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_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 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 10:35:01 -1579.908436 1.5978 MDMin: 1 10:35:02 -1579.994944 1.2274 MDMin: 2 10:35:02 -1580.222755 0.7122 MDMin: 3 10:35:03 -1580.419065 0.9158 MDMin: 4 10:35:04 -1580.549726 0.7854 MDMin: 5 10:35:04 -1580.631174 0.5088 MDMin: 6 10:35:05 -1580.679966 0.5567 MDMin: 7 10:35:06 -1580.703922 0.6849 MDMin: 8 10:35:06 -1580.716546 0.7914 MDMin: 9 10:35:07 -1580.722478 0.6975 MDMin: 10 10:35:07 -1580.726949 0.9018 MDMin: 11 10:35:08 -1580.728417 0.8232 MDMin: 12 10:35:09 -1580.728671 0.8208 MDMin: 13 10:35:10 -1580.735892 0.6938 MDMin: 14 10:35:10 -1580.734165 0.5040 MDMin: 15 10:35:11 -1580.743000 0.3459 MDMin: 16 10:35:12 -1580.744163 0.3306 MDMin: 17 10:35:12 -1580.744472 0.3365 MDMin: 18 10:35:13 -1580.744633 0.3054 MDMin: 19 10:35:13 -1580.744772 0.2343 MDMin: 20 10:35:14 -1580.745632 0.2330 MDMin: 21 10:35:15 -1580.745784 0.2575 MDMin: 22 10:35:16 -1580.745757 0.3013 MDMin: 23 10:35:17 -1580.745451 0.3296 MDMin: 24 10:35:17 -1580.745374 0.2834 MDMin: 25 10:35:18 -1580.745790 0.2391 MDMin: 26 10:35:19 -1580.745736 0.1734 MDMin: 27 10:35:20 -1580.745481 0.1218 MDMin: 28 10:35:20 -1580.745463 0.1240 MDMin: 29 10:35:21 -1580.745524 0.0630 MDMin: 30 10:35:22 -1580.745410 0.0448 MDMin: 31 10:35:22 -1580.745238 0.0528 MDMin: 32 10:35:23 -1580.745018 0.1158 MDMin: 33 10:35:24 -1580.745011 0.0394 MDMin: 34 10:35:25 -1580.744930 0.0392 MDMin: 35 10:35:25 -1580.744809 0.0396 MDMin: 36 10:35:26 -1580.744636 0.0480 MDMin: 37 10:35:27 -1580.744516 0.0878 MDMin: 38 10:35:27 -1580.744460 0.0389 MDMin: 39 10:35:27 -1580.744353 0.0384 MDMin: 40 10:35:27 -1580.744181 0.0374 MDMin: 41 10:35:28 -1580.743923 0.0352 MDMin: 42 10:35:29 -1580.743588 0.0703 MDMin: 43 10:35:29 -1580.743415 0.0865 MDMin: 44 10:35:30 -1580.743379 0.0366 MDMin: 45 10:35:30 -1580.743239 0.0339 MDMin: 46 10:35:31 -1580.743081 0.0276 MDMin: 47 10:35:32 -1580.742905 0.0318 MDMin: 48 10:35:33 -1580.742702 0.0355 MDMin: 49 10:35:34 -1580.742517 0.0396 MDMin: 50 10:35:35 -1580.742332 0.0412 MDMin: 51 10:35:36 -1580.742141 0.0491 MDMin: 52 10:35:36 -1580.741919 0.0618 MDMin: 53 10:35:37 -1580.741693 0.0814 MDMin: 54 10:35:37 -1580.741460 0.1112 MDMin: 55 10:35:38 -1580.741237 0.1546 MDMin: 56 10:35:39 -1580.741003 0.2143 MDMin: 57 10:35:40 -1580.740754 0.2810 MDMin: 58 10:35:41 -1580.740463 0.3073 MDMin: 59 10:35:41 -1580.740131 0.2429 MDMin: 60 10:35:42 -1580.739740 0.1458 MDMin: 61 10:35:42 -1580.739657 0.1077 MDMin: 62 10:35:43 -1580.739286 0.0616 MDMin: 63 10:35:44 -1580.738877 0.0569 MDMin: 64 10:35:45 -1580.738795 0.0318 MDMin: 65 10:35:45 -1580.738588 0.0364 MDMin: 66 10:35:46 -1580.738287 0.0445 MDMin: 67 10:35:47 -1580.737979 0.0573 MDMin: 68 10:35:48 -1580.737725 0.0749 MDMin: 69 10:35:49 -1580.737509 0.1000 MDMin: 70 10:35:50 -1580.737260 0.1391 MDMin: 71 10:35:51 -1580.736989 0.1971 MDMin: 72 10:35:51 -1580.736672 0.2596 MDMin: 73 10:35:52 -1580.736299 0.2738 MDMin: 74 10:35:53 -1580.735694 0.2033 MDMin: 75 10:35:54 -1580.735007 0.1297 MDMin: 76 10:35:55 -1580.735496 0.1093 MDMin: 77 10:35:55 -1580.735256 0.0711 MDMin: 78 10:35:56 -1580.734949 0.0425 MDMin: 79 10:35:57 -1580.734634 0.0593 MDMin: 80 10:35:58 -1580.734414 0.0658 MDMin: 81 10:35:59 -1580.734201 0.0950 MDMin: 82 10:35:59 -1580.733952 0.1485 MDMin: 83 10:36:00 -1580.733668 0.2323 MDMin: 84 10:36:01 -1580.733362 0.2957 MDMin: 85 10:36:02 -1580.732924 0.2470 MDMin: 86 10:36:02 -1580.731890 0.1325 MDMin: 87 10:36:03 -1580.731740 0.1198 MDMin: 88 10:36:04 -1580.732114 0.0622 MDMin: 89 10:36:04 -1580.731960 0.0424 MDMin: 90 10:36:05 -1580.731686 0.0488 MDMin: 91 10:36:06 -1580.731325 0.0834 MDMin: 92 10:36:06 -1580.731202 0.0651 MDMin: 93 10:36:07 -1580.731123 0.0214 MDMin: 94 10:36:08 -1580.730952 0.0206 MDMin: 95 10:36:09 -1580.730708 0.0284 MDMin: 96 10:36:09 -1580.730414 0.0655 MDMin: 97 10:36:10 -1580.730213 0.0770 MDMin: 98 10:36:10 -1580.730202 0.0253 MDMin: 99 10:36:11 -1580.730052 0.0274 MDMin: 100 10:36:12 -1580.729843 0.0316 MDMin: 101 10:36:13 -1580.729591 0.0433 MDMin: 102 10:36:14 -1580.729354 0.0606 MDMin: 103 10:36:14 -1580.729290 0.0602 MDMin: 104 10:36:15 -1580.729184 0.0750 MDMin: 105 10:36:15 -1580.729013 0.1021 MDMin: 106 10:36:15 -1580.728763 0.1482 MDMin: 107 10:36:16 -1580.728369 0.2102 MDMin: 108 10:36:16 -1580.727600 0.2552 MDMin: 109 10:36:16 -1580.726040 0.2411 MDMin: 110 10:36:17 -1580.726529 0.1982 MDMin: 111 10:36:17 -1580.728156 0.1602 MDMin: 112 10:36:18 -1580.728008 0.1110 MDMin: 113 10:36:18 -1580.727575 0.0663 MDMin: 114 10:36:19 -1580.727530 0.0578 MDMin: 115 10:36:20 -1580.727693 0.0399 MDMin: 116 10:36:21 -1580.727555 0.0305 MDMin: 117 10:36:21 -1580.727352 0.0359 MDMin: 118 10:36:21 -1580.727085 0.0564 MDMin: 119 10:36:21 -1580.726864 0.0894 MDMin: 120 10:36:22 -1580.726809 0.0696 MDMin: 121 10:36:23 -1580.726697 0.0871 MDMin: 122 10:36:24 -1580.726548 0.1196 MDMin: 123 10:36:25 -1580.726370 0.1718 MDMin: 124 10:36:26 -1580.726157 0.2294 MDMin: 125 10:36:27 -1580.725796 0.2443 MDMin: 126 10:36:27 -1580.725126 0.2033 MDMin: 127 10:36:28 -1580.726060 0.1700 MDMin: 128 10:36:29 -1580.726157 0.1320 MDMin: 129 10:36:29 -1580.725897 0.0846 MDMin: 130 10:36:30 -1580.725283 0.0888 MDMin: 131 10:36:31 -1580.725893 0.0414 MDMin: 132 10:36:32 -1580.725892 0.0334 MDMin: 133 10:36:33 -1580.725727 0.0247 MDMin: 134 10:36:34 -1580.725446 0.0395 MDMin: 135 10:36:35 -1580.725178 0.0496 MDMin: 136 10:36:35 -1580.725321 0.0168 MDMin: 137 10:36:36 -1580.725213 0.0169 MDMin: 138 10:36:37 -1580.725051 0.0204 MDMin: 139 10:36:38 -1580.724844 0.0440 MDMin: 140 10:36:39 -1580.724692 0.0560 MDMin: 141 10:36:40 -1580.724636 0.0171 MDMin: 142 10:36:41 -1580.724523 0.0171 MDMin: 143 10:36:42 -1580.724356 0.0173 MDMin: 144 10:36:43 -1580.724123 0.0207 MDMin: 145 10:36:43 -1580.723793 0.0454 MDMin: 146 10:36:44 -1580.723905 0.0180 MDMin: 147 10:36:44 -1580.723817 0.0182 MDMin: 148 10:36:44 -1580.723667 0.0186 MDMin: 149 10:36:45 -1580.723446 0.0240 MDMin: 150 10:36:45 -1580.723132 0.0455 MDMin: 151 10:36:46 -1580.723234 0.0210 MDMin: 152 10:36:47 -1580.723163 0.0218 MDMin: 153 10:36:47 -1580.723038 0.0232 MDMin: 154 10:36:48 -1580.722870 0.0257 MDMin: 155 10:36:49 -1580.722697 0.0346 MDMin: 156 10:36:49 -1580.722607 0.0336 MDMin: 157 10:36:50 -1580.722533 0.0363 MDMin: 158 10:36:52 -1580.722428 0.0426 MDMin: 159 10:36:53 -1580.722297 0.0539 MDMin: 160 10:36:53 -1580.722155 0.0730 MDMin: 161 10:36:54 -1580.722015 0.1024 MDMin: 162 10:36:55 -1580.721888 0.1419 MDMin: 163 10:36:56 -1580.721774 0.1891 MDMin: 164 10:36:56 -1580.721640 0.2323 MDMin: 165 10:36:56 -1580.721422 0.2441 MDMin: 166 10:36:57 -1580.720964 0.2085 MDMin: 167 10:36:58 -1580.721118 0.1621 MDMin: 168 10:36:59 -1580.721886 0.1314 MDMin: 169 10:36:59 -1580.721859 0.0944 MDMin: 170 10:37:00 -1580.721549 0.0580 MDMin: 171 10:37:01 -1580.721184 0.0795 MDMin: 172 10:37:02 -1580.721692 0.0318 MDMin: 173 10:37:03 -1580.721601 0.0252 MDMin: 174 10:37:03 -1580.721445 0.0261 MDMin: 175 10:37:04 -1580.721218 0.0483 MDMin: 176 10:37:05 -1580.721080 0.0658 MDMin: 177 10:37:05 -1580.721072 0.0364 MDMin: 178 10:37:06 -1580.720979 0.0416 MDMin: 179 10:37:06 -1580.720849 0.0517 MDMin: 180 10:37:07 -1580.720691 0.0704 MDMin: 181 10:37:08 -1580.720516 0.1001 MDMin: 182 10:37:08 -1580.720378 0.1366 MDMin: 183 10:37:09 -1580.720356 0.1752 MDMin: 184 10:37:09 -1580.720311 0.2155 MDMin: 185 10:37:10 -1580.720133 0.2403 MDMin: 186 10:37:11 -1580.719673 0.2207 MDMin: 187 10:37:12 -1580.718859 0.1700 MDMin: 188 10:37:12 -1580.720506 0.1399 MDMin: 189 10:37:13 -1580.720567 0.1056 MDMin: 190 10:37:14 -1580.720301 0.0663 MDMin: 191 10:37:15 -1580.719737 0.0870 MDMin: 192 10:37:16 -1580.720280 0.0360 MDMin: 193 10:37:17 -1580.720290 0.0295 MDMin: 194 10:37:17 -1580.720165 0.0261 MDMin: 195 10:37:17 -1580.719987 0.0468 MDMin: 196 10:37:18 -1580.719843 0.0663 MDMin: 197 10:37:19 -1580.719819 0.0198 MDMin: 198 10:37:19 -1580.719731 0.0186 MDMin: 199 10:37:21 -1580.719606 0.0239 MDMin: 200 10:37:22 -1580.719456 0.0475 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1580.705146 Iterations: 16 Function evaluations: 32 Formation Energy: 2.090033799500361 Migration Energy: 0.8448199394413223 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:37:26 -2737.428986 1.5988 MDMin: 1 10:37:26 -2737.515382 1.2290 MDMin: 2 10:37:27 -2737.742502 0.7147 MDMin: 3 10:37:28 -2737.942218 0.9014 MDMin: 4 10:37:29 -2738.076975 0.7852 MDMin: 5 10:37:30 -2738.158426 0.5200 MDMin: 6 10:37:30 -2738.205495 0.5669 MDMin: 7 10:37:31 -2738.228603 0.6468 MDMin: 8 10:37:32 -2738.241231 0.7428 MDMin: 9 10:37:33 -2738.247155 0.6970 MDMin: 10 10:37:34 -2738.251518 0.8932 MDMin: 11 10:37:34 -2738.253242 0.8184 MDMin: 12 10:37:35 -2738.253170 0.8246 MDMin: 13 10:37:36 -2738.260780 0.6950 MDMin: 14 10:37:36 -2738.258500 0.4810 MDMin: 15 10:37:37 -2738.268663 0.3445 MDMin: 16 10:37:38 -2738.269702 0.3261 MDMin: 17 10:37:39 -2738.270062 0.3371 MDMin: 18 10:37:40 -2738.270330 0.2954 MDMin: 19 10:37:40 -2738.270702 0.2297 MDMin: 20 10:37:41 -2738.271214 0.2174 MDMin: 21 10:37:42 -2738.271329 0.2451 MDMin: 22 10:37:42 -2738.271376 0.2858 MDMin: 23 10:37:43 -2738.271276 0.3325 MDMin: 24 10:37:44 -2738.271347 0.3080 MDMin: 25 10:37:45 -2738.271452 0.2604 MDMin: 26 10:37:46 -2738.271454 0.1962 MDMin: 27 10:37:46 -2738.271355 0.1307 MDMin: 28 10:37:47 -2738.271354 0.1065 MDMin: 29 10:37:48 -2738.271308 0.0787 MDMin: 30 10:37:49 -2738.271232 0.0552 MDMin: 31 10:37:50 -2738.271097 0.0688 MDMin: 32 10:37:51 -2738.271011 0.1159 MDMin: 33 10:37:51 -2738.270964 0.0407 MDMin: 34 10:37:52 -2738.270874 0.0410 MDMin: 35 10:37:53 -2738.270734 0.0411 MDMin: 36 10:37:54 -2738.270528 0.0406 MDMin: 37 10:37:56 -2738.270292 0.1201 MDMin: 38 10:37:56 -2738.270256 0.0386 MDMin: 39 10:37:57 -2738.270158 0.0379 MDMin: 40 10:37:58 -2738.269985 0.0360 MDMin: 41 10:37:59 -2738.269732 0.0369 MDMin: 42 10:38:00 -2738.269449 0.0822 MDMin: 43 10:38:00 -2738.269375 0.0297 MDMin: 44 10:38:01 -2738.269205 0.0280 MDMin: 45 10:38:02 -2738.268938 0.0281 MDMin: 46 10:38:03 -2738.268571 0.0341 MDMin: 47 10:38:04 -2738.268245 0.0792 MDMin: 48 10:38:05 -2738.268109 0.0484 MDMin: 49 10:38:06 -2738.267937 0.0572 MDMin: 50 10:38:06 -2738.267682 0.0748 MDMin: 51 10:38:07 -2738.267383 0.1073 MDMin: 52 10:38:08 -2738.267075 0.1605 MDMin: 53 10:38:09 -2738.266788 0.2331 MDMin: 54 10:38:09 -2738.266492 0.2990 MDMin: 55 10:38:10 -2738.266172 0.2989 MDMin: 56 10:38:11 -2738.265713 0.2045 MDMin: 57 10:38:12 -2738.265095 0.1257 MDMin: 58 10:38:13 -2738.265449 0.0960 MDMin: 59 10:38:14 -2738.265180 0.0624 MDMin: 60 10:38:15 -2738.264760 0.0304 MDMin: 61 10:38:16 -2738.264144 0.0399 MDMin: 62 10:38:16 -2738.263515 0.0611 MDMin: 63 10:38:17 -2738.263715 0.0614 MDMin: 64 10:38:17 -2738.263478 0.0798 MDMin: 65 10:38:18 -2738.263151 0.1157 MDMin: 66 10:38:19 -2738.262772 0.1765 MDMin: 67 10:38:19 -2738.262320 0.2504 MDMin: 68 10:38:20 -2738.261709 0.2881 MDMin: 69 10:38:21 -2738.260620 0.2452 MDMin: 70 10:38:22 -2738.260452 0.1769 MDMin: 71 10:38:23 -2738.261243 0.1426 MDMin: 72 10:38:23 -2738.261060 0.0987 MDMin: 73 10:38:24 -2738.260730 0.0538 MDMin: 74 10:38:25 -2738.260315 0.0611 MDMin: 75 10:38:26 -2738.260123 0.0724 MDMin: 76 10:38:26 -2738.260007 0.0993 MDMin: 77 10:38:27 -2738.259799 0.1472 MDMin: 78 10:38:27 -2738.259555 0.2255 MDMin: 79 10:38:28 -2738.259263 0.2998 MDMin: 80 10:38:29 -2738.258875 0.2558 MDMin: 81 10:38:30 -2738.258065 0.2248 MDMin: 82 10:38:31 -2738.258135 0.1425 MDMin: 83 10:38:31 -2738.258167 0.0703 MDMin: 84 10:38:32 -2738.258045 0.0449 MDMin: 85 10:38:33 -2738.257844 0.0386 MDMin: 86 10:38:34 -2738.257539 0.0911 MDMin: 87 10:38:35 -2738.257396 0.0954 MDMin: 88 10:38:36 -2738.257372 0.0221 MDMin: 89 10:38:36 -2738.257263 0.0226 MDMin: 90 10:38:37 -2738.257105 0.0273 MDMin: 91 10:38:38 -2738.256906 0.0569 MDMin: 92 10:38:38 -2738.256750 0.0793 MDMin: 93 10:38:39 -2738.256688 0.0264 MDMin: 94 10:38:40 -2738.256581 0.0289 MDMin: 95 10:38:41 -2738.256421 0.0339 MDMin: 96 10:38:41 -2738.256173 0.0440 MDMin: 97 10:38:42 -2738.255613 0.0658 MDMin: 98 10:38:42 -2738.255396 0.0820 MDMin: 99 10:38:43 -2738.255897 0.0995 MDMin: 100 10:38:44 -2738.255825 0.1303 MDMin: 101 10:38:44 -2738.255658 0.1801 MDMin: 102 10:38:45 -2738.255358 0.2343 MDMin: 103 10:38:45 -2738.254629 0.2418 MDMin: 104 10:38:46 -2738.252833 0.1822 MDMin: 105 10:38:47 -2738.254642 0.1396 MDMin: 106 10:38:47 -2738.254827 0.1141 MDMin: 107 10:38:48 -2738.254729 0.0775 MDMin: 108 10:38:49 -2738.254576 0.0474 MDMin: 109 10:38:50 -2738.254412 0.0953 MDMin: 110 10:38:51 -2738.254350 0.0349 MDMin: 111 10:38:52 -2738.254282 0.0374 MDMin: 112 10:38:53 -2738.254175 0.0449 MDMin: 113 10:38:53 -2738.254020 0.0594 MDMin: 114 10:38:54 -2738.253772 0.0851 MDMin: 115 10:38:55 -2738.253435 0.1209 MDMin: 116 10:38:56 -2738.253421 0.1599 MDMin: 117 10:38:57 -2738.253502 0.2034 MDMin: 118 10:38:58 -2738.253305 0.2426 MDMin: 119 10:38:59 -2738.252721 0.2437 MDMin: 120 10:38:59 -2738.251172 0.1939 MDMin: 121 10:39:01 -2738.252400 0.1521 MDMin: 122 10:39:01 -2738.253461 0.1263 MDMin: 123 10:39:02 -2738.253358 0.0877 MDMin: 124 10:39:03 -2738.253110 0.0466 MDMin: 125 10:39:03 -2738.252615 0.0847 MDMin: 126 10:39:04 -2738.252924 0.0248 MDMin: 127 10:39:05 -2738.252828 0.0203 MDMin: 128 10:39:06 -2738.252682 0.0162 MDMin: 129 10:39:07 -2738.252483 0.0293 MDMin: 130 10:39:07 -2738.252206 0.0719 MDMin: 131 10:39:08 -2738.252226 0.0326 MDMin: 132 10:39:08 -2738.252219 0.0167 MDMin: 133 10:39:09 -2738.252118 0.0168 MDMin: 134 10:39:10 -2738.251966 0.0170 MDMin: 135 10:39:11 -2738.251754 0.0173 MDMin: 136 10:39:11 -2738.251370 0.0416 MDMin: 137 10:39:12 -2738.251163 0.0579 MDMin: 138 10:39:13 -2738.251283 0.0288 MDMin: 139 10:39:14 -2738.251261 0.0216 MDMin: 140 10:39:14 -2738.251180 0.0185 MDMin: 141 10:39:15 -2738.251064 0.0228 MDMin: 142 10:39:15 -2738.250932 0.0311 MDMin: 143 10:39:16 -2738.250824 0.0393 MDMin: 144 10:39:17 -2738.250751 0.0211 MDMin: 145 10:39:17 -2738.250663 0.0220 MDMin: 146 10:39:18 -2738.250547 0.0236 MDMin: 147 10:39:19 -2738.250414 0.0306 MDMin: 148 10:39:19 -2738.250296 0.0325 MDMin: 149 10:39:20 -2738.250239 0.0314 MDMin: 150 10:39:21 -2738.250160 0.0352 MDMin: 151 10:39:22 -2738.250047 0.0416 MDMin: 152 10:39:23 -2738.249893 0.0522 MDMin: 153 10:39:24 -2738.249707 0.0686 MDMin: 154 10:39:24 -2738.249548 0.0914 MDMin: 155 10:39:25 -2738.249444 0.1227 MDMin: 156 10:39:26 -2738.249324 0.1655 MDMin: 157 10:39:26 -2738.249094 0.2154 MDMin: 158 10:39:27 -2738.248673 0.2467 MDMin: 159 10:39:27 -2738.247858 0.2287 MDMin: 160 10:39:28 -2738.247761 0.1837 MDMin: 161 10:39:29 -2738.248805 0.1517 MDMin: 162 10:39:30 -2738.248766 0.1114 MDMin: 163 10:39:31 -2738.248642 0.0677 MDMin: 164 10:39:31 -2738.248531 0.0893 MDMin: 165 10:39:32 -2738.248502 0.0371 MDMin: 166 10:39:33 -2738.248433 0.0286 MDMin: 167 10:39:34 -2738.248329 0.0265 MDMin: 168 10:39:34 -2738.248176 0.0522 MDMin: 169 10:39:34 -2738.248027 0.0668 MDMin: 170 10:39:34 -2738.248153 0.0407 MDMin: 171 10:39:35 -2738.248094 0.0481 MDMin: 172 10:39:36 -2738.247984 0.0628 MDMin: 173 10:39:37 -2738.247787 0.0908 MDMin: 174 10:39:37 -2738.247386 0.1367 MDMin: 175 10:39:38 -2738.246863 0.1934 MDMin: 176 10:39:38 -2738.246602 0.2390 MDMin: 177 10:39:39 -2738.246717 0.2531 MDMin: 178 10:39:39 -2738.246477 0.2255 MDMin: 179 10:39:39 -2738.246433 0.1734 MDMin: 180 10:39:40 -2738.247067 0.1326 MDMin: 181 10:39:41 -2738.247286 0.1006 MDMin: 182 10:39:41 -2738.247224 0.0687 MDMin: 183 10:39:42 -2738.247123 0.0693 MDMin: 184 10:39:43 -2738.247066 0.0610 MDMin: 185 10:39:43 -2738.247016 0.0341 MDMin: 186 10:39:44 -2738.246948 0.0271 MDMin: 187 10:39:44 -2738.246861 0.0397 MDMin: 188 10:39:45 -2738.246759 0.0526 MDMin: 189 10:39:46 -2738.246728 0.0383 MDMin: 190 10:39:46 -2738.246707 0.0161 MDMin: 191 10:39:47 -2738.246636 0.0168 MDMin: 192 10:39:48 -2738.246514 0.0236 MDMin: 193 10:39:48 -2738.246337 0.0408 MDMin: 194 10:39:49 -2738.246387 0.0286 MDMin: 195 10:39:50 -2738.246397 0.0154 MDMin: 196 10:39:51 -2738.246318 0.0158 MDMin: 197 10:39:51 -2738.246181 0.0263 MDMin: 198 10:39:52 -2738.245972 0.0435 MDMin: 199 10:39:53 -2738.246035 0.0246 MDMin: 200 10:39:53 -2738.246030 0.0170 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2738.230489 Iterations: 16 Function evaluations: 32 Formation Energy: 2.08807994736253 Migration Energy: 0.8414312766253715 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:39:58 -4352.869076 1.6000 MDMin: 1 10:39:59 -4352.955424 1.2306 MDMin: 2 10:39:59 -4353.182117 0.7163 MDMin: 3 10:40:00 -4353.383742 0.8927 MDMin: 4 10:40:01 -4353.520744 0.7848 MDMin: 5 10:40:01 -4353.601919 0.5257 MDMin: 6 10:40:02 -4353.648080 0.5720 MDMin: 7 10:40:03 -4353.670567 0.6260 MDMin: 8 10:40:03 -4353.683114 0.7093 MDMin: 9 10:40:04 -4353.688973 0.6956 MDMin: 10 10:40:05 -4353.693257 0.8857 MDMin: 11 10:40:06 -4353.695016 0.8146 MDMin: 12 10:40:06 -4353.694722 0.8263 MDMin: 13 10:40:07 -4353.702616 0.6953 MDMin: 14 10:40:08 -4353.699536 0.4645 MDMin: 15 10:40:08 -4353.710476 0.3429 MDMin: 16 10:40:09 -4353.711617 0.3184 MDMin: 17 10:40:09 -4353.711933 0.3366 MDMin: 18 10:40:10 -4353.712053 0.2822 MDMin: 19 10:40:11 -4353.712537 0.2165 MDMin: 20 10:40:11 -4353.713280 0.2069 MDMin: 21 10:40:12 -4353.713422 0.2352 MDMin: 22 10:40:13 -4353.713452 0.2746 MDMin: 23 10:40:13 -4353.713304 0.3309 MDMin: 24 10:40:14 -4353.713411 0.3149 MDMin: 25 10:40:14 -4353.713604 0.2694 MDMin: 26 10:40:15 -4353.713652 0.2059 MDMin: 27 10:40:15 -4353.713580 0.1402 MDMin: 28 10:40:16 -4353.713617 0.1085 MDMin: 29 10:40:17 -4353.713596 0.0836 MDMin: 30 10:40:17 -4353.713544 0.0589 MDMin: 31 10:40:18 -4353.713443 0.0760 MDMin: 32 10:40:18 -4353.713390 0.1105 MDMin: 33 10:40:18 -4353.713353 0.0403 MDMin: 34 10:40:19 -4353.713286 0.0407 MDMin: 35 10:40:19 -4353.713173 0.0407 MDMin: 36 10:40:20 -4353.713016 0.0410 MDMin: 37 10:40:20 -4353.712792 0.1069 MDMin: 38 10:40:20 -4353.712788 0.0392 MDMin: 39 10:40:21 -4353.712710 0.0379 MDMin: 40 10:40:21 -4353.712585 0.0369 MDMin: 41 10:40:22 -4353.712390 0.0502 MDMin: 42 10:40:23 -4353.712258 0.0728 MDMin: 43 10:40:23 -4353.712199 0.0321 MDMin: 44 10:40:24 -4353.712051 0.0304 MDMin: 45 10:40:24 -4353.711817 0.0282 MDMin: 46 10:40:25 -4353.711491 0.0460 MDMin: 47 10:40:25 -4353.711256 0.0804 MDMin: 48 10:40:26 -4353.711173 0.0374 MDMin: 49 10:40:26 -4353.710973 0.0438 MDMin: 50 10:40:27 -4353.710691 0.0567 MDMin: 51 10:40:28 -4353.710353 0.0813 MDMin: 52 10:40:28 -4353.710049 0.1202 MDMin: 53 10:40:29 -4353.709817 0.1676 MDMin: 54 10:40:29 -4353.709589 0.2313 MDMin: 55 10:40:30 -4353.709295 0.3000 MDMin: 56 10:40:31 -4353.708939 0.2994 MDMin: 57 10:40:31 -4353.708379 0.1888 MDMin: 58 10:40:31 -4353.707459 0.1297 MDMin: 59 10:40:32 -4353.708098 0.0896 MDMin: 60 10:40:32 -4353.707915 0.0619 MDMin: 61 10:40:33 -4353.707728 0.0439 MDMin: 62 10:40:33 -4353.707464 0.0307 MDMin: 63 10:40:34 -4353.707192 0.0324 MDMin: 64 10:40:34 -4353.706953 0.0373 MDMin: 65 10:40:35 -4353.706744 0.0440 MDMin: 66 10:40:36 -4353.706475 0.0547 MDMin: 67 10:40:36 -4353.706183 0.0721 MDMin: 68 10:40:37 -4353.705875 0.0995 MDMin: 69 10:40:37 -4353.705578 0.1416 MDMin: 70 10:40:38 -4353.705234 0.2029 MDMin: 71 10:40:38 -4353.704823 0.2699 MDMin: 72 10:40:39 -4353.704193 0.2930 MDMin: 73 10:40:39 -4353.703082 0.2394 MDMin: 74 10:40:40 -4353.703032 0.1780 MDMin: 75 10:40:40 -4353.703859 0.1437 MDMin: 76 10:40:41 -4353.703654 0.0935 MDMin: 77 10:40:41 -4353.703344 0.0489 MDMin: 78 10:40:41 -4353.702976 0.0779 MDMin: 79 10:40:42 -4353.702720 0.1195 MDMin: 80 10:40:42 -4353.702556 0.1734 MDMin: 81 10:40:42 -4353.702385 0.2477 MDMin: 82 10:40:42 -4353.702194 0.3093 MDMin: 83 10:40:42 -4353.701956 0.2519 MDMin: 84 10:40:42 -4353.701442 0.2105 MDMin: 85 10:40:43 -4353.701629 0.1156 MDMin: 86 10:40:43 -4353.702125 0.0687 MDMin: 87 10:40:43 -4353.701987 0.0442 MDMin: 88 10:40:44 -4353.701761 0.0366 MDMin: 89 10:40:44 -4353.701345 0.0799 MDMin: 90 10:40:45 -4353.701178 0.0667 MDMin: 91 10:40:45 -4353.701495 0.0202 MDMin: 92 10:40:45 -4353.701363 0.0209 MDMin: 93 10:40:46 -4353.701160 0.0223 MDMin: 94 10:40:46 -4353.700833 0.0391 MDMin: 95 10:40:47 -4353.700362 0.0699 MDMin: 96 10:40:47 -4353.700779 0.0293 MDMin: 97 10:40:48 -4353.700656 0.0325 MDMin: 98 10:40:49 -4353.700454 0.0389 MDMin: 99 10:40:49 -4353.700113 0.0512 MDMin: 100 10:40:50 -4353.699537 0.0706 MDMin: 101 10:40:50 -4353.699612 0.0902 MDMin: 102 10:40:51 -4353.699692 0.1136 MDMin: 103 10:40:51 -4353.699566 0.1520 MDMin: 104 10:40:52 -4353.699373 0.2054 MDMin: 105 10:40:52 -4353.699074 0.2460 MDMin: 106 10:40:52 -4353.698530 0.2253 MDMin: 107 10:40:53 -4353.697943 0.1684 MDMin: 108 10:40:53 -4353.698511 0.1438 MDMin: 109 10:40:54 -4353.698412 0.0992 MDMin: 110 10:40:54 -4353.698251 0.0460 MDMin: 111 10:40:55 -4353.698006 0.0574 MDMin: 112 10:40:55 -4353.697678 0.1196 MDMin: 113 10:40:56 -4353.697896 0.0574 MDMin: 114 10:40:56 -4353.697841 0.0403 MDMin: 115 10:40:57 -4353.697787 0.0467 MDMin: 116 10:40:57 -4353.697678 0.0581 MDMin: 117 10:40:58 -4353.697501 0.0787 MDMin: 118 10:40:58 -4353.697213 0.1124 MDMin: 119 10:40:58 -4353.696866 0.1581 MDMin: 120 10:40:59 -4353.696618 0.2069 MDMin: 121 10:40:59 -4353.696524 0.2434 MDMin: 122 10:40:59 -4353.696115 0.2453 MDMin: 123 10:41:00 -4353.695680 0.2063 MDMin: 124 10:41:00 -4353.696214 0.1547 MDMin: 125 10:41:01 -4353.696581 0.1170 MDMin: 126 10:41:01 -4353.696656 0.0872 MDMin: 127 10:41:01 -4353.696557 0.0600 MDMin: 128 10:41:01 -4353.696425 0.0528 MDMin: 129 10:41:02 -4353.696350 0.0513 MDMin: 130 10:41:02 -4353.696291 0.0297 MDMin: 131 10:41:03 -4353.696198 0.0313 MDMin: 132 10:41:03 -4353.696086 0.0371 MDMin: 133 10:41:03 -4353.695974 0.0514 MDMin: 134 10:41:04 -4353.695892 0.0355 MDMin: 135 10:41:04 -4353.695823 0.0241 MDMin: 136 10:41:04 -4353.695725 0.0202 MDMin: 137 10:41:05 -4353.695594 0.0281 MDMin: 138 10:41:05 -4353.695442 0.0311 MDMin: 139 10:41:06 -4353.695413 0.0259 MDMin: 140 10:41:06 -4353.695380 0.0169 MDMin: 141 10:41:06 -4353.695280 0.0196 MDMin: 142 10:41:07 -4353.695114 0.0289 MDMin: 143 10:41:07 -4353.694930 0.0406 MDMin: 144 10:41:08 -4353.694954 0.0250 MDMin: 145 10:41:08 -4353.694918 0.0161 MDMin: 146 10:41:08 -4353.694813 0.0163 MDMin: 147 10:41:08 -4353.694671 0.0208 MDMin: 148 10:41:09 -4353.694535 0.0331 MDMin: 149 10:41:09 -4353.694495 0.0209 MDMin: 150 10:41:09 -4353.694422 0.0183 MDMin: 151 10:41:10 -4353.694319 0.0182 MDMin: 152 10:41:10 -4353.694198 0.0297 MDMin: 153 10:41:10 -4353.694088 0.0348 MDMin: 154 10:41:11 -4353.694010 0.0254 MDMin: 155 10:41:11 -4353.693931 0.0220 MDMin: 156 10:41:11 -4353.693829 0.0237 MDMin: 157 10:41:12 -4353.693705 0.0265 MDMin: 158 10:41:12 -4353.693582 0.0314 MDMin: 159 10:41:12 -4353.693504 0.0343 MDMin: 160 10:41:13 -4353.693440 0.0395 MDMin: 161 10:41:13 -4353.693342 0.0478 MDMin: 162 10:41:13 -4353.693211 0.0617 MDMin: 163 10:41:14 -4353.693035 0.0842 MDMin: 164 10:41:14 -4353.692825 0.1185 MDMin: 165 10:41:14 -4353.692618 0.1661 MDMin: 166 10:41:15 -4353.692363 0.2210 MDMin: 167 10:41:15 -4353.692019 0.2592 MDMin: 168 10:41:15 -4353.691336 0.2480 MDMin: 169 10:41:16 -4353.691076 0.1991 MDMin: 170 10:41:16 -4353.692183 0.1565 MDMin: 171 10:41:16 -4353.692224 0.1171 MDMin: 172 10:41:17 -4353.692146 0.0792 MDMin: 173 10:41:17 -4353.692062 0.0723 MDMin: 174 10:41:17 -4353.692001 0.0469 MDMin: 175 10:41:17 -4353.691939 0.0364 MDMin: 176 10:41:18 -4353.691860 0.0427 MDMin: 177 10:41:18 -4353.691764 0.0541 MDMin: 178 10:41:18 -4353.691666 0.0710 MDMin: 179 10:41:19 -4353.691609 0.0940 MDMin: 180 10:41:19 -4353.691564 0.1275 MDMin: 181 10:41:19 -4353.691469 0.1777 MDMin: 182 10:41:19 -4353.691291 0.2376 MDMin: 183 10:41:20 -4353.690843 0.2674 MDMin: 184 10:41:20 -4353.689900 0.2280 MDMin: 185 10:41:20 -4353.690176 0.1624 MDMin: 186 10:41:21 -4353.691786 0.1272 MDMin: 187 10:41:21 -4353.691839 0.0905 MDMin: 188 10:41:21 -4353.691573 0.0570 MDMin: 189 10:41:22 -4353.691192 0.0758 MDMin: 190 10:41:22 -4353.691648 0.0288 MDMin: 191 10:41:22 -4353.691583 0.0237 MDMin: 192 10:41:23 -4353.691454 0.0309 MDMin: 193 10:41:23 -4353.691297 0.0554 MDMin: 194 10:41:23 -4353.691208 0.0545 MDMin: 195 10:41:24 -4353.691157 0.0190 MDMin: 196 10:41:24 -4353.691067 0.0191 MDMin: 197 10:41:25 -4353.690931 0.0193 MDMin: 198 10:41:25 -4353.690741 0.0347 MDMin: 199 10:41:26 -4353.690547 0.0521 MDMin: 200 10:41:26 -4353.690661 0.0200 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4353.674288 Iterations: 16 Function evaluations: 32 Formation Energy: 2.08712195530552 Migration Energy: 0.8385898764308877 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8448199394413223, 2.090033799500361] [6, 0.8414312766253715, 2.08807994736253] [7, 0.8385898764308877, 2.08712195530552] [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: [0.8448199394413223, 0.8414312766253715] Fitting Results: (array([0.83677652, 1.00542743]), 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: [0.8414312766253715, 0.8385898764308877] Fitting Results: (array([0.83375726, 1.65758786]), 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: [0.8448199394413223, 0.8414312766253715, 0.8385898764308877] Fitting Results: (array([0.83542299, 1.19472612]), array([3.53578318e-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: [2.090033799500361, 2.08807994736253] Fitting Results: (array([2.08539608, 0.57971437]), 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: [2.08807994736253, 2.08712195530552] Fitting Results: (array([2.08549261, 0.5588639 ]), 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: [2.090033799500361, 2.08807994736253, 2.08712195530552] Fitting Results: (array([2.08543936, 0.57366223]), array([3.61416846e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8337572587772778, 0.0016657337535150862] Vacancy Formation Energy: [2.085492614484148, 5.3255806875984746e-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" 0.8337572587772778 "source-unit" "eV" "source-std-uncert-value" 0.0016657337535150862 } "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" 2.085492614484148 "source-unit" "eV" "source-std-uncert-value" 5.3255806875984746e-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" -12.7200000001146 "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" ] } } ]