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: Cr Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 bcc [2.865908771753311] 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 19:45:42 -422.018355 2.0827 MDMin: 1 19:46:06 -422.396415 0.8523 MDMin: 2 19:46:31 -422.572746 0.4946 MDMin: 3 19:46:51 -422.637895 0.2253 MDMin: 4 19:47:15 -422.689110 0.1899 MDMin: 5 19:47:37 -422.721499 0.1751 MDMin: 6 19:47:58 -422.739633 0.1433 MDMin: 7 19:48:17 -422.749417 0.0913 MDMin: 8 19:48:37 -422.760471 0.0774 MDMin: 9 19:48:57 -422.771087 0.0986 MDMin: 10 19:49:19 -422.774814 0.1482 MDMin: 11 19:49:40 -422.778884 0.0640 MDMin: 12 19:50:03 -422.782230 0.0623 MDMin: 13 19:50:23 -422.784510 0.0714 MDMin: 14 19:50:39 -422.786439 0.0587 MDMin: 15 19:50:57 -422.787852 0.0572 MDMin: 16 19:51:13 -422.789144 0.0572 MDMin: 17 19:51:32 -422.789942 0.0574 MDMin: 18 19:51:45 -422.790830 0.0572 MDMin: 19 19:52:00 -422.791645 0.0586 MDMin: 20 19:52:14 -422.792193 0.0588 MDMin: 21 19:52:25 -422.792423 0.0605 MDMin: 22 19:52:37 -422.792554 0.0635 MDMin: 23 19:52:50 -422.793289 0.0612 MDMin: 24 19:53:00 -422.793614 0.0603 MDMin: 25 19:53:10 -422.793726 0.0629 MDMin: 26 19:53:22 -422.793732 0.0830 MDMin: 27 19:53:33 -422.794193 0.0686 MDMin: 28 19:53:44 -422.794428 0.0709 MDMin: 29 19:53:55 -422.794553 0.0778 MDMin: 30 19:54:07 -422.794656 0.1069 MDMin: 31 19:54:19 -422.794764 0.0912 MDMin: 32 19:54:31 -422.794836 0.0845 MDMin: 33 19:54:40 -422.794900 0.0882 MDMin: 34 19:54:51 -422.794959 0.1093 MDMin: 35 19:54:59 -422.795003 0.1076 MDMin: 36 19:55:10 -422.795031 0.0968 MDMin: 37 19:55:20 -422.795067 0.0980 MDMin: 38 19:55:30 -422.795101 0.1068 MDMin: 39 19:55:40 -422.795127 0.1209 MDMin: 40 19:55:50 -422.795145 0.1342 MDMin: 41 19:56:00 -422.795166 0.1474 MDMin: 42 19:56:10 -422.795188 0.1597 MDMin: 43 19:56:20 -422.795203 0.1665 MDMin: 44 19:56:30 -422.795215 0.1699 MDMin: 45 19:56:41 -422.795228 0.1701 MDMin: 46 19:56:52 -422.795242 0.1660 MDMin: 47 19:57:04 -422.795252 0.1602 MDMin: 48 19:57:14 -422.795260 0.1522 MDMin: 49 19:57:24 -422.795269 0.1435 MDMin: 50 19:57:35 -422.795279 0.1300 MDMin: 51 19:57:46 -422.795286 0.1216 MDMin: 52 19:57:57 -422.795291 0.1109 MDMin: 53 19:58:07 -422.795297 0.1028 MDMin: 54 19:58:18 -422.795304 0.0890 MDMin: 55 19:58:29 -422.795309 0.0850 MDMin: 56 19:58:39 -422.795313 0.0753 MDMin: 57 19:58:49 -422.795318 0.0719 MDMin: 58 19:58:57 -422.795324 0.0602 MDMin: 59 19:59:08 -422.795328 0.0612 MDMin: 60 19:59:17 -422.795331 0.0522 MDMin: 61 19:59:26 -422.795334 0.0534 MDMin: 62 19:59:37 -422.795339 0.0607 MDMin: 63 19:59:47 -422.795342 0.0717 MDMin: 64 19:59:59 -422.795344 0.0465 MDMin: 65 20:00:10 -422.795347 0.0480 MDMin: 66 20:00:20 -422.795350 0.0701 MDMin: 67 20:00:30 -422.795353 0.0899 MDMin: 68 20:00:39 -422.795355 0.0696 MDMin: 69 20:00:49 -422.795357 0.0621 MDMin: 70 20:00:59 -422.795359 0.0824 MDMin: 71 20:01:09 -422.795362 0.1088 MDMin: 72 20:01:20 -422.795364 0.1026 MDMin: 73 20:01:31 -422.795366 0.0851 MDMin: 74 20:01:41 -422.795368 0.1007 MDMin: 75 20:01:52 -422.795370 0.1293 MDMin: 76 20:02:02 -422.795373 0.1409 MDMin: 77 20:02:14 -422.795375 0.1194 MDMin: 78 20:02:25 -422.795377 0.1281 MDMin: 79 20:02:37 -422.795379 0.1534 MDMin: 80 20:02:47 -422.795382 0.1793 MDMin: 81 20:02:57 -422.795384 0.1616 MDMin: 82 20:03:06 -422.795387 0.1641 MDMin: 83 20:03:15 -422.795390 0.1803 MDMin: 84 20:03:24 -422.795393 0.2124 MDMin: 85 20:03:34 -422.795396 0.2000 MDMin: 86 20:03:42 -422.795399 0.1987 MDMin: 87 20:03:52 -422.795402 0.2018 MDMin: 88 20:04:02 -422.795406 0.2305 MDMin: 89 20:04:11 -422.795410 0.2177 MDMin: 90 20:04:20 -422.795415 0.2219 MDMin: 91 20:04:30 -422.795419 0.2305 MDMin: 92 20:04:38 -422.795425 0.2344 MDMin: 93 20:04:48 -422.795430 0.2349 MDMin: 94 20:04:57 -422.795436 0.2303 MDMin: 95 20:05:07 -422.795442 0.2245 MDMin: 96 20:05:16 -422.795449 0.2257 MDMin: 97 20:05:24 -422.795457 0.2034 MDMin: 98 20:05:33 -422.795464 0.2103 MDMin: 99 20:05:43 -422.795473 0.1821 MDMin: 100 20:05:51 -422.795483 0.1876 MDMin: 101 20:05:59 -422.795493 0.1554 MDMin: 102 20:06:08 -422.795504 0.1612 MDMin: 103 20:06:16 -422.795516 0.1305 MDMin: 104 20:06:26 -422.795530 0.1348 MDMin: 105 20:06:34 -422.795545 0.1046 MDMin: 106 20:06:42 -422.795560 0.1101 MDMin: 107 20:06:50 -422.795578 0.0850 MDMin: 108 20:07:00 -422.795598 0.0888 MDMin: 109 20:07:08 -422.795618 0.0693 MDMin: 110 20:07:16 -422.795639 0.0704 MDMin: 111 20:07:24 -422.795665 0.0569 MDMin: 112 20:07:31 -422.795694 0.0580 MDMin: 113 20:07:40 -422.795723 0.0471 MDMin: 114 20:07:48 -422.795752 0.0443 MDMin: 115 20:07:58 -422.795790 0.0395 MDMin: 116 20:08:05 -422.795833 0.0477 MDMin: 117 20:08:14 -422.795874 0.0339 MDMin: 118 20:08:23 -422.795917 0.0355 MDMin: 119 20:08:31 -422.795971 0.0300 MDMin: 120 20:08:39 -422.796034 0.0408 MDMin: 121 20:08:47 -422.796095 0.0331 MDMin: 122 20:08:56 -422.796155 0.0305 MDMin: 123 20:09:05 -422.796233 0.0297 MDMin: 124 20:09:14 -422.796326 0.0364 MDMin: 125 20:09:23 -422.796416 0.0362 MDMin: 126 20:09:31 -422.796503 0.0280 MDMin: 127 20:09:40 -422.796613 0.0311 MDMin: 128 20:09:48 -422.796749 0.0333 MDMin: 129 20:09:57 -422.796883 0.0417 MDMin: 130 20:10:05 -422.797009 0.0284 MDMin: 131 20:10:13 -422.797163 0.0340 MDMin: 132 20:10:21 -422.797358 0.0346 MDMin: 133 20:10:29 -422.797558 0.0491 MDMin: 134 20:10:37 -422.797743 0.0328 MDMin: 135 20:10:45 -422.797959 0.0388 MDMin: 136 20:10:54 -422.798235 0.0418 MDMin: 137 20:11:03 -422.798531 0.0582 MDMin: 138 20:11:12 -422.798805 0.0448 MDMin: 139 20:11:22 -422.799108 0.0462 MDMin: 140 20:11:31 -422.799494 0.0502 MDMin: 141 20:11:40 -422.799927 0.0690 MDMin: 142 20:11:48 -422.800336 0.0605 MDMin: 143 20:11:57 -422.800764 0.0568 MDMin: 144 20:12:06 -422.801300 0.0610 MDMin: 145 20:12:14 -422.801923 0.0818 MDMin: 146 20:12:23 -422.802525 0.0802 MDMin: 147 20:12:31 -422.803105 0.0717 MDMin: 148 20:12:40 -422.803845 0.0748 MDMin: 149 20:12:49 -422.804719 0.0971 MDMin: 150 20:12:56 -422.805574 0.1042 MDMin: 151 20:13:06 -422.806448 0.0922 MDMin: 152 20:13:14 -422.807463 0.0937 MDMin: 153 20:13:23 -422.808647 0.1159 MDMin: 154 20:13:32 -422.809936 0.1318 MDMin: 155 20:13:40 -422.811193 0.1197 MDMin: 156 20:13:49 -422.812564 0.1192 MDMin: 157 20:13:58 -422.814264 0.1391 MDMin: 158 20:14:06 -422.816039 0.1648 MDMin: 159 20:14:14 -422.817868 0.1548 MDMin: 160 20:14:22 -422.819850 0.1534 MDMin: 161 20:14:30 -422.822122 0.1697 MDMin: 162 20:14:39 -422.824719 0.2037 MDMin: 163 20:14:48 -422.827339 0.1977 MDMin: 164 20:14:57 -422.830061 0.1970 MDMin: 165 20:15:05 -422.833290 0.2069 MDMin: 166 20:15:13 -422.836810 0.2472 MDMin: 167 20:15:22 -422.840545 0.2432 MDMin: 168 20:15:30 -422.844439 0.2430 MDMin: 169 20:15:38 -422.848753 0.2421 MDMin: 170 20:15:47 -422.853688 0.2793 MDMin: 171 20:15:55 -422.858813 0.2719 MDMin: 172 20:16:03 -422.864111 0.2717 MDMin: 173 20:16:12 -422.870089 0.2621 MDMin: 174 20:16:21 -422.876686 0.3016 MDMin: 175 20:16:30 -422.883863 0.3017 MDMin: 176 20:16:38 -422.891392 0.3217 MDMin: 177 20:16:47 -422.899630 0.3192 MDMin: 178 20:16:55 -422.908913 0.3751 MDMin: 179 20:17:03 -422.918762 0.3834 MDMin: 180 20:17:13 -422.929343 0.4196 MDMin: 181 20:17:21 -422.940643 0.4098 MDMin: 182 20:17:29 -422.953282 0.4653 MDMin: 183 20:17:36 -422.966765 0.4558 MDMin: 184 20:17:43 -422.981010 0.4865 MDMin: 185 20:17:50 -422.996332 0.4524 MDMin: 186 20:17:57 -423.012976 0.4933 MDMin: 187 20:18:04 -423.030787 0.4924 MDMin: 188 20:18:11 -423.049713 0.5002 MDMin: 189 20:18:19 -423.069955 0.5099 MDMin: 190 20:18:27 -423.091749 0.5241 MDMin: 191 20:18:35 -423.115140 0.5384 MDMin: 192 20:18:42 -423.140023 0.5458 MDMin: 193 20:18:50 -423.166571 0.5526 MDMin: 194 20:18:57 -423.194980 0.5646 MDMin: 195 20:19:05 -423.206914 0.5773 MDMin: 196 20:19:12 -423.213519 0.5817 MDMin: 197 20:19:20 -423.219978 0.5900 MDMin: 198 20:19:27 -423.226277 0.6021 MDMin: 199 20:19:34 -423.232399 0.6148 MDMin: 200 20:19:41 -423.238366 0.6256 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 423.404701 Iterations: 14 Function evaluations: 28 Formation Energy: 1.0982274093682918 Migration Energy: -0.17587433226140092 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:20:38 -732.300601 2.1881 MDMin: 1 20:20:46 -732.716605 0.8324 MDMin: 2 20:20:54 -732.905712 0.5019 MDMin: 3 20:21:02 -732.978122 0.2753 MDMin: 4 20:21:10 -733.032150 0.2436 MDMin: 5 20:21:18 -733.070650 0.1505 MDMin: 6 20:21:25 -733.086994 0.1692 MDMin: 7 20:21:33 -733.095233 0.1084 MDMin: 8 20:21:42 -733.106076 0.0757 MDMin: 9 20:21:49 -733.116683 0.0827 MDMin: 10 20:21:57 -733.122731 0.1026 MDMin: 11 20:22:06 -733.127087 0.0617 MDMin: 12 20:22:13 -733.131170 0.0585 MDMin: 13 20:22:22 -733.135920 0.0536 MDMin: 14 20:22:29 -733.138683 0.1153 MDMin: 15 20:22:37 -733.140848 0.0483 MDMin: 16 20:22:45 -733.142012 0.0480 MDMin: 17 20:22:54 -733.143548 0.0480 MDMin: 18 20:23:02 -733.144940 0.0934 MDMin: 19 20:23:10 -733.145665 0.1187 MDMin: 20 20:23:18 -733.146609 0.0474 MDMin: 21 20:23:26 -733.147307 0.0474 MDMin: 22 20:23:34 -733.148194 0.0746 MDMin: 23 20:23:42 -733.148805 0.1664 MDMin: 24 20:23:50 -733.149211 0.0903 MDMin: 25 20:23:58 -733.149445 0.0530 MDMin: 26 20:24:07 -733.149800 0.0547 MDMin: 27 20:24:15 -733.150240 0.0958 MDMin: 28 20:24:23 -733.150557 0.1472 MDMin: 29 20:24:31 -733.150683 0.0598 MDMin: 30 20:24:39 -733.150866 0.0608 MDMin: 31 20:24:46 -733.151103 0.0789 MDMin: 32 20:24:55 -733.151319 0.1222 MDMin: 33 20:25:02 -733.151421 0.0742 MDMin: 34 20:25:10 -733.151516 0.0638 MDMin: 35 20:25:17 -733.151658 0.0652 MDMin: 36 20:25:25 -733.151803 0.1024 MDMin: 37 20:25:32 -733.151897 0.0986 MDMin: 38 20:25:40 -733.151960 0.0808 MDMin: 39 20:25:49 -733.152050 0.0857 MDMin: 40 20:25:57 -733.152160 0.0960 MDMin: 41 20:26:04 -733.152241 0.1047 MDMin: 42 20:26:12 -733.152286 0.0886 MDMin: 43 20:26:20 -733.152347 0.0899 MDMin: 44 20:26:28 -733.152427 0.0926 MDMin: 45 20:26:36 -733.152490 0.1128 MDMin: 46 20:26:44 -733.152528 0.1010 MDMin: 47 20:26:51 -733.152570 0.1042 MDMin: 48 20:26:59 -733.152624 0.1074 MDMin: 49 20:27:06 -733.152674 0.1306 MDMin: 50 20:27:14 -733.152708 0.1095 MDMin: 51 20:27:22 -733.152738 0.1203 MDMin: 52 20:27:29 -733.152776 0.1353 MDMin: 53 20:27:37 -733.152815 0.1538 MDMin: 54 20:27:45 -733.152843 0.1617 MDMin: 55 20:27:54 -733.152866 0.1675 MDMin: 56 20:28:02 -733.152894 0.1732 MDMin: 57 20:28:10 -733.152924 0.1721 MDMin: 58 20:28:17 -733.152946 0.1711 MDMin: 59 20:28:24 -733.152963 0.1613 MDMin: 60 20:28:31 -733.152985 0.1567 MDMin: 61 20:28:39 -733.153011 0.1412 MDMin: 62 20:28:46 -733.153028 0.1340 MDMin: 63 20:28:53 -733.153040 0.1199 MDMin: 64 20:29:01 -733.153059 0.1109 MDMin: 65 20:29:09 -733.153085 0.0945 MDMin: 66 20:29:16 -733.153099 0.0870 MDMin: 67 20:29:24 -733.153106 0.0757 MDMin: 68 20:29:31 -733.153124 0.0661 MDMin: 69 20:29:39 -733.153150 0.0517 MDMin: 70 20:29:46 -733.153182 0.0507 MDMin: 71 20:29:54 -733.153205 0.1663 MDMin: 72 20:30:03 -733.153210 0.0281 MDMin: 73 20:30:10 -733.153221 0.0297 MDMin: 74 20:30:17 -733.153238 0.0335 MDMin: 75 20:30:24 -733.153258 0.0497 MDMin: 76 20:30:31 -733.153274 0.1521 MDMin: 77 20:30:38 -733.153279 0.0669 MDMin: 78 20:30:46 -733.153283 0.0479 MDMin: 79 20:30:54 -733.153292 0.0517 MDMin: 80 20:31:01 -733.153304 0.0641 MDMin: 81 20:31:08 -733.153317 0.1758 MDMin: 82 20:31:16 -733.153323 0.1480 MDMin: 83 20:31:23 -733.153327 0.0677 MDMin: 84 20:31:30 -733.153335 0.0708 MDMin: 85 20:31:38 -733.153348 0.1136 MDMin: 86 20:31:46 -733.153361 0.2981 MDMin: 87 20:31:54 -733.153368 0.1805 MDMin: 88 20:32:02 -733.153374 0.1066 MDMin: 89 20:32:09 -733.153385 0.1174 MDMin: 90 20:32:17 -733.153401 0.2198 MDMin: 91 20:32:24 -733.153416 0.3248 MDMin: 92 20:32:31 -733.153424 0.1606 MDMin: 93 20:32:39 -733.153437 0.1812 MDMin: 94 20:32:47 -733.153457 0.1999 MDMin: 95 20:32:55 -733.153478 0.3048 MDMin: 96 20:33:03 -733.153492 0.2135 MDMin: 97 20:33:11 -733.153509 0.2150 MDMin: 98 20:33:19 -733.153537 0.2168 MDMin: 99 20:33:27 -733.153569 0.2468 MDMin: 100 20:33:34 -733.153591 0.2022 MDMin: 101 20:33:42 -733.153616 0.1878 MDMin: 102 20:33:50 -733.153659 0.1808 MDMin: 103 20:33:57 -733.153711 0.1847 MDMin: 104 20:34:05 -733.153744 0.1531 MDMin: 105 20:34:12 -733.153783 0.1344 MDMin: 106 20:34:20 -733.153853 0.1275 MDMin: 107 20:34:28 -733.153940 0.1312 MDMin: 108 20:34:35 -733.153992 0.1024 MDMin: 109 20:34:42 -733.154054 0.0856 MDMin: 110 20:34:50 -733.154168 0.0825 MDMin: 111 20:34:58 -733.154321 0.0894 MDMin: 112 20:35:06 -733.154415 0.0663 MDMin: 113 20:35:14 -733.154504 0.0509 MDMin: 114 20:35:22 -733.154686 0.0514 MDMin: 115 20:35:30 -733.154978 0.0712 MDMin: 116 20:35:38 -733.155207 0.0820 MDMin: 117 20:35:46 -733.155308 0.0325 MDMin: 118 20:35:52 -733.155620 0.0285 MDMin: 119 20:35:59 -733.156161 0.0288 MDMin: 120 20:36:07 -733.157153 0.0514 MDMin: 121 20:36:15 -733.158022 0.1408 MDMin: 122 20:36:22 -733.158307 0.0373 MDMin: 123 20:36:28 -733.159201 0.0381 MDMin: 124 20:36:36 -733.160464 0.0719 MDMin: 125 20:36:43 -733.161596 0.1019 MDMin: 126 20:36:50 -733.162217 0.0409 MDMin: 127 20:36:56 -733.163390 0.0405 MDMin: 128 20:37:03 -733.165500 0.0676 MDMin: 129 20:37:10 -733.167854 0.1269 MDMin: 130 20:37:17 -733.169278 0.0822 MDMin: 131 20:37:23 -733.170699 0.0517 MDMin: 132 20:37:30 -733.173406 0.0627 MDMin: 133 20:37:38 -733.177281 0.1256 MDMin: 134 20:37:45 -733.180716 0.1704 MDMin: 135 20:37:52 -733.183092 0.0751 MDMin: 136 20:37:58 -733.186802 0.0800 MDMin: 137 20:38:06 -733.192783 0.1402 MDMin: 138 20:38:13 -733.199187 0.2384 MDMin: 139 20:38:20 -733.203774 0.1563 MDMin: 140 20:38:27 -733.209040 0.1219 MDMin: 141 20:38:33 -733.217293 0.1724 MDMin: 142 20:38:40 -733.227777 0.2884 MDMin: 143 20:38:47 -733.236722 0.2907 MDMin: 144 20:38:53 -733.244997 0.1947 MDMin: 145 20:39:00 -733.256879 0.2290 MDMin: 146 20:39:08 -733.272789 0.3545 MDMin: 147 20:39:15 -733.288473 0.4327 MDMin: 148 20:39:22 -733.302404 0.3155 MDMin: 149 20:39:29 -733.319894 0.3224 MDMin: 150 20:39:36 -733.343171 0.4353 MDMin: 151 20:39:43 -733.368042 0.5498 MDMin: 152 20:39:50 -733.391011 0.4469 MDMin: 153 20:39:57 -733.416911 0.4188 MDMin: 154 20:40:04 -733.449740 0.5303 MDMin: 155 20:40:11 -733.486164 0.6552 MDMin: 156 20:40:18 -733.521966 0.6340 MDMin: 157 20:40:25 -733.560829 0.6156 MDMin: 158 20:40:32 -733.607334 0.7082 MDMin: 159 20:40:39 -733.659579 0.8066 MDMin: 160 20:40:46 -733.714195 0.8102 MDMin: 161 20:40:53 -733.773431 0.8015 MDMin: 162 20:41:00 -733.812884 0.8466 MDMin: 163 20:41:07 -733.848816 0.8833 MDMin: 164 20:41:14 -733.887116 0.8860 MDMin: 165 20:41:20 -733.928193 0.8899 MDMin: 166 20:41:27 -733.972783 0.9186 MDMin: 167 20:41:34 -734.021081 0.9647 MDMin: 168 20:41:41 -734.069700 0.9988 MDMin: 169 20:41:48 -734.119781 1.0254 MDMin: 170 20:41:55 -734.174321 1.0459 MDMin: 171 20:42:02 -734.233625 1.0810 MDMin: 172 20:42:09 -734.297938 1.1429 MDMin: 173 20:42:16 -734.367535 1.1961 MDMin: 174 20:42:23 -734.442700 1.2387 MDMin: 175 20:42:30 -734.523706 1.2682 MDMin: 176 20:42:36 -734.610826 1.2847 MDMin: 177 20:42:43 -734.704345 1.2876 MDMin: 178 20:42:51 -734.804523 1.2800 MDMin: 179 20:42:58 -734.911567 1.2603 MDMin: 180 20:43:05 -735.025627 1.2313 MDMin: 181 20:43:12 -735.146802 1.3005 MDMin: 182 20:43:18 -735.274880 1.3823 MDMin: 183 20:43:26 -735.405926 1.4547 MDMin: 184 20:43:33 -735.544142 1.5224 MDMin: 185 20:43:40 -735.689391 1.5755 MDMin: 186 20:43:46 -735.841503 1.6230 MDMin: 187 20:43:53 -736.000211 1.6524 MDMin: 188 20:44:00 -736.165195 1.6760 MDMin: 189 20:44:07 -736.336020 1.6801 MDMin: 190 20:44:14 -736.512173 1.6775 MDMin: 191 20:44:21 -736.683739 1.6563 MDMin: 192 20:44:28 -736.852371 1.6266 MDMin: 193 20:44:34 -736.876388 1.5575 MDMin: 194 20:44:40 -736.894991 1.5175 MDMin: 195 20:44:46 -736.909087 1.4706 MDMin: 196 20:44:52 -736.920262 1.3808 MDMin: 197 20:44:59 -736.927042 1.2792 MDMin: 198 20:45:05 -736.930458 1.1984 MDMin: 199 20:45:11 -736.927234 1.1138 MDMin: 200 20:45:17 -736.924788 1.2678 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 736.902771 Iterations: 21 Function evaluations: 42 Formation Energy: 0.8729236108678151 Migration Energy: -3.297943160869181 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 20:46:04 -1165.484902 2.2807 MDMin: 1 20:46:10 -1165.940186 1.1032 MDMin: 2 20:46:17 -1166.149852 0.5035 MDMin: 3 20:46:24 -1166.226272 0.3911 MDMin: 4 20:46:30 -1166.284368 0.3480 MDMin: 5 20:46:36 -1166.327729 0.1776 MDMin: 6 20:46:43 -1166.343761 0.2086 MDMin: 7 20:46:49 -1166.355451 0.1744 MDMin: 8 20:46:56 -1166.368264 0.1119 MDMin: 9 20:47:02 -1166.379289 0.1215 MDMin: 10 20:47:09 -1166.386809 0.1022 MDMin: 11 20:47:15 -1166.393394 0.0837 MDMin: 12 20:47:21 -1166.399428 0.0717 MDMin: 13 20:47:28 -1166.405253 0.1109 MDMin: 14 20:47:34 -1166.409438 0.1213 MDMin: 15 20:47:40 -1166.414645 0.0520 MDMin: 16 20:47:46 -1166.418640 0.0484 MDMin: 17 20:47:52 -1166.422885 0.0904 MDMin: 18 20:47:58 -1166.424524 0.1418 MDMin: 19 20:48:05 -1166.429848 0.0424 MDMin: 20 20:48:11 -1166.432466 0.0402 MDMin: 21 20:48:17 -1166.435358 0.0742 MDMin: 22 20:48:23 -1166.435574 0.1414 MDMin: 23 20:48:28 -1166.440195 0.0632 MDMin: 24 20:48:34 -1166.442120 0.0363 MDMin: 25 20:48:41 -1166.443907 0.0572 MDMin: 26 20:48:47 -1166.444330 0.1113 MDMin: 27 20:48:53 -1166.445717 0.1147 MDMin: 28 20:49:00 -1166.448934 0.0363 MDMin: 29 20:49:06 -1166.450280 0.0369 MDMin: 30 20:49:12 -1166.451103 0.0764 MDMin: 31 20:49:18 -1166.448980 0.1502 MDMin: 32 20:49:25 -1166.454064 0.0473 MDMin: 33 20:49:31 -1166.455108 0.0398 MDMin: 34 20:49:37 -1166.455811 0.0699 MDMin: 35 20:49:44 -1166.455251 0.1374 MDMin: 36 20:49:50 -1166.457147 0.1196 MDMin: 37 20:49:56 -1166.458579 0.0512 MDMin: 38 20:50:02 -1166.459276 0.0736 MDMin: 39 20:50:08 -1166.459712 0.1420 MDMin: 40 20:50:15 -1166.460114 0.1905 MDMin: 41 20:50:21 -1166.461272 0.0626 MDMin: 42 20:50:28 -1166.461800 0.0660 MDMin: 43 20:50:34 -1166.462392 0.1351 MDMin: 44 20:50:41 -1166.462805 0.1982 MDMin: 45 20:50:48 -1166.463345 0.1003 MDMin: 46 20:50:55 -1166.463721 0.0766 MDMin: 47 20:51:01 -1166.464191 0.1309 MDMin: 48 20:51:08 -1166.464612 0.1936 MDMin: 49 20:51:14 -1166.464933 0.1404 MDMin: 50 20:51:20 -1166.465206 0.0822 MDMin: 51 20:51:26 -1166.465559 0.1148 MDMin: 52 20:51:33 -1166.465922 0.1710 MDMin: 53 20:51:38 -1166.466193 0.1645 MDMin: 54 20:51:45 -1166.466401 0.0844 MDMin: 55 20:51:51 -1166.466665 0.0979 MDMin: 56 20:51:57 -1166.466971 0.1573 MDMin: 57 20:52:02 -1166.467210 0.1640 MDMin: 58 20:52:09 -1166.467377 0.0985 MDMin: 59 20:52:16 -1166.467582 0.0903 MDMin: 60 20:52:22 -1166.467831 0.1513 MDMin: 61 20:52:28 -1166.468035 0.1680 MDMin: 62 20:52:35 -1166.468178 0.1074 MDMin: 63 20:52:41 -1166.468340 0.0925 MDMin: 64 20:52:48 -1166.468538 0.1349 MDMin: 65 20:52:54 -1166.468715 0.1738 MDMin: 66 20:53:00 -1166.468836 0.1068 MDMin: 67 20:53:06 -1166.468967 0.0995 MDMin: 68 20:53:13 -1166.469126 0.1215 MDMin: 69 20:53:20 -1166.469277 0.1755 MDMin: 70 20:53:26 -1166.469384 0.1151 MDMin: 71 20:53:33 -1166.469489 0.0986 MDMin: 72 20:53:39 -1166.469620 0.1198 MDMin: 73 20:53:46 -1166.469749 0.1652 MDMin: 74 20:53:52 -1166.469844 0.1391 MDMin: 75 20:53:58 -1166.469932 0.0960 MDMin: 76 20:54:04 -1166.470038 0.1296 MDMin: 77 20:54:10 -1166.470150 0.1630 MDMin: 78 20:54:16 -1166.470235 0.1712 MDMin: 79 20:54:22 -1166.470310 0.1141 MDMin: 80 20:54:29 -1166.470397 0.1412 MDMin: 81 20:54:35 -1166.470491 0.1768 MDMin: 82 20:54:41 -1166.470570 0.2044 MDMin: 83 20:54:47 -1166.470634 0.1430 MDMin: 84 20:54:53 -1166.470705 0.1569 MDMin: 85 20:54:59 -1166.470784 0.1905 MDMin: 86 20:55:06 -1166.470854 0.2285 MDMin: 87 20:55:11 -1166.470912 0.1904 MDMin: 88 20:55:18 -1166.470970 0.1717 MDMin: 89 20:55:23 -1166.471035 0.2263 MDMin: 90 20:55:30 -1166.471096 0.2447 MDMin: 91 20:55:36 -1166.471146 0.2351 MDMin: 92 20:55:42 -1166.471196 0.1934 MDMin: 93 20:55:48 -1166.471251 0.2433 MDMin: 94 20:55:54 -1166.471303 0.2593 MDMin: 95 20:55:59 -1166.471348 0.2479 MDMin: 96 20:56:05 -1166.471390 0.1932 MDMin: 97 20:56:11 -1166.471436 0.2315 MDMin: 98 20:56:17 -1166.471483 0.2428 MDMin: 99 20:56:23 -1166.471520 0.2239 MDMin: 100 20:56:29 -1166.471557 0.1653 MDMin: 101 20:56:36 -1166.471597 0.1963 MDMin: 102 20:56:41 -1166.471637 0.2054 MDMin: 103 20:56:47 -1166.471670 0.1779 MDMin: 104 20:56:53 -1166.471701 0.1247 MDMin: 105 20:56:59 -1166.471738 0.1540 MDMin: 106 20:57:05 -1166.471774 0.1634 MDMin: 107 20:57:10 -1166.471801 0.1304 MDMin: 108 20:57:16 -1166.471829 0.0922 MDMin: 109 20:57:21 -1166.471862 0.1178 MDMin: 110 20:57:27 -1166.471895 0.1286 MDMin: 111 20:57:32 -1166.471919 0.0948 MDMin: 112 20:57:38 -1166.471943 0.0652 MDMin: 113 20:57:43 -1166.471975 0.0924 MDMin: 114 20:57:49 -1166.472004 0.1051 MDMin: 115 20:57:54 -1166.472027 0.0756 MDMin: 116 20:58:00 -1166.472048 0.0498 MDMin: 117 20:58:06 -1166.472077 0.0762 MDMin: 118 20:58:12 -1166.472105 0.0916 MDMin: 119 20:58:17 -1166.472125 0.0702 MDMin: 120 20:58:23 -1166.472145 0.0447 MDMin: 121 20:58:29 -1166.472170 0.0658 MDMin: 122 20:58:34 -1166.472198 0.0839 MDMin: 123 20:58:40 -1166.472217 0.0781 MDMin: 124 20:58:45 -1166.472235 0.0499 MDMin: 125 20:58:51 -1166.472257 0.0685 MDMin: 126 20:58:57 -1166.472284 0.0896 MDMin: 127 20:59:02 -1166.472303 0.0991 MDMin: 128 20:59:07 -1166.472320 0.0586 MDMin: 129 20:59:12 -1166.472339 0.0742 MDMin: 130 20:59:17 -1166.472365 0.0980 MDMin: 131 20:59:22 -1166.472385 0.1234 MDMin: 132 20:59:28 -1166.472399 0.0729 MDMin: 133 20:59:33 -1166.472421 0.0840 MDMin: 134 20:59:39 -1166.472442 0.1085 MDMin: 135 20:59:45 -1166.472466 0.1483 MDMin: 136 20:59:50 -1166.472482 0.0992 MDMin: 137 20:59:55 -1166.472498 0.0996 MDMin: 138 21:00:00 -1166.472524 0.1219 MDMin: 139 21:00:05 -1166.472546 0.1727 MDMin: 140 21:00:10 -1166.472562 0.1393 MDMin: 141 21:00:16 -1166.472584 0.1231 MDMin: 142 21:00:21 -1166.472606 0.1403 MDMin: 143 21:00:26 -1166.472628 0.1983 MDMin: 144 21:00:31 -1166.472655 0.1894 MDMin: 145 21:00:36 -1166.472674 0.1580 MDMin: 146 21:00:42 -1166.472696 0.1672 MDMin: 147 21:00:47 -1166.472722 0.2269 MDMin: 148 21:00:52 -1166.472746 0.2454 MDMin: 149 21:00:57 -1166.472768 0.2073 MDMin: 150 21:01:03 -1166.472803 0.2059 MDMin: 151 21:01:08 -1166.472834 0.2603 MDMin: 152 21:01:13 -1166.472865 0.3032 MDMin: 153 21:01:18 -1166.472894 0.2698 MDMin: 154 21:01:23 -1166.472926 0.2574 MDMin: 155 21:01:29 -1166.472963 0.2989 MDMin: 156 21:01:34 -1166.473003 0.3592 MDMin: 157 21:01:38 -1166.473042 0.3370 MDMin: 158 21:01:43 -1166.473083 0.3176 MDMin: 159 21:01:48 -1166.473130 0.3391 MDMin: 160 21:01:54 -1166.473184 0.4071 MDMin: 161 21:01:59 -1166.473237 0.3944 MDMin: 162 21:02:04 -1166.473293 0.3728 MDMin: 163 21:02:09 -1166.473356 0.3702 MDMin: 164 21:02:14 -1166.473428 0.4351 MDMin: 165 21:02:19 -1166.473503 0.4249 MDMin: 166 21:02:25 -1166.473579 0.4016 MDMin: 167 21:02:30 -1166.473665 0.3763 MDMin: 168 21:02:36 -1166.473764 0.4300 MDMin: 169 21:02:41 -1166.473869 0.4162 MDMin: 170 21:02:46 -1166.473975 0.3885 MDMin: 171 21:02:51 -1166.474094 0.3478 MDMin: 172 21:02:56 -1166.474231 0.3884 MDMin: 173 21:03:01 -1166.474377 0.3706 MDMin: 174 21:03:07 -1166.474525 0.3372 MDMin: 175 21:03:12 -1166.474690 0.2915 MDMin: 176 21:03:17 -1166.474883 0.3229 MDMin: 177 21:03:22 -1166.475088 0.3040 MDMin: 178 21:03:28 -1166.475294 0.2671 MDMin: 179 21:03:33 -1166.475525 0.2254 MDMin: 180 21:03:38 -1166.475798 0.2532 MDMin: 181 21:03:43 -1166.476088 0.2358 MDMin: 182 21:03:49 -1166.476373 0.1988 MDMin: 183 21:03:54 -1166.476699 0.1661 MDMin: 184 21:03:59 -1166.477092 0.1940 MDMin: 185 21:04:04 -1166.477502 0.1794 MDMin: 186 21:04:09 -1166.477897 0.1453 MDMin: 187 21:04:14 -1166.478363 0.1221 MDMin: 188 21:04:19 -1166.478937 0.1515 MDMin: 189 21:04:24 -1166.479523 0.1407 MDMin: 190 21:04:29 -1166.480077 0.1110 MDMin: 191 21:04:34 -1166.480748 0.0946 MDMin: 192 21:04:39 -1166.481590 0.1251 MDMin: 193 21:04:43 -1166.482443 0.1201 MDMin: 194 21:04:48 -1166.483233 0.0948 MDMin: 195 21:04:53 -1166.484195 0.0806 MDMin: 196 21:04:58 -1166.485422 0.1105 MDMin: 197 21:05:03 -1166.486685 0.1125 MDMin: 198 21:05:08 -1166.487838 0.0964 MDMin: 199 21:05:13 -1166.489200 0.0850 MDMin: 200 21:05:17 -1166.490953 0.1163 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1166.484504 Iterations: 15 Function evaluations: 30 Formation Energy: 0.3418162765840407 Migration Energy: 0.49910928852773395 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, -0.17587433226140092, 1.0982274093682918] [6, -3.297943160869181, 0.8729236108678151] [7, 0.49910928852773395, 0.3418162765840407] [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: [-0.17587433226140092, -3.297943160869181] Fitting Results: (array([ -7.58649924, 926.32811398]), 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: [-3.297943160869181, 0.49910928852773395] Fitting Results: (array([ 6.95708826, -2215.08678639]), 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: [-0.17587433226140092, -3.297943160869181, 0.49910928852773395] Fitting Results: (array([-1.06664428, 14.48848248]), array([8.20403191]), 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: [1.0982274093682918, 0.8729236108678151] Fitting Results: (array([ 0.56344037, 66.84837977]), 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: [0.8729236108678151, 0.3418162765840407] Fitting Results: (array([ -0.56148439, 309.83212742]), 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: [1.0982274093682918, 0.8729236108678151, 0.3418162765840407] Fitting Results: (array([5.91393339e-02, 1.37377813e+02]), array([0.04908301]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [6.957088257580755, 8.023732539534851] Vacancy Formation Energy: [-0.5614843864497804, 0.6206237203290115] 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" 6.957088257580755 "source-unit" "eV" "source-std-uncert-value" 8.023732539534851 } "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" [ "bcc" ] } "host-a" { "source-value" 2.865908771753311 "source-unit" "angstrom" } "host-b" { "source-value" 2.865908771753311 "source-unit" "angstrom" } "host-c" { "source-value" 2.865908771753311 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -0.5614843864497804 "source-unit" "eV" "source-std-uncert-value" 0.6206237203290115 } "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" [ "bcc" ] } "host-a" { "source-value" 2.865908771753311 "source-unit" "angstrom" } "host-b" { "source-value" 2.865908771753311 "source-unit" "angstrom" } "host-c" { "source-value" 2.865908771753311 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.408249428028909 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.865908771753311 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.865908771753311 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.865908771753311 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]