMin: 36 10:40:14 -4353.713016 0.0410 MDMin: 37 10:40:15 -4353.712792 0.1069 MDMin: 38 10:40:16 -4353.712788 0.0392 MDMin: 39 10:40:17 -4353.712710 0.0379 MDMin: 40 10:40:18 -4353.712585 0.0369 MDMin: 41 10:40:18 -4353.712390 0.0502 MDMin: 42 10:40:19 -4353.712258 0.0728 MDMin: 43 10:40:19 -4353.712199 0.0321 MDMin: 44 10:40:20 -4353.712051 0.0304 MDMin: 45 10:40:20 -4353.711817 0.0282 MDMin: 46 10:40:21 -4353.711490 0.0457 MDMin: 47 10:40:22 -4353.711253 0.0808 MDMin: 48 10:40:23 -4353.711171 0.0375 MDMin: 49 10:40:23 -4353.710970 0.0439 MDMin: 50 10:40:24 -4353.710687 0.0569 MDMin: 51 10:40:24 -4353.710349 0.0816 MDMin: 52 10:40:25 -4353.710044 0.1209 MDMin: 53 10:40:25 -4353.709811 0.1687 MDMin: 54 10:40:26 -4353.709583 0.2327 MDMin: 55 10:40:27 -4353.709288 0.3010 MDMin: 56 10:40:27 -4353.708931 0.2983 MDMin: 57 10:40:28 -4353.708363 0.1862 MDMin: 58 10:40:28 -4353.707458 0.1272 MDMin: 59 10:40:29 -4353.708091 0.0894 MDMin: 60 10:40:29 -4353.707915 0.0620 MDMin: 61 10:40:30 -4353.707727 0.0439 MDMin: 62 10:40:31 -4353.707461 0.0309 MDMin: 63 10:40:31 -4353.707189 0.0324 MDMin: 64 10:40:32 -4353.706951 0.0374 MDMin: 65 10:40:32 -4353.706742 0.0441 MDMin: 66 10:40:32 -4353.706473 0.0548 MDMin: 67 10:40:33 -4353.706181 0.0722 MDMin: 68 10:40:33 -4353.705872 0.0997 MDMin: 69 10:40:34 -4353.705575 0.1420 MDMin: 70 10:40:34 -4353.705231 0.2035 MDMin: 71 10:40:35 -4353.704818 0.2704 MDMin: 72 10:40:36 -4353.704186 0.2929 MDMin: 73 10:40:36 -4353.703072 0.2388 MDMin: 74 10:40:37 -4353.703045 0.1777 MDMin: 75 10:40:37 -4353.703857 0.1434 MDMin: 76 10:40:38 -4353.703652 0.0933 MDMin: 77 10:40:39 -4353.703340 0.0490 MDMin: 78 10:40:39 -4353.702963 0.0780 MDMin: 79 10:40:40 -4353.702698 0.1196 MDMin: 80 10:40:40 -4353.702536 0.1735 MDMin: 81 10:40:41 -4353.702367 0.2477 MDMin: 82 10:40:41 -4353.702175 0.3093 MDMin: 83 10:40:42 -4353.701949 0.2520 MDMin: 84 10:40:42 -4353.701555 0.2145 MDMin: 85 10:40:43 -4353.701626 0.1206 MDMin: 86 10:40:43 -4353.702000 0.0685 MDMin: 87 10:40:44 -4353.701868 0.0441 MDMin: 88 10:40:44 -4353.701654 0.0377 MDMin: 89 10:40:44 -4353.701283 0.0823 MDMin: 90 10:40:45 -4353.701130 0.0687 MDMin: 91 10:40:45 -4353.701387 0.0202 MDMin: 92 10:40:46 -4353.701259 0.0210 MDMin: 93 10:40:46 -4353.701065 0.0224 MDMin: 94 10:40:46 -4353.700773 0.0413 MDMin: 95 10:40:46 -4353.700326 0.0647 MDMin: 96 10:40:47 -4353.700670 0.0298 MDMin: 97 10:40:47 -4353.700553 0.0332 MDMin: 98 10:40:47 -4353.700358 0.0398 MDMin: 99 10:40:48 -4353.700014 0.0525 MDMin: 100 10:40:49 -4353.699420 0.0724 MDMin: 101 10:40:49 -4353.699522 0.0927 MDMin: 102 10:40:50 -4353.699626 0.1173 MDMin: 103 10:40:50 -4353.699506 0.1568 MDMin: 104 10:40:51 -4353.699303 0.2100 MDMin: 105 10:40:51 -4353.698962 0.2470 MDMin: 106 10:40:52 -4353.698277 0.2223 MDMin: 107 10:40:52 -4353.697696 0.1677 MDMin: 108 10:40:53 -4353.698475 0.1433 MDMin: 109 10:40:53 -4353.698377 0.0981 MDMin: 110 10:40:54 -4353.698199 0.0450 MDMin: 111 10:40:54 -4353.697698 0.0557 MDMin: 112 10:40:55 -4353.696657 0.1031 MDMin: 113 10:40:55 -4353.697620 0.0612 MDMin: 114 10:40:55 -4353.697786 0.0403 MDMin: 115 10:40:56 -4353.697840 0.0449 MDMin: 116 10:40:56 -4353.697729 0.0551 MDMin: 117 10:40:57 -4353.697528 0.0739 MDMin: 118 10:40:57 -4353.697204 0.1050 MDMin: 119 10:40:57 -4353.696870 0.1474 MDMin: 120 10:40:58 -4353.696747 0.1940 MDMin: 121 10:40:58 -4353.696694 0.2352 MDMin: 122 10:40:59 -4353.696484 0.2493 MDMin: 123 10:40:59 -4353.696111 0.2174 MDMin: 124 10:41:00 -4353.695910 0.1660 MDMin: 125 10:41:00 -4353.696280 0.1336 MDMin: 126 10:41:00 -4353.696237 0.0984 MDMin: 127 10:41:01 -4353.696143 0.0608 MDMin: 128 10:41:01 -4353.696044 0.0803 MDMin: 129 10:41:02 -4353.695993 0.0419 MDMin: 130 10:41:02 -4353.695941 0.0257 MDMin: 131 10:41:02 -4353.695861 0.0236 MDMin: 132 10:41:03 -4353.695738 0.0335 MDMin: 133 10:41:03 -4353.695561 0.0522 MDMin: 134 10:41:04 -4353.695635 0.0214 MDMin: 135 10:41:04 -4353.695608 0.0153 MDMin: 136 10:41:04 -4353.695511 0.0182 MDMin: 137 10:41:05 -4353.695331 0.0340 MDMin: 138 10:41:05 -4353.695074 0.0532 MDMin: 139 10:41:06 -4353.695256 0.0237 MDMin: 140 10:41:06 -4353.695228 0.0157 MDMin: 141 10:41:06 -4353.695131 0.0158 MDMin: 142 10:41:07 -4353.694975 0.0245 MDMin: 143 10:41:07 -4353.694810 0.0343 MDMin: 144 10:41:07 -4353.694837 0.0221 MDMin: 145 10:41:08 -4353.694778 0.0162 MDMin: 146 10:41:08 -4353.694682 0.0197 MDMin: 147 10:41:08 -4353.694563 0.0286 MDMin: 148 10:41:09 -4353.694455 0.0448 MDMin: 149 10:41:09 -4353.694394 0.0198 MDMin: 150 10:41:09 -4353.694324 0.0180 MDMin: 151 10:41:10 -4353.694227 0.0187 MDMin: 152 10:41:10 -4353.694106 0.0269 MDMin: 153 10:41:10 -4353.693984 0.0333 MDMin: 154 10:41:11 -4353.693945 0.0222 MDMin: 155 10:41:11 -4353.693887 0.0236 MDMin: 156 10:41:11 -4353.693789 0.0259 MDMin: 157 10:41:12 -4353.693648 0.0298 MDMin: 158 10:41:12 -4353.693472 0.0354 MDMin: 159 10:41:13 -4353.693396 0.0418 MDMin: 160 10:41:13 -4353.693387 0.0495 MDMin: 161 10:41:13 -4353.693309 0.0618 MDMin: 162 10:41:14 -4353.693184 0.0826 MDMin: 163 10:41:14 -4353.693010 0.1168 MDMin: 164 10:41:15 -4353.692798 0.1666 MDMin: 165 10:41:15 -4353.692569 0.2236 MDMin: 166 10:41:15 -4353.692337 0.2599 MDMin: 167 10:41:16 -4353.692134 0.2485 MDMin: 168 10:41:16 -4353.692114 0.2047 MDMin: 169 10:41:16 -4353.692180 0.1626 MDMin: 170 10:41:17 -4353.692145 0.1216 MDMin: 171 10:41:17 -4353.692091 0.0809 MDMin: 172 10:41:18 -4353.692033 0.0716 MDMin: 173 10:41:18 -4353.692009 0.0485 MDMin: 174 10:41:18 -4353.691986 0.0357 MDMin: 175 10:41:19 -4353.691929 0.0425 MDMin: 176 10:41:19 -4353.691824 0.0544 MDMin: 177 10:41:20 -4353.691683 0.0728 MDMin: 178 10:41:20 -4353.691661 0.0973 MDMin: 179 10:41:21 -4353.691663 0.1318 MDMin: 180 10:41:21 -4353.691594 0.1827 MDMin: 181 10:41:21 -4353.691361 0.2417 MDMin: 182 10:41:22 -4353.690799 0.2668 MDMin: 183 10:41:22 -4353.689219 0.2222 MDMin: 184 10:41:22 -4353.689805 0.1673 MDMin: 185 10:41:23 -4353.691758 0.1346 MDMin: 186 10:41:23 -4353.691682 0.0874 MDMin: 187 10:41:23 -4353.691555 0.0771 MDMin: 188 10:41:24 -4353.691467 0.1000 MDMin: 189 10:41:24 -4353.691444 0.0275 MDMin: 190 10:41:25 -4353.691376 0.0229 MDMin: 191 10:41:25 -4353.691283 0.0395 MDMin: 192 10:41:25 -4353.691188 0.0614 MDMin: 193 10:41:26 -4353.691140 0.0362 MDMin: 194 10:41:26 -4353.691097 0.0191 MDMin: 195 10:41:27 -4353.691023 0.0192 MDMin: 196 10:41:27 -4353.690910 0.0226 MDMin: 197 10:41:27 -4353.690750 0.0393 MDMin: 198 10:41:28 -4353.690769 0.0227 MDMin: 199 10:41:28 -4353.690767 0.0199 MDMin: 200 10:41:28 -4353.690690 0.0202 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4353.673919 Iterations: 16 Function evaluations: 32 Formation Energy: 2.0871220313401864 Migration Energy: 0.8389587525280149 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.844635218464191, 2.0900338752312564] [6, 0.8413907617596124, 2.088080024710962] [7, 0.8389587525280149, 2.0871220313401864] [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: [0.844635218464191, 0.8413907617596124] Fitting Results: (array([0.83693409, 0.962641 ]), 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: [0.8413907617596124, 0.8389587525280149] Fitting Results: (array([0.83482242, 1.41876142]), 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: [0.844635218464191, 0.8413907617596124, 0.8389587525280149] Fitting Results: (array([0.83598743, 1.09503633]), array([1.72956054e-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: [2.0900338752312564, 2.088080024710962] Fitting Results: (array([2.08539616, 0.57971389]), 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: [2.088080024710962, 2.0871220313401864] Fitting Results: (array([2.08549269, 0.55886467]), 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: [2.0900338752312564, 2.088080024710962, 2.0871220313401864] Fitting Results: (array([2.08543944, 0.57366211]), array([3.6137364e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8348224218664002, 0.001165012691824896] Vacancy Formation Energy: [2.0854926882843796, 5.325262350330817e-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" 0.8348224218664002 "source-unit" "eV" "source-std-uncert-value" 0.001165012691824896 } "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" 3.199999995308461 "source-unit" "angstrom" } "host-b" { "source-value" 3.199999995308461 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578110276197 "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" 2.0854926882843796 "source-unit" "eV" "source-std-uncert-value" 5.325262350330817e-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" 3.199999995308461 "source-unit" "angstrom" } "host-b" { "source-value" 3.199999995308461 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578110276197 "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" -12.720000000352394 "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" 3.199999995308461 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.199999995308461 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225578110276197 "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" ] } } ]