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_KimLee_2008_CuZr__MO_407917731909_001 hcp [3.199999981373553, 5.225578087520586] 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 10:51:48 -1579.908436 1.5978 MDMin: 1 10:51:48 -1579.994944 1.2274 MDMin: 2 10:51:48 -1580.222755 0.7122 MDMin: 3 10:51:49 -1580.419065 0.9158 MDMin: 4 10:51:50 -1580.549726 0.7854 MDMin: 5 10:51:51 -1580.631174 0.5088 MDMin: 6 10:51:52 -1580.679966 0.5567 MDMin: 7 10:51:53 -1580.703922 0.6849 MDMin: 8 10:51:53 -1580.716546 0.7914 MDMin: 9 10:51:53 -1580.722478 0.6975 MDMin: 10 10:51:54 -1580.726949 0.9018 MDMin: 11 10:51:54 -1580.728417 0.8232 MDMin: 12 10:51:54 -1580.728671 0.8208 MDMin: 13 10:51:55 -1580.735892 0.6938 MDMin: 14 10:51:55 -1580.734165 0.5040 MDMin: 15 10:51:55 -1580.743000 0.3459 MDMin: 16 10:51:56 -1580.744163 0.3306 MDMin: 17 10:51:57 -1580.744472 0.3365 MDMin: 18 10:51:57 -1580.744633 0.3054 MDMin: 19 10:51:58 -1580.744772 0.2343 MDMin: 20 10:51:58 -1580.745632 0.2330 MDMin: 21 10:51:59 -1580.745784 0.2575 MDMin: 22 10:51:59 -1580.745757 0.3013 MDMin: 23 10:52:00 -1580.745451 0.3296 MDMin: 24 10:52:00 -1580.745374 0.2834 MDMin: 25 10:52:00 -1580.745790 0.2391 MDMin: 26 10:52:01 -1580.745736 0.1734 MDMin: 27 10:52:01 -1580.745481 0.1218 MDMin: 28 10:52:02 -1580.745463 0.1240 MDMin: 29 10:52:02 -1580.745524 0.0630 MDMin: 30 10:52:03 -1580.745410 0.0448 MDMin: 31 10:52:03 -1580.745238 0.0528 MDMin: 32 10:52:04 -1580.745018 0.1158 MDMin: 33 10:52:04 -1580.745011 0.0394 MDMin: 34 10:52:04 -1580.744930 0.0392 MDMin: 35 10:52:04 -1580.744809 0.0396 MDMin: 36 10:52:05 -1580.744636 0.0480 MDMin: 37 10:52:05 -1580.744516 0.0878 MDMin: 38 10:52:06 -1580.744460 0.0389 MDMin: 39 10:52:06 -1580.744353 0.0384 MDMin: 40 10:52:07 -1580.744181 0.0374 MDMin: 41 10:52:07 -1580.743923 0.0352 MDMin: 42 10:52:07 -1580.743588 0.0703 MDMin: 43 10:52:08 -1580.743415 0.0865 MDMin: 44 10:52:08 -1580.743379 0.0366 MDMin: 45 10:52:08 -1580.743239 0.0339 MDMin: 46 10:52:09 -1580.743081 0.0276 MDMin: 47 10:52:09 -1580.742905 0.0318 MDMin: 48 10:52:10 -1580.742702 0.0355 MDMin: 49 10:52:10 -1580.742516 0.0396 MDMin: 50 10:52:10 -1580.742332 0.0412 MDMin: 51 10:52:11 -1580.742141 0.0491 MDMin: 52 10:52:11 -1580.741919 0.0618 MDMin: 53 10:52:12 -1580.741693 0.0814 MDMin: 54 10:52:12 -1580.741460 0.1112 MDMin: 55 10:52:13 -1580.741237 0.1546 MDMin: 56 10:52:13 -1580.741003 0.2143 MDMin: 57 10:52:14 -1580.740754 0.2810 MDMin: 58 10:52:14 -1580.740463 0.3073 MDMin: 59 10:52:14 -1580.740130 0.2429 MDMin: 60 10:52:15 -1580.739740 0.1458 MDMin: 61 10:52:15 -1580.739657 0.1077 MDMin: 62 10:52:16 -1580.739286 0.0616 MDMin: 63 10:52:17 -1580.738878 0.0569 MDMin: 64 10:52:17 -1580.738795 0.0318 MDMin: 65 10:52:17 -1580.738588 0.0364 MDMin: 66 10:52:18 -1580.738287 0.0445 MDMin: 67 10:52:18 -1580.737978 0.0573 MDMin: 68 10:52:19 -1580.737724 0.0749 MDMin: 69 10:52:19 -1580.737509 0.1000 MDMin: 70 10:52:20 -1580.737260 0.1391 MDMin: 71 10:52:21 -1580.736988 0.1971 MDMin: 72 10:52:21 -1580.736672 0.2596 MDMin: 73 10:52:22 -1580.736299 0.2738 MDMin: 74 10:52:22 -1580.735693 0.2032 MDMin: 75 10:52:23 -1580.735006 0.1297 MDMin: 76 10:52:23 -1580.735496 0.1093 MDMin: 77 10:52:23 -1580.735256 0.0711 MDMin: 78 10:52:24 -1580.734949 0.0424 MDMin: 79 10:52:25 -1580.734634 0.0593 MDMin: 80 10:52:25 -1580.734414 0.0658 MDMin: 81 10:52:26 -1580.734201 0.0950 MDMin: 82 10:52:26 -1580.733952 0.1484 MDMin: 83 10:52:27 -1580.733667 0.2322 MDMin: 84 10:52:27 -1580.733361 0.2957 MDMin: 85 10:52:28 -1580.732922 0.2473 MDMin: 86 10:52:28 -1580.731885 0.1336 MDMin: 87 10:52:29 -1580.731736 0.1204 MDMin: 88 10:52:29 -1580.732111 0.0624 MDMin: 89 10:52:30 -1580.731957 0.0424 MDMin: 90 10:52:30 -1580.731684 0.0491 MDMin: 91 10:52:31 -1580.731325 0.0836 MDMin: 92 10:52:32 -1580.731203 0.0650 MDMin: 93 10:52:32 -1580.731123 0.0214 MDMin: 94 10:52:33 -1580.730952 0.0208 MDMin: 95 10:52:33 -1580.730709 0.0287 MDMin: 96 10:52:34 -1580.730417 0.0659 MDMin: 97 10:52:34 -1580.730217 0.0761 MDMin: 98 10:52:35 -1580.730207 0.0252 MDMin: 99 10:52:35 -1580.730057 0.0274 MDMin: 100 10:52:36 -1580.729846 0.0316 MDMin: 101 10:52:36 -1580.729593 0.0429 MDMin: 102 10:52:37 -1580.729353 0.0620 MDMin: 103 10:52:37 -1580.729286 0.0607 MDMin: 104 10:52:38 -1580.729183 0.0755 MDMin: 105 10:52:38 -1580.729015 0.1026 MDMin: 106 10:52:38 -1580.728770 0.1489 MDMin: 107 10:52:39 -1580.728387 0.2111 MDMin: 108 10:52:39 -1580.727626 0.2556 MDMin: 109 10:52:40 -1580.726008 0.2393 MDMin: 110 10:52:40 -1580.726459 0.1954 MDMin: 111 10:52:40 -1580.728190 0.1579 MDMin: 112 10:52:40 -1580.728032 0.1086 MDMin: 113 10:52:40 -1580.727581 0.0660 MDMin: 114 10:52:40 -1580.727509 0.0596 MDMin: 115 10:52:40 -1580.727697 0.0387 MDMin: 116 10:52:41 -1580.727559 0.0308 MDMin: 117 10:52:41 -1580.727357 0.0364 MDMin: 118 10:52:41 -1580.727094 0.0498 MDMin: 119 10:52:42 -1580.726846 0.0967 MDMin: 120 10:52:42 -1580.726770 0.0767 MDMin: 121 10:52:42 -1580.726668 0.0951 MDMin: 122 10:52:42 -1580.726530 0.1286 MDMin: 123 10:52:43 -1580.726360 0.1812 MDMin: 124 10:52:43 -1580.726149 0.2353 MDMin: 125 10:52:44 -1580.725755 0.2394 MDMin: 126 10:52:44 -1580.724836 0.1866 MDMin: 127 10:52:45 -1580.726149 0.1559 MDMin: 128 10:52:45 -1580.726175 0.1190 MDMin: 129 10:52:45 -1580.725879 0.0731 MDMin: 130 10:52:46 -1580.725147 0.0927 MDMin: 131 10:52:46 -1580.725862 0.0358 MDMin: 132 10:52:47 -1580.725830 0.0292 MDMin: 133 10:52:47 -1580.725662 0.0220 MDMin: 134 10:52:47 -1580.725386 0.0360 MDMin: 135 10:52:48 -1580.725109 0.0520 MDMin: 136 10:52:48 -1580.725235 0.0168 MDMin: 137 10:52:49 -1580.725123 0.0169 MDMin: 138 10:52:49 -1580.724959 0.0189 MDMin: 139 10:52:49 -1580.724753 0.0428 MDMin: 140 10:52:50 -1580.724593 0.0619 MDMin: 141 10:52:50 -1580.724533 0.0171 MDMin: 142 10:52:50 -1580.724419 0.0172 MDMin: 143 10:52:51 -1580.724249 0.0173 MDMin: 144 10:52:51 -1580.724001 0.0176 MDMin: 145 10:52:51 -1580.723512 0.0539 MDMin: 146 10:52:51 -1580.723533 0.0428 MDMin: 147 10:52:52 -1580.723655 0.0185 MDMin: 148 10:52:52 -1580.723562 0.0189 MDMin: 149 10:52:52 -1580.723406 0.0195 MDMin: 150 10:52:52 -1580.723186 0.0267 MDMin: 151 10:52:53 -1580.722974 0.0371 MDMin: 152 10:52:53 -1580.723028 0.0227 MDMin: 153 10:52:53 -1580.722932 0.0240 MDMin: 154 10:52:53 -1580.722794 0.0265 MDMin: 155 10:52:54 -1580.722627 0.0307 MDMin: 156 10:52:54 -1580.722477 0.0408 MDMin: 157 10:52:54 -1580.722389 0.0418 MDMin: 158 10:52:54 -1580.722303 0.0488 MDMin: 159 10:52:54 -1580.722194 0.0610 MDMin: 160 10:52:55 -1580.722064 0.0822 MDMin: 161 10:52:55 -1580.721924 0.1170 MDMin: 162 10:52:55 -1580.721767 0.1662 MDMin: 163 10:52:56 -1580.721588 0.2182 MDMin: 164 10:52:56 -1580.721373 0.2454 MDMin: 165 10:52:56 -1580.721085 0.2284 MDMin: 166 10:52:56 -1580.721192 0.1868 MDMin: 167 10:52:57 -1580.721597 0.1473 MDMin: 168 10:52:57 -1580.721740 0.1089 MDMin: 169 10:52:58 -1580.721589 0.0729 MDMin: 170 10:52:58 -1580.721463 0.0629 MDMin: 171 10:52:58 -1580.721629 0.0389 MDMin: 172 10:52:59 -1580.721601 0.0303 MDMin: 173 10:52:59 -1580.721467 0.0273 MDMin: 174 10:52:59 -1580.721283 0.0370 MDMin: 175 10:53:00 -1580.721194 0.0406 MDMin: 176 10:53:00 -1580.721159 0.0321 MDMin: 177 10:53:00 -1580.721067 0.0360 MDMin: 178 10:53:01 -1580.720948 0.0425 MDMin: 179 10:53:01 -1580.720823 0.0526 MDMin: 180 10:53:01 -1580.720714 0.0661 MDMin: 181 10:53:02 -1580.720622 0.0832 MDMin: 182 10:53:02 -1580.720531 0.1080 MDMin: 183 10:53:03 -1580.720423 0.1454 MDMin: 184 10:53:03 -1580.720289 0.1939 MDMin: 185 10:53:03 -1580.720091 0.2341 MDMin: 186 10:53:03 -1580.719746 0.2352 MDMin: 187 10:53:04 -1580.719631 0.2015 MDMin: 188 10:53:04 -1580.720230 0.1668 MDMin: 189 10:53:05 -1580.720467 0.1296 MDMin: 190 10:53:05 -1580.720295 0.0872 MDMin: 191 10:53:05 -1580.719934 0.0818 MDMin: 192 10:53:05 -1580.720261 0.0508 MDMin: 193 10:53:06 -1580.720385 0.0359 MDMin: 194 10:53:06 -1580.720272 0.0282 MDMin: 195 10:53:07 -1580.720046 0.0378 MDMin: 196 10:53:07 -1580.719819 0.0554 MDMin: 197 10:53:08 -1580.719935 0.0294 MDMin: 198 10:53:08 -1580.719863 0.0188 MDMin: 199 10:53:09 -1580.719750 0.0280 MDMin: 200 10:53:09 -1580.719618 0.0461 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1580.705241 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0900337992213736 Migration Energy: 0.8447248555557962 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:53:11 -2737.428986 1.5988 MDMin: 1 10:53:11 -2737.515382 1.2290 MDMin: 2 10:53:11 -2737.742502 0.7147 MDMin: 3 10:53:12 -2737.942218 0.9014 MDMin: 4 10:53:12 -2738.076975 0.7852 MDMin: 5 10:53:13 -2738.158426 0.5200 MDMin: 6 10:53:13 -2738.205495 0.5669 MDMin: 7 10:53:13 -2738.228603 0.6468 MDMin: 8 10:53:14 -2738.241231 0.7428 MDMin: 9 10:53:14 -2738.247155 0.6970 MDMin: 10 10:53:14 -2738.251518 0.8932 MDMin: 11 10:53:15 -2738.253242 0.8184 MDMin: 12 10:53:15 -2738.253170 0.8246 MDMin: 13 10:53:16 -2738.260780 0.6950 MDMin: 14 10:53:16 -2738.258500 0.4810 MDMin: 15 10:53:16 -2738.268663 0.3445 MDMin: 16 10:53:17 -2738.269702 0.3261 MDMin: 17 10:53:17 -2738.270062 0.3371 MDMin: 18 10:53:18 -2738.270330 0.2954 MDMin: 19 10:53:18 -2738.270702 0.2297 MDMin: 20 10:53:19 -2738.271214 0.2174 MDMin: 21 10:53:19 -2738.271329 0.2451 MDMin: 22 10:53:19 -2738.271376 0.2858 MDMin: 23 10:53:20 -2738.271276 0.3325 MDMin: 24 10:53:20 -2738.271347 0.3080 MDMin: 25 10:53:21 -2738.271452 0.2604 MDMin: 26 10:53:21 -2738.271454 0.1962 MDMin: 27 10:53:21 -2738.271355 0.1307 MDMin: 28 10:53:22 -2738.271354 0.1065 MDMin: 29 10:53:22 -2738.271308 0.0787 MDMin: 30 10:53:23 -2738.271232 0.0552 MDMin: 31 10:53:23 -2738.271097 0.0688 MDMin: 32 10:53:24 -2738.271011 0.1159 MDMin: 33 10:53:24 -2738.270964 0.0407 MDMin: 34 10:53:25 -2738.270874 0.0410 MDMin: 35 10:53:25 -2738.270734 0.0411 MDMin: 36 10:53:25 -2738.270528 0.0406 MDMin: 37 10:53:26 -2738.270292 0.1201 MDMin: 38 10:53:26 -2738.270256 0.0386 MDMin: 39 10:53:27 -2738.270158 0.0379 MDMin: 40 10:53:27 -2738.269985 0.0360 MDMin: 41 10:53:28 -2738.269732 0.0369 MDMin: 42 10:53:29 -2738.269449 0.0822 MDMin: 43 10:53:29 -2738.269375 0.0297 MDMin: 44 10:53:30 -2738.269205 0.0280 MDMin: 45 10:53:30 -2738.268938 0.0281 MDMin: 46 10:53:30 -2738.268571 0.0341 MDMin: 47 10:53:30 -2738.268245 0.0792 MDMin: 48 10:53:31 -2738.268109 0.0484 MDMin: 49 10:53:31 -2738.267937 0.0572 MDMin: 50 10:53:32 -2738.267682 0.0748 MDMin: 51 10:53:32 -2738.267383 0.1073 MDMin: 52 10:53:32 -2738.267075 0.1605 MDMin: 53 10:53:33 -2738.266788 0.2331 MDMin: 54 10:53:34 -2738.266492 0.2990 MDMin: 55 10:53:34 -2738.266172 0.2989 MDMin: 56 10:53:34 -2738.265713 0.2045 MDMin: 57 10:53:35 -2738.265095 0.1257 MDMin: 58 10:53:36 -2738.265449 0.0960 MDMin: 59 10:53:36 -2738.265180 0.0624 MDMin: 60 10:53:37 -2738.264760 0.0304 MDMin: 61 10:53:37 -2738.264144 0.0399 MDMin: 62 10:53:38 -2738.263515 0.0611 MDMin: 63 10:53:38 -2738.263715 0.0614 MDMin: 64 10:53:38 -2738.263478 0.0798 MDMin: 65 10:53:39 -2738.263150 0.1157 MDMin: 66 10:53:39 -2738.262771 0.1765 MDMin: 67 10:53:39 -2738.262320 0.2504 MDMin: 68 10:53:40 -2738.261710 0.2881 MDMin: 69 10:53:40 -2738.260621 0.2453 MDMin: 70 10:53:40 -2738.260450 0.1770 MDMin: 71 10:53:41 -2738.261243 0.1426 MDMin: 72 10:53:41 -2738.261061 0.0988 MDMin: 73 10:53:42 -2738.260730 0.0538 MDMin: 74 10:53:42 -2738.260316 0.0610 MDMin: 75 10:53:43 -2738.260123 0.0724 MDMin: 76 10:53:43 -2738.260007 0.0993 MDMin: 77 10:53:44 -2738.259799 0.1471 MDMin: 78 10:53:44 -2738.259555 0.2254 MDMin: 79 10:53:45 -2738.259263 0.2998 MDMin: 80 10:53:45 -2738.258875 0.2559 MDMin: 81 10:53:46 -2738.258063 0.2247 MDMin: 82 10:53:46 -2738.258132 0.1430 MDMin: 83 10:53:46 -2738.258165 0.0704 MDMin: 84 10:53:47 -2738.258044 0.0449 MDMin: 85 10:53:47 -2738.257843 0.0390 MDMin: 86 10:53:47 -2738.257540 0.0915 MDMin: 87 10:53:48 -2738.257401 0.0939 MDMin: 88 10:53:48 -2738.257374 0.0207 MDMin: 89 10:53:49 -2738.257265 0.0216 MDMin: 90 10:53:50 -2738.257105 0.0262 MDMin: 91 10:53:51 -2738.256901 0.0562 MDMin: 92 10:53:51 -2738.256739 0.0821 MDMin: 93 10:53:52 -2738.256679 0.0266 MDMin: 94 10:53:52 -2738.256572 0.0291 MDMin: 95 10:53:53 -2738.256411 0.0342 MDMin: 96 10:53:53 -2738.256164 0.0447 MDMin: 97 10:53:54 -2738.255587 0.0658 MDMin: 98 10:53:54 -2738.255118 0.0928 MDMin: 99 10:53:54 -2738.255837 0.1058 MDMin: 100 10:53:54 -2738.255784 0.1378 MDMin: 101 10:53:55 -2738.255624 0.1882 MDMin: 102 10:53:56 -2738.255339 0.2391 MDMin: 103 10:53:56 -2738.254639 0.2368 MDMin: 104 10:53:57 -2738.252802 0.1695 MDMin: 105 10:53:57 -2738.254733 0.1320 MDMin: 106 10:53:58 -2738.254773 0.1060 MDMin: 107 10:53:59 -2738.254673 0.0708 MDMin: 108 10:53:59 -2738.254527 0.0526 MDMin: 109 10:53:59 -2738.254386 0.0912 MDMin: 110 10:54:00 -2738.254337 0.0339 MDMin: 111 10:54:00 -2738.254260 0.0383 MDMin: 112 10:54:01 -2738.254140 0.0470 MDMin: 113 10:54:01 -2738.253950 0.0636 MDMin: 114 10:54:01 -2738.253596 0.0915 MDMin: 115 10:54:02 -2738.253322 0.1263 MDMin: 116 10:54:03 -2738.253461 0.1640 MDMin: 117 10:54:03 -2738.253486 0.2085 MDMin: 118 10:54:04 -2738.253221 0.2456 MDMin: 119 10:54:04 -2738.252493 0.2387 MDMin: 120 10:54:04 -2738.250962 0.1850 MDMin: 121 10:54:05 -2738.252829 0.1490 MDMin: 122 10:54:06 -2738.253233 0.1196 MDMin: 123 10:54:06 -2738.253117 0.0803 MDMin: 124 10:54:06 -2738.252840 0.0552 MDMin: 125 10:54:07 -2738.252645 0.0742 MDMin: 126 10:54:07 -2738.252789 0.0282 MDMin: 127 10:54:08 -2738.252696 0.0223 MDMin: 128 10:54:08 -2738.252550 0.0165 MDMin: 129 10:54:09 -2738.252321 0.0218 MDMin: 130 10:54:09 -2738.251662 0.0697 MDMin: 131 10:54:10 -2738.251842 0.0443 MDMin: 132 10:54:10 -2738.251969 0.0189 MDMin: 133 10:54:10 -2738.251909 0.0168 MDMin: 134 10:54:11 -2738.251791 0.0169 MDMin: 135 10:54:11 -2738.251619 0.0327 MDMin: 136 10:54:12 -2738.251462 0.0444 MDMin: 137 10:54:12 -2738.251457 0.0207 MDMin: 138 10:54:13 -2738.251378 0.0176 MDMin: 139 10:54:13 -2738.251263 0.0206 MDMin: 140 10:54:13 -2738.251124 0.0323 MDMin: 141 10:54:14 -2738.251005 0.0492 MDMin: 142 10:54:14 -2738.250947 0.0190 MDMin: 143 10:54:15 -2738.250866 0.0194 MDMin: 144 10:54:15 -2738.250745 0.0202 MDMin: 145 10:54:16 -2738.250581 0.0240 MDMin: 146 10:54:16 -2738.250402 0.0334 MDMin: 147 10:54:16 -2738.250438 0.0242 MDMin: 148 10:54:17 -2738.250371 0.0258 MDMin: 149 10:54:17 -2738.250253 0.0286 MDMin: 150 10:54:18 -2738.250075 0.0333 MDMin: 151 10:54:18 -2738.249848 0.0422 MDMin: 152 10:54:19 -2738.249803 0.0475 MDMin: 153 10:54:19 -2738.249804 0.0564 MDMin: 154 10:54:20 -2738.249716 0.0710 MDMin: 155 10:54:20 -2738.249592 0.0957 MDMin: 156 10:54:20 -2738.249434 0.1350 MDMin: 157 10:54:21 -2738.249266 0.1871 MDMin: 158 10:54:21 -2738.249098 0.2341 MDMin: 159 10:54:21 -2738.248967 0.2467 MDMin: 160 10:54:22 -2738.248883 0.2199 MDMin: 161 10:54:22 -2738.248834 0.1796 MDMin: 162 10:54:23 -2738.248784 0.1378 MDMin: 163 10:54:23 -2738.248728 0.0965 MDMin: 164 10:54:24 -2738.248666 0.0655 MDMin: 165 10:54:24 -2738.248649 0.0481 MDMin: 166 10:54:25 -2738.248631 0.0364 MDMin: 167 10:54:25 -2738.248568 0.0270 MDMin: 168 10:54:26 -2738.248459 0.0368 MDMin: 169 10:54:26 -2738.248364 0.0447 MDMin: 170 10:54:27 -2738.248376 0.0391 MDMin: 171 10:54:27 -2738.248371 0.0391 MDMin: 172 10:54:28 -2738.248286 0.0473 MDMin: 173 10:54:28 -2738.248136 0.0607 MDMin: 174 10:54:29 -2738.247971 0.0809 MDMin: 175 10:54:29 -2738.247895 0.1095 MDMin: 176 10:54:29 -2738.247842 0.1493 MDMin: 177 10:54:30 -2738.247747 0.1999 MDMin: 178 10:54:30 -2738.247584 0.2443 MDMin: 179 10:54:30 -2738.247343 0.2473 MDMin: 180 10:54:30 -2738.247174 0.2053 MDMin: 181 10:54:31 -2738.247319 0.1657 MDMin: 182 10:54:31 -2738.247315 0.1305 MDMin: 183 10:54:31 -2738.247276 0.0870 MDMin: 184 10:54:32 -2738.247216 0.0804 MDMin: 185 10:54:33 -2738.247191 0.0724 MDMin: 186 10:54:33 -2738.247240 0.0323 MDMin: 187 10:54:33 -2738.247202 0.0260 MDMin: 188 10:54:34 -2738.247125 0.0192 MDMin: 189 10:54:34 -2738.246886 0.0458 MDMin: 190 10:54:35 -2738.246321 0.0918 MDMin: 191 10:54:35 -2738.247057 0.0189 MDMin: 192 10:54:36 -2738.247014 0.0194 MDMin: 193 10:54:36 -2738.246914 0.0287 MDMin: 194 10:54:36 -2738.246749 0.0448 MDMin: 195 10:54:37 -2738.246796 0.0346 MDMin: 196 10:54:37 -2738.246844 0.0168 MDMin: 197 10:54:38 -2738.246790 0.0158 MDMin: 198 10:54:38 -2738.246693 0.0220 MDMin: 199 10:54:39 -2738.246571 0.0333 MDMin: 200 10:54:39 -2738.246583 0.0223 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2738.230389 Iterations: 16 Function evaluations: 32 Formation Energy: 2.088079947062397 Migration Energy: 0.841530638020231 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:54:41 -4352.869076 1.6000 MDMin: 1 10:54:42 -4352.955424 1.2306 MDMin: 2 10:54:42 -4353.182117 0.7163 MDMin: 3 10:54:43 -4353.383742 0.8927 MDMin: 4 10:54:44 -4353.520744 0.7848 MDMin: 5 10:54:44 -4353.601919 0.5257 MDMin: 6 10:54:45 -4353.648080 0.5720 MDMin: 7 10:54:45 -4353.670567 0.6260 MDMin: 8 10:54:46 -4353.683114 0.7093 MDMin: 9 10:54:46 -4353.688973 0.6956 MDMin: 10 10:54:47 -4353.693257 0.8857 MDMin: 11 10:54:47 -4353.695016 0.8146 MDMin: 12 10:54:48 -4353.694722 0.8263 MDMin: 13 10:54:48 -4353.702616 0.6953 MDMin: 14 10:54:49 -4353.699536 0.4645 MDMin: 15 10:54:49 -4353.710476 0.3429 MDMin: 16 10:54:50 -4353.711617 0.3184 MDMin: 17 10:54:50 -4353.711933 0.3366 MDMin: 18 10:54:51 -4353.712053 0.2822 MDMin: 19 10:54:51 -4353.712537 0.2165 MDMin: 20 10:54:52 -4353.713280 0.2069 MDMin: 21 10:54:52 -4353.713422 0.2352 MDMin: 22 10:54:53 -4353.713452 0.2746 MDMin: 23 10:54:53 -4353.713304 0.3309 MDMin: 24 10:54:54 -4353.713411 0.3149 MDMin: 25 10:54:54 -4353.713604 0.2694 MDMin: 26 10:54:55 -4353.713652 0.2059 MDMin: 27 10:54:55 -4353.713580 0.1402 MDMin: 28 10:54:56 -4353.713617 0.1085 MDMin: 29 10:54:56 -4353.713596 0.0836 MDMin: 30 10:54:57 -4353.713544 0.0589 MDMin: 31 10:54:58 -4353.713443 0.0760 MDMin: 32 10:54:58 -4353.713390 0.1105 MDMin: 33 10:54:59 -4353.713353 0.0403 MDMin: 34 10:54:59 -4353.713286 0.0407 MDMin: 35 10:55:00 -4353.713173 0.0407 MDMin: 36 10:55:00 -4353.713016 0.0410 MDMin: 37 10:55:00 -4353.712792 0.1069 MDMin: 38 10:55:01 -4353.712788 0.0392 MDMin: 39 10:55:01 -4353.712710 0.0379 MDMin: 40 10:55:02 -4353.712585 0.0369 MDMin: 41 10:55:02 -4353.712390 0.0502 MDMin: 42 10:55:03 -4353.712258 0.0728 MDMin: 43 10:55:03 -4353.712199 0.0321 MDMin: 44 10:55:04 -4353.712051 0.0304 MDMin: 45 10:55:04 -4353.711817 0.0282 MDMin: 46 10:55:05 -4353.711491 0.0460 MDMin: 47 10:55:05 -4353.711256 0.0804 MDMin: 48 10:55:06 -4353.711174 0.0374 MDMin: 49 10:55:06 -4353.710974 0.0438 MDMin: 50 10:55:07 -4353.710691 0.0567 MDMin: 51 10:55:07 -4353.710353 0.0813 MDMin: 52 10:55:08 -4353.710049 0.1202 MDMin: 53 10:55:08 -4353.709817 0.1676 MDMin: 54 10:55:09 -4353.709589 0.2312 MDMin: 55 10:55:09 -4353.709295 0.3000 MDMin: 56 10:55:10 -4353.708939 0.2994 MDMin: 57 10:55:10 -4353.708379 0.1888 MDMin: 58 10:55:11 -4353.707459 0.1298 MDMin: 59 10:55:12 -4353.708098 0.0896 MDMin: 60 10:55:12 -4353.707915 0.0619 MDMin: 61 10:55:13 -4353.707728 0.0439 MDMin: 62 10:55:13 -4353.707464 0.0307 MDMin: 63 10:55:13 -4353.707192 0.0324 MDMin: 64 10:55:14 -4353.706953 0.0373 MDMin: 65 10:55:14 -4353.706744 0.0440 MDMin: 66 10:55:15 -4353.706475 0.0547 MDMin: 67 10:55:15 -4353.706183 0.0721 MDMin: 68 10:55:16 -4353.705875 0.0995 MDMin: 69 10:55:16 -4353.705578 0.1416 MDMin: 70 10:55:17 -4353.705234 0.2029 MDMin: 71 10:55:17 -4353.704823 0.2699 MDMin: 72 10:55:18 -4353.704193 0.2930 MDMin: 73 10:55:18 -4353.703082 0.2395 MDMin: 74 10:55:19 -4353.703032 0.1780 MDMin: 75 10:55:20 -4353.703859 0.1437 MDMin: 76 10:55:20 -4353.703654 0.0935 MDMin: 77 10:55:20 -4353.703344 0.0489 MDMin: 78 10:55:21 -4353.702977 0.0779 MDMin: 79 10:55:22 -4353.702721 0.1195 MDMin: 80 10:55:22 -4353.702556 0.1734 MDMin: 81 10:55:23 -4353.702385 0.2477 MDMin: 82 10:55:23 -4353.702194 0.3093 MDMin: 83 10:55:24 -4353.701956 0.2519 MDMin: 84 10:55:25 -4353.701441 0.2105 MDMin: 85 10:55:25 -4353.701629 0.1156 MDMin: 86 10:55:25 -4353.702126 0.0687 MDMin: 87 10:55:26 -4353.701989 0.0442 MDMin: 88 10:55:27 -4353.701763 0.0366 MDMin: 89 10:55:27 -4353.701346 0.0799 MDMin: 90 10:55:28 -4353.701179 0.0666 MDMin: 91 10:55:28 -4353.701496 0.0202 MDMin: 92 10:55:28 -4353.701365 0.0209 MDMin: 93 10:55:29 -4353.701161 0.0223 MDMin: 94 10:55:29 -4353.700835 0.0390 MDMin: 95 10:55:30 -4353.700361 0.0699 MDMin: 96 10:55:31 -4353.700780 0.0293 MDMin: 97 10:55:31 -4353.700656 0.0326 MDMin: 98 10:55:32 -4353.700455 0.0390 MDMin: 99 10:55:32 -4353.700114 0.0512 MDMin: 100 10:55:33 -4353.699538 0.0707 MDMin: 101 10:55:33 -4353.699611 0.0902 MDMin: 102 10:55:34 -4353.699691 0.1137 MDMin: 103 10:55:35 -4353.699566 0.1521 MDMin: 104 10:55:35 -4353.699373 0.2055 MDMin: 105 10:55:36 -4353.699074 0.2460 MDMin: 106 10:55:36 -4353.698530 0.2252 MDMin: 107 10:55:37 -4353.697945 0.1683 MDMin: 108 10:55:38 -4353.698511 0.1437 MDMin: 109 10:55:38 -4353.698413 0.0991 MDMin: 110 10:55:39 -4353.698250 0.0459 MDMin: 111 10:55:40 -4353.698003 0.0559 MDMin: 112 10:55:40 -4353.697647 0.1191 MDMin: 113 10:55:41 -4353.697894 0.0563 MDMin: 114 10:55:41 -4353.697838 0.0406 MDMin: 115 10:55:42 -4353.697785 0.0471 MDMin: 116 10:55:42 -4353.697677 0.0587 MDMin: 117 10:55:43 -4353.697500 0.0796 MDMin: 118 10:55:43 -4353.697212 0.1137 MDMin: 119 10:55:44 -4353.696861 0.1599 MDMin: 120 10:55:44 -4353.696597 0.2089 MDMin: 121 10:55:45 -4353.696492 0.2444 MDMin: 122 10:55:45 -4353.696080 0.2445 MDMin: 123 10:55:45 -4353.695687 0.2047 MDMin: 124 10:55:46 -4353.696254 0.1538 MDMin: 125 10:55:46 -4353.696582 0.1161 MDMin: 126 10:55:47 -4353.696641 0.0860 MDMin: 127 10:55:47 -4353.696543 0.0592 MDMin: 128 10:55:48 -4353.696419 0.0520 MDMin: 129 10:55:48 -4353.696345 0.0501 MDMin: 130 10:55:49 -4353.696281 0.0307 MDMin: 131 10:55:49 -4353.696188 0.0326 MDMin: 132 10:55:50 -4353.696077 0.0379 MDMin: 133 10:55:51 -4353.695969 0.0499 MDMin: 134 10:55:51 -4353.695887 0.0343 MDMin: 135 10:55:52 -4353.695815 0.0249 MDMin: 136 10:55:52 -4353.695716 0.0214 MDMin: 137 10:55:53 -4353.695587 0.0288 MDMin: 138 10:55:53 -4353.695448 0.0302 MDMin: 139 10:55:54 -4353.695418 0.0249 MDMin: 140 10:55:54 -4353.695374 0.0178 MDMin: 141 10:55:55 -4353.695269 0.0212 MDMin: 142 10:55:56 -4353.695105 0.0304 MDMin: 143 10:55:56 -4353.694949 0.0390 MDMin: 144 10:55:57 -4353.694967 0.0233 MDMin: 145 10:55:58 -4353.694918 0.0161 MDMin: 146 10:55:58 -4353.694808 0.0164 MDMin: 147 10:55:59 -4353.694666 0.0223 MDMin: 148 10:55:59 -4353.694548 0.0317 MDMin: 149 10:56:00 -4353.694507 0.0193 MDMin: 150 10:56:00 -4353.694428 0.0187 MDMin: 151 10:56:01 -4353.694322 0.0197 MDMin: 152 10:56:01 -4353.694201 0.0318 MDMin: 153 10:56:02 -4353.694099 0.0332 MDMin: 154 10:56:02 -4353.694023 0.0231 MDMin: 155 10:56:03 -4353.693939 0.0218 MDMin: 156 10:56:03 -4353.693833 0.0236 MDMin: 157 10:56:04 -4353.693709 0.0263 MDMin: 158 10:56:05 -4353.693595 0.0312 MDMin: 159 10:56:05 -4353.693526 0.0334 MDMin: 160 10:56:06 -4353.693454 0.0385 MDMin: 161 10:56:06 -4353.693347 0.0467 MDMin: 162 10:56:06 -4353.693208 0.0603 MDMin: 163 10:56:07 -4353.693031 0.0818 MDMin: 164 10:56:07 -4353.692840 0.1139 MDMin: 165 10:56:08 -4353.692671 0.1586 MDMin: 166 10:56:08 -4353.692454 0.2129 MDMin: 167 10:56:09 -4353.692131 0.2561 MDMin: 168 10:56:09 -4353.691454 0.2523 MDMin: 169 10:56:10 -4353.690967 0.2041 MDMin: 170 10:56:10 -4353.692132 0.1595 MDMin: 171 10:56:11 -4353.692227 0.1217 MDMin: 172 10:56:11 -4353.692159 0.0841 MDMin: 173 10:56:11 -4353.692070 0.0710 MDMin: 174 10:56:12 -4353.692003 0.0572 MDMin: 175 10:56:12 -4353.691945 0.0376 MDMin: 176 10:56:13 -4353.691874 0.0415 MDMin: 177 10:56:14 -4353.691782 0.0520 MDMin: 178 10:56:14 -4353.691670 0.0690 MDMin: 179 10:56:15 -4353.691588 0.0926 MDMin: 180 10:56:15 -4353.691554 0.1253 MDMin: 181 10:56:15 -4353.691481 0.1730 MDMin: 182 10:56:16 -4353.691330 0.2320 MDMin: 183 10:56:16 -4353.690942 0.2674 MDMin: 184 10:56:17 -4353.690042 0.2347 MDMin: 185 10:56:17 -4353.689774 0.1658 MDMin: 186 10:56:18 -4353.691698 0.1300 MDMin: 187 10:56:18 -4353.691840 0.0948 MDMin: 188 10:56:19 -4353.691625 0.0578 MDMin: 189 10:56:20 -4353.691220 0.0727 MDMin: 190 10:56:20 -4353.691575 0.0327 MDMin: 191 10:56:21 -4353.691556 0.0244 MDMin: 192 10:56:21 -4353.691447 0.0272 MDMin: 193 10:56:22 -4353.691304 0.0448 MDMin: 194 10:56:22 -4353.691187 0.0621 MDMin: 195 10:56:23 -4353.691134 0.0190 MDMin: 196 10:56:23 -4353.691050 0.0191 MDMin: 197 10:56:24 -4353.690928 0.0193 MDMin: 198 10:56:24 -4353.690768 0.0388 MDMin: 199 10:56:25 -4353.690649 0.0439 MDMin: 200 10:56:26 -4353.690682 0.0199 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4353.674305 Iterations: 16 Function evaluations: 32 Formation Energy: 2.087121955031762 Migration Energy: 0.8385735819010733 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8447248555557962, 2.0900337992213736] [6, 0.841530638020231, 2.088079947062397] [7, 0.8385735819010733, 2.087121955031762] [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: [0.8447248555557962, 0.841530638020231] Fitting Results: (array([0.83714298, 0.94773487]), 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: [0.841530638020231, 0.8385735819010733] Fitting Results: (array([0.83354426, 1.72505806]), 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: [0.8447248555557962, 0.841530638020231, 0.8385735819010733] Fitting Results: (array([0.83552968, 1.17336381]), array([5.02319443e-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: [2.0900337992213736, 2.088079947062397] Fitting Results: (array([2.08539608, 0.57971438]), 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: [2.088079947062397, 2.087121955031762] Fitting Results: (array([2.08549261, 0.55886389]), 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: [2.0900337992213736, 2.088079947062397, 2.087121955031762] Fitting Results: (array([2.08543936, 0.57366223]), array([3.61417597e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8335442581078604, 0.001985421714151059] Vacancy Formation Energy: [2.0854926142552483, 5.325586220061851e-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" 0.8335442581078604 "source-unit" "eV" "source-std-uncert-value" 0.001985421714151059 } "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" 3.199999981373553 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578087520586 "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" 2.0854926142552483 "source-unit" "eV" "source-std-uncert-value" 5.325586220061851e-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" 3.199999981373553 "source-unit" "angstrom" } "host-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "host-c" { "source-value" 5.225578087520586 "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" -12.720000000114599 "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" 3.199999981373553 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1999999813735527 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225578087520586 "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" ] } } ]