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: Fe Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 bcc [2.8886456936597833] 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 18:17:40 -1037.540013 1.1711 MDMin: 1 18:17:43 -1037.732726 0.9202 MDMin: 2 18:17:47 -1037.910773 0.4149 MDMin: 3 18:17:49 -1037.968434 0.4854 MDMin: 4 18:17:53 -1037.981276 0.1770 MDMin: 5 18:17:57 -1037.985603 0.2427 MDMin: 6 18:18:00 -1037.987715 0.1822 MDMin: 7 18:18:04 -1037.988654 0.1728 MDMin: 8 18:18:09 -1037.988913 0.0658 MDMin: 9 18:18:13 -1037.989153 0.0827 MDMin: 10 18:18:18 -1037.989234 0.0791 MDMin: 11 18:18:23 -1037.989248 0.0297 MDMin: 12 18:18:30 -1037.989239 0.0281 MDMin: 13 18:18:34 -1037.989149 0.0463 MDMin: 14 18:18:39 -1037.989072 0.0591 MDMin: 15 18:18:45 -1037.989036 0.0609 MDMin: 16 18:18:50 -1037.988916 0.0829 MDMin: 17 18:18:58 -1037.988741 0.1274 MDMin: 18 18:19:06 -1037.988586 0.1897 MDMin: 19 18:19:13 -1037.988494 0.2461 MDMin: 20 18:19:22 -1037.988408 0.3139 MDMin: 21 18:19:27 -1037.988292 0.4232 MDMin: 22 18:19:32 -1037.988158 0.4561 MDMin: 23 18:19:38 -1037.988041 0.3043 MDMin: 24 18:19:44 -1037.987965 0.2971 MDMin: 25 18:19:50 -1037.987875 0.2600 MDMin: 26 18:19:55 -1037.987756 0.2138 MDMin: 27 18:19:59 -1037.987652 0.1783 MDMin: 28 18:20:03 -1037.987579 0.1557 MDMin: 29 18:20:08 -1037.987491 0.1300 MDMin: 30 18:20:11 -1037.987380 0.1013 MDMin: 31 18:20:15 -1037.987282 0.0888 MDMin: 32 18:20:19 -1037.987212 0.0689 MDMin: 33 18:20:24 -1037.987126 0.0552 MDMin: 34 18:20:29 -1037.987018 0.0843 MDMin: 35 18:20:33 -1037.986926 0.0888 MDMin: 36 18:20:37 -1037.986859 0.0549 MDMin: 37 18:20:42 -1037.986776 0.0531 MDMin: 38 18:20:48 -1037.986673 0.0692 MDMin: 39 18:20:53 -1037.986586 0.0861 MDMin: 40 18:20:56 -1037.986523 0.0488 MDMin: 41 18:20:59 -1037.986442 0.0516 MDMin: 42 18:21:03 -1037.986343 0.0636 MDMin: 43 18:21:09 -1037.986262 0.0788 MDMin: 44 18:21:14 -1037.986204 0.0422 MDMin: 45 18:21:20 -1037.986125 0.0474 MDMin: 46 18:21:23 -1037.986027 0.0596 MDMin: 47 18:21:28 -1037.985953 0.0666 MDMin: 48 18:21:31 -1037.985902 0.0321 MDMin: 49 18:21:35 -1037.985821 0.0404 MDMin: 50 18:21:40 -1037.985719 0.0559 MDMin: 51 18:21:44 -1037.985652 0.0535 MDMin: 52 18:21:48 -1037.985608 0.0262 MDMin: 53 18:21:53 -1037.985524 0.0261 MDMin: 54 18:21:57 -1037.985405 0.0471 MDMin: 55 18:22:00 -1037.985333 0.0553 MDMin: 56 18:22:05 -1037.985302 0.0254 MDMin: 57 18:22:07 -1037.985209 0.0251 MDMin: 58 18:22:10 -1037.985073 0.0329 MDMin: 59 18:22:14 -1037.984999 0.0425 MDMin: 60 18:22:18 -1037.984973 0.0242 MDMin: 61 18:22:21 -1037.984879 0.0238 MDMin: 62 18:22:25 -1037.984794 0.0332 MDMin: 63 18:22:31 -1037.984758 0.0233 MDMin: 64 18:22:35 -1037.984694 0.0230 MDMin: 65 18:22:38 -1037.984596 0.0218 MDMin: 66 18:22:40 -1037.984520 0.0281 MDMin: 67 18:22:45 -1037.984381 0.3049 MDMin: 68 18:22:49 -1037.984082 0.1722 MDMin: 69 18:22:53 -1037.983373 0.0579 MDMin: 70 18:22:58 -1037.982504 0.1359 MDMin: 71 18:23:01 -1037.981657 0.2324 MDMin: 72 18:23:05 -1037.980980 0.4424 MDMin: 73 18:23:10 -1037.980536 0.6044 MDMin: 74 18:23:12 -1037.980205 0.7366 MDMin: 75 18:23:17 -1037.979871 0.5743 MDMin: 76 18:23:21 -1037.979538 0.2788 MDMin: 77 18:23:26 -1037.979301 0.2348 MDMin: 78 18:23:28 -1037.979027 0.1653 MDMin: 79 18:23:31 -1037.978691 0.1098 MDMin: 80 18:23:35 -1037.978418 0.0792 MDMin: 81 18:23:40 -1037.978216 0.0632 MDMin: 82 18:23:43 -1037.977952 0.0459 MDMin: 83 18:23:48 -1037.977645 0.0543 MDMin: 84 18:23:50 -1037.977410 0.0649 MDMin: 85 18:23:54 -1037.977234 0.0366 MDMin: 86 18:23:58 -1037.977007 0.0477 MDMin: 87 18:24:02 -1037.976743 0.0607 MDMin: 88 18:24:04 -1037.976541 0.0731 MDMin: 89 18:24:06 -1037.976392 0.0404 MDMin: 90 18:24:08 -1037.976200 0.0485 MDMin: 91 18:24:10 -1037.975976 0.0604 MDMin: 92 18:24:13 -1037.975806 0.0706 MDMin: 93 18:24:17 -1037.975686 0.0366 MDMin: 94 18:24:19 -1037.975521 0.0437 MDMin: 95 18:24:21 -1037.975324 0.0574 MDMin: 96 18:24:24 -1037.975187 0.0615 MDMin: 97 18:24:25 -1037.975093 0.0279 MDMin: 98 18:24:28 -1037.974947 0.0356 MDMin: 99 18:24:32 -1037.974766 0.0525 MDMin: 100 18:24:35 -1037.974650 0.0527 MDMin: 101 18:24:38 -1037.974583 0.0227 MDMin: 102 18:24:42 -1037.974452 0.0222 MDMin: 103 18:24:44 -1037.974268 0.0409 MDMin: 104 18:24:47 -1037.974150 0.0599 MDMin: 105 18:24:51 -1037.974109 0.0211 MDMin: 106 18:24:54 -1037.973984 0.0207 MDMin: 107 18:24:57 -1037.973816 0.0356 MDMin: 108 18:25:01 -1037.973734 0.0396 MDMin: 109 18:25:03 -1037.973705 0.0198 MDMin: 110 18:25:05 -1037.973603 0.0208 MDMin: 111 18:25:10 -1037.973518 0.0304 MDMin: 112 18:25:13 -1037.973480 0.0191 MDMin: 113 18:25:16 -1037.973416 0.0189 MDMin: 114 18:25:20 -1037.973325 0.0186 MDMin: 115 18:25:22 -1037.973260 0.0274 MDMin: 116 18:25:23 -1037.973233 0.0182 MDMin: 117 18:25:27 -1037.973174 0.0180 MDMin: 118 18:25:29 -1037.973086 0.0177 MDMin: 119 18:25:31 -1037.973002 0.0304 MDMin: 120 18:25:34 -1037.972978 0.0172 MDMin: 121 18:25:38 -1037.972955 0.0171 MDMin: 122 18:25:42 -1037.972910 0.0169 MDMin: 123 18:25:45 -1037.972852 0.0167 MDMin: 124 18:25:49 -1037.972813 0.0285 MDMin: 125 18:25:52 -1037.972798 0.0164 MDMin: 126 18:25:54 -1037.972770 0.0163 MDMin: 127 18:25:56 -1037.972727 0.0161 MDMin: 128 18:25:57 -1037.972687 0.0280 MDMin: 129 18:25:59 -1037.972673 0.0158 MDMin: 130 18:26:01 -1037.972664 0.0158 MDMin: 131 18:26:03 -1037.972643 0.0156 MDMin: 132 18:26:05 -1037.972613 0.0155 MDMin: 133 18:26:07 -1037.972579 0.0159 MDMin: 134 18:26:09 -1037.972560 0.0420 MDMin: 135 18:26:11 -1037.972557 0.0152 MDMin: 136 18:26:14 -1037.972520 0.5570 MDMin: 137 18:26:16 -1037.972503 0.3195 MDMin: 138 18:26:19 -1037.972474 0.0840 MDMin: 139 18:26:23 -1037.972458 0.1821 MDMin: 140 18:26:26 -1037.972459 0.0719 MDMin: 141 18:26:28 -1037.972461 0.0391 MDMin: 142 18:26:32 -1037.972473 0.0606 MDMin: 143 18:26:34 -1037.972488 0.0399 MDMin: 144 18:26:36 -1037.972500 0.0280 MDMin: 145 18:26:38 -1037.972529 0.0212 MDMin: 146 18:26:39 -1037.972586 0.1537 MDMin: 147 18:26:40 -1037.972606 0.0703 MDMin: 148 18:26:44 -1037.972665 0.0232 MDMin: 149 18:26:46 -1037.972751 0.0354 MDMin: 150 18:26:50 -1037.972788 0.0228 MDMin: 151 18:26:53 -1037.972832 0.0224 MDMin: 152 18:26:55 -1037.972914 0.0218 MDMin: 153 18:26:56 -1037.973015 0.0263 MDMin: 154 18:26:58 -1037.973078 0.0210 MDMin: 155 18:27:00 -1037.973125 0.0208 MDMin: 156 18:27:03 -1037.973214 0.0205 MDMin: 157 18:27:05 -1037.973339 0.0220 MDMin: 158 18:27:08 -1037.973439 0.0324 MDMin: 159 18:27:10 -1037.973492 0.0197 MDMin: 160 18:27:15 -1037.973580 0.0196 MDMin: 161 18:27:17 -1037.973710 0.0201 MDMin: 162 18:27:20 -1037.973830 0.0352 MDMin: 163 18:27:22 -1037.973897 0.0197 MDMin: 164 18:27:24 -1037.973972 0.0205 MDMin: 165 18:27:26 -1037.974086 0.0218 MDMin: 166 18:27:29 -1037.974209 0.0334 MDMin: 167 18:27:30 -1037.974296 0.0284 MDMin: 168 18:27:32 -1037.974368 0.0268 MDMin: 169 18:27:36 -1037.974468 0.0294 MDMin: 170 18:27:38 -1037.974588 0.0358 MDMin: 171 18:27:40 -1037.974685 0.0378 MDMin: 172 18:27:41 -1037.974761 0.0419 MDMin: 173 18:27:43 -1037.974852 0.0484 MDMin: 174 18:27:45 -1037.974958 0.0584 MDMin: 175 18:27:47 -1037.975055 0.0715 MDMin: 176 18:27:49 -1037.975139 0.0874 MDMin: 177 18:27:52 -1037.975224 0.1100 MDMin: 178 18:27:55 -1037.975316 0.1457 MDMin: 179 18:27:57 -1037.975410 0.2002 MDMin: 180 18:27:59 -1037.975498 0.2796 MDMin: 181 18:28:01 -1037.975584 0.3905 MDMin: 182 18:28:05 -1037.975671 0.5280 MDMin: 183 18:28:06 -1037.975758 0.6287 MDMin: 184 18:28:07 -1037.975841 0.3382 MDMin: 185 18:28:09 -1037.975904 0.2926 MDMin: 186 18:28:11 -1037.975969 0.2173 MDMin: 187 18:28:13 -1037.976051 0.1724 MDMin: 188 18:28:15 -1037.976130 0.1277 MDMin: 189 18:28:17 -1037.976186 0.1102 MDMin: 190 18:28:19 -1037.976244 0.0897 MDMin: 191 18:28:22 -1037.976319 0.0726 MDMin: 192 18:28:24 -1037.976394 0.1134 MDMin: 193 18:28:25 -1037.976445 0.0733 MDMin: 194 18:28:28 -1037.976494 0.0469 MDMin: 195 18:28:29 -1037.976562 0.0675 MDMin: 196 18:28:31 -1037.976632 0.1004 MDMin: 197 18:28:33 -1037.976677 0.0626 MDMin: 198 18:28:35 -1037.976719 0.0403 MDMin: 199 18:28:38 -1037.976780 0.0608 MDMin: 200 18:28:40 -1037.976846 0.0821 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1038.166339 Iterations: 15 Function evaluations: 31 Formation Energy: 1.5671906099332773 Migration Energy: 0.7523614900487701 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:28:53 -1798.058934 1.1732 MDMin: 1 18:28:56 -1798.251968 0.9211 MDMin: 2 18:28:59 -1798.428261 0.4122 MDMin: 3 18:29:02 -1798.485859 0.4961 MDMin: 4 18:29:04 -1798.498309 0.1744 MDMin: 5 18:29:06 -1798.502820 0.1893 MDMin: 6 18:29:08 -1798.504470 0.2006 MDMin: 7 18:29:10 -1798.504894 0.0454 MDMin: 8 18:29:13 -1798.505439 0.0823 MDMin: 9 18:29:15 -1798.505710 0.1109 MDMin: 10 18:29:17 -1798.505776 0.0285 MDMin: 11 18:29:20 -1798.505852 0.0395 MDMin: 12 18:29:23 -1798.505875 0.0669 MDMin: 13 18:29:25 -1798.505839 0.0945 MDMin: 14 18:29:28 -1798.505813 0.1115 MDMin: 15 18:29:31 -1798.505749 0.1552 MDMin: 16 18:29:34 -1798.505638 0.2474 MDMin: 17 18:29:36 -1798.505513 0.3929 MDMin: 18 18:29:38 -1798.505421 0.5300 MDMin: 19 18:29:41 -1798.505353 0.4926 MDMin: 20 18:29:42 -1798.505277 0.3732 MDMin: 21 18:29:45 -1798.505189 0.2975 MDMin: 22 18:29:47 -1798.505109 0.2409 MDMin: 23 18:29:50 -1798.505042 0.2060 MDMin: 24 18:29:53 -1798.504963 0.1683 MDMin: 25 18:29:55 -1798.504873 0.1341 MDMin: 26 18:29:57 -1798.504797 0.1113 MDMin: 27 18:30:00 -1798.504731 0.0947 MDMin: 28 18:30:03 -1798.504651 0.0770 MDMin: 29 18:30:05 -1798.504561 0.0702 MDMin: 30 18:30:06 -1798.504487 0.0631 MDMin: 31 18:30:08 -1798.504422 0.0474 MDMin: 32 18:30:10 -1798.504345 0.0535 MDMin: 33 18:30:13 -1798.504259 0.0636 MDMin: 34 18:30:15 -1798.504187 0.0673 MDMin: 35 18:30:16 -1798.504125 0.0466 MDMin: 36 18:30:18 -1798.504051 0.0549 MDMin: 37 18:30:20 -1798.503969 0.0638 MDMin: 38 18:30:23 -1798.503901 0.0677 MDMin: 39 18:30:26 -1798.503842 0.0454 MDMin: 40 18:30:29 -1798.503772 0.0537 MDMin: 41 18:30:32 -1798.503694 0.0619 MDMin: 42 18:30:34 -1798.503629 0.0646 MDMin: 43 18:30:37 -1798.503574 0.0422 MDMin: 44 18:30:40 -1798.503507 0.0509 MDMin: 45 18:30:42 -1798.503432 0.0585 MDMin: 46 18:30:44 -1798.503371 0.0586 MDMin: 47 18:30:47 -1798.503319 0.0376 MDMin: 48 18:30:51 -1798.503255 0.0470 MDMin: 49 18:30:54 -1798.503183 0.0540 MDMin: 50 18:30:56 -1798.503127 0.0504 MDMin: 51 18:30:59 -1798.503078 0.0326 MDMin: 52 18:31:00 -1798.503016 0.0425 MDMin: 53 18:31:02 -1798.502948 0.0486 MDMin: 54 18:31:04 -1798.502896 0.0416 MDMin: 55 18:31:07 -1798.502849 0.0267 MDMin: 56 18:31:10 -1798.502789 0.0358 MDMin: 57 18:31:12 -1798.502724 0.0419 MDMin: 58 18:31:14 -1798.502676 0.0325 MDMin: 59 18:31:17 -1798.502632 0.0218 MDMin: 60 18:31:19 -1798.502572 0.0280 MDMin: 61 18:31:21 -1798.502510 0.0349 MDMin: 62 18:31:23 -1798.502466 0.0245 MDMin: 63 18:31:24 -1798.502093 0.3846 MDMin: 64 18:31:27 -1798.501767 0.2209 MDMin: 65 18:31:29 -1798.501043 0.0744 MDMin: 66 18:31:31 -1798.500208 0.1483 MDMin: 67 18:31:33 -1798.499627 0.2162 MDMin: 68 18:31:35 -1798.499310 0.2932 MDMin: 69 18:31:36 -1798.498929 0.4137 MDMin: 70 18:31:38 -1798.498442 0.6102 MDMin: 71 18:31:41 -1798.497955 0.7480 MDMin: 72 18:31:43 -1798.497575 0.4076 MDMin: 73 18:31:45 -1798.497373 0.3215 MDMin: 74 18:31:48 -1798.497008 0.1827 MDMin: 75 18:31:50 -1798.496505 0.0963 MDMin: 76 18:31:53 -1798.496252 0.0809 MDMin: 77 18:31:55 -1798.496120 0.0610 MDMin: 78 18:31:56 -1798.495771 0.0398 MDMin: 79 18:31:58 -1798.495243 0.0347 MDMin: 80 18:32:00 -1798.494667 0.1322 MDMin: 81 18:32:01 -1798.494449 0.0946 MDMin: 82 18:32:03 -1798.494369 0.0395 MDMin: 83 18:32:05 -1798.494109 0.0534 MDMin: 84 18:32:06 -1798.493840 0.0680 MDMin: 85 18:32:08 -1798.493683 0.0421 MDMin: 86 18:32:10 -1798.493565 0.0254 MDMin: 87 18:32:11 -1798.493383 0.0334 MDMin: 88 18:32:13 -1798.493175 0.0471 MDMin: 89 18:32:15 -1798.493051 0.0400 MDMin: 90 18:32:16 -1798.492962 0.0252 MDMin: 91 18:32:18 -1798.492805 0.0250 MDMin: 92 18:32:20 -1798.492603 0.0430 MDMin: 93 18:32:22 -1798.492488 0.0438 MDMin: 94 18:32:24 -1798.492434 0.0235 MDMin: 95 18:32:26 -1798.492292 0.0227 MDMin: 96 18:32:27 -1798.492070 0.0218 MDMin: 97 18:32:29 -1798.491811 0.0552 MDMin: 98 18:32:32 -1798.491749 0.0273 MDMin: 99 18:32:34 -1798.491719 0.0205 MDMin: 100 18:32:36 -1798.491622 0.0202 MDMin: 101 18:32:38 -1798.491514 0.0239 MDMin: 102 18:32:41 -1798.491462 0.0197 MDMin: 103 18:32:43 -1798.491428 0.0196 MDMin: 104 18:32:45 -1798.491356 0.0193 MDMin: 105 18:32:46 -1798.491254 0.0189 MDMin: 106 18:32:48 -1798.491180 0.0288 MDMin: 107 18:32:50 -1798.491158 0.0186 MDMin: 108 18:32:51 -1798.491101 0.0183 MDMin: 109 18:32:53 -1798.491022 0.0180 MDMin: 110 18:32:55 -1798.490953 0.0358 MDMin: 111 18:32:57 -1798.490934 0.0176 MDMin: 112 18:32:59 -1798.490913 0.0175 MDMin: 113 18:33:00 -1798.490876 0.0173 MDMin: 114 18:33:03 -1798.490834 0.0182 MDMin: 115 18:33:05 -1798.490812 0.0197 MDMin: 116 18:33:06 -1798.490803 0.0169 MDMin: 117 18:33:08 -1798.490780 0.0168 MDMin: 118 18:33:10 -1798.490748 0.0166 MDMin: 119 18:33:12 -1798.490716 0.0163 MDMin: 120 18:33:14 -1798.490698 0.0293 MDMin: 121 18:33:17 -1798.490695 0.0162 MDMin: 122 18:33:19 -1798.490685 0.0161 MDMin: 123 18:33:21 -1798.490679 0.0160 MDMin: 124 18:33:23 -1798.490676 0.0160 MDMin: 125 18:33:24 -1798.490671 0.0159 MDMin: 126 18:33:25 -1798.490619 0.5569 MDMin: 127 18:33:28 -1798.490609 0.3089 MDMin: 128 18:33:30 -1798.490598 0.0779 MDMin: 129 18:33:32 -1798.490607 0.1761 MDMin: 130 18:33:33 -1798.490625 0.0716 MDMin: 131 18:33:34 -1798.490633 0.0430 MDMin: 132 18:33:36 -1798.490664 0.0677 MDMin: 133 18:33:37 -1798.490700 0.0290 MDMin: 134 18:33:39 -1798.490724 0.0254 MDMin: 135 18:33:40 -1798.490763 0.0207 MDMin: 136 18:33:41 -1798.490825 0.0204 MDMin: 137 18:33:42 -1798.490878 0.0232 MDMin: 138 18:33:44 -1798.490911 0.0200 MDMin: 139 18:33:45 -1798.490972 0.0197 MDMin: 140 18:33:48 -1798.491069 0.0194 MDMin: 141 18:33:50 -1798.491162 0.0225 MDMin: 142 18:33:52 -1798.491208 0.0190 MDMin: 143 18:33:55 -1798.491273 0.0195 MDMin: 144 18:33:57 -1798.491372 0.0206 MDMin: 145 18:33:59 -1798.491482 0.0221 MDMin: 146 18:34:00 -1798.491556 0.0234 MDMin: 147 18:34:03 -1798.491611 0.0245 MDMin: 148 18:34:05 -1798.491687 0.0262 MDMin: 149 18:34:06 -1798.491776 0.0286 MDMin: 150 18:34:08 -1798.491850 0.0311 MDMin: 151 18:34:10 -1798.491910 0.0336 MDMin: 152 18:34:11 -1798.491983 0.0373 MDMin: 153 18:34:14 -1798.492070 0.0428 MDMin: 154 18:34:16 -1798.492157 0.0501 MDMin: 155 18:34:18 -1798.492231 0.0586 MDMin: 156 18:34:19 -1798.492306 0.0699 MDMin: 157 18:34:21 -1798.492391 0.0875 MDMin: 158 18:34:22 -1798.492481 0.1146 MDMin: 159 18:34:24 -1798.492566 0.1529 MDMin: 160 18:34:26 -1798.492648 0.2081 MDMin: 161 18:34:27 -1798.492733 0.2929 MDMin: 162 18:34:30 -1798.492823 0.4188 MDMin: 163 18:34:32 -1798.492914 0.5611 MDMin: 164 18:34:33 -1798.493003 0.6134 MDMin: 165 18:34:34 -1798.493084 0.2230 MDMin: 166 18:34:35 -1798.493142 0.2528 MDMin: 167 18:34:37 -1798.493224 0.1705 MDMin: 168 18:34:38 -1798.493324 0.1368 MDMin: 169 18:34:40 -1798.493394 0.1028 MDMin: 170 18:34:41 -1798.493445 0.0901 MDMin: 171 18:34:44 -1798.493528 0.0760 MDMin: 172 18:34:45 -1798.493633 0.0996 MDMin: 173 18:34:47 -1798.493704 0.0989 MDMin: 174 18:34:49 -1798.493746 0.0560 MDMin: 175 18:34:50 -1798.493826 0.0483 MDMin: 176 18:34:52 -1798.493937 0.0919 MDMin: 177 18:34:54 -1798.494015 0.1120 MDMin: 178 18:34:55 -1798.494047 0.0410 MDMin: 179 18:34:57 -1798.494128 0.0408 MDMin: 180 18:34:59 -1798.494257 0.0429 MDMin: 181 18:34:59 -1798.494413 0.1501 MDMin: 182 18:35:01 -1798.494459 0.0681 MDMin: 183 18:35:03 -1798.494480 0.0327 MDMin: 184 18:35:04 -1798.494550 0.0383 MDMin: 185 18:35:05 -1798.494625 0.0553 MDMin: 186 18:35:06 -1798.494665 0.0278 MDMin: 187 18:35:07 -1798.494707 0.0273 MDMin: 188 18:35:08 -1798.494771 0.0277 MDMin: 189 18:35:10 -1798.494839 0.0499 MDMin: 190 18:35:12 -1798.494873 0.0264 MDMin: 191 18:35:15 -1798.494910 0.0262 MDMin: 192 18:35:16 -1798.494970 0.0259 MDMin: 193 18:35:17 -1798.495036 0.0438 MDMin: 194 18:35:18 -1798.495070 0.0253 MDMin: 195 18:35:20 -1798.495099 0.0252 MDMin: 196 18:35:21 -1798.495153 0.0249 MDMin: 197 18:35:23 -1798.495220 0.0331 MDMin: 198 18:35:26 -1798.495260 0.0308 MDMin: 199 18:35:28 -1798.495281 0.0242 MDMin: 200 18:35:30 -1798.495330 0.0239 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1798.682884 Iterations: 17 Function evaluations: 34 Formation Energy: 1.5658951231148421 Migration Energy: 0.7529037156766663 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 18:35:41 -2859.438326 1.1744 MDMin: 1 18:35:43 -2859.631734 0.9219 MDMin: 2 18:35:45 -2859.807887 0.4107 MDMin: 3 18:35:48 -2859.865670 0.3390 MDMin: 4 18:35:52 -2859.878337 0.1851 MDMin: 5 18:35:54 -2859.882306 0.2567 MDMin: 6 18:35:56 -2859.884489 0.1709 MDMin: 7 18:35:58 -2859.885728 0.1951 MDMin: 8 18:36:01 -2859.886033 0.0717 MDMin: 9 18:36:03 -2859.886335 0.0787 MDMin: 10 18:36:04 -2859.886474 0.0864 MDMin: 11 18:36:05 -2859.886520 0.0294 MDMin: 12 18:36:08 -2859.886564 0.0360 MDMin: 13 18:36:09 -2859.886555 0.0558 MDMin: 14 18:36:12 -2859.886518 0.0618 MDMin: 15 18:36:14 -2859.886491 0.0720 MDMin: 16 18:36:17 -2859.886416 0.1009 MDMin: 17 18:36:19 -2859.886284 0.1642 MDMin: 18 18:36:21 -2859.886129 0.2744 MDMin: 19 18:36:24 -2859.886019 0.3937 MDMin: 20 18:36:27 -2859.885947 0.4922 MDMin: 21 18:36:29 -2859.885859 0.6017 MDMin: 22 18:36:32 -2859.885746 0.3449 MDMin: 23 18:36:34 -2859.885653 0.3171 MDMin: 24 18:36:36 -2859.885586 0.2602 MDMin: 25 18:36:39 -2859.885493 0.2052 MDMin: 26 18:36:41 -2859.885378 0.1515 MDMin: 27 18:36:43 -2859.885296 0.1249 MDMin: 28 18:36:46 -2859.885233 0.1078 MDMin: 29 18:36:47 -2859.885132 0.0832 MDMin: 30 18:36:50 -2859.885007 0.0890 MDMin: 31 18:36:53 -2859.884924 0.0830 MDMin: 32 18:36:55 -2859.884868 0.0419 MDMin: 33 18:36:57 -2859.884767 0.0369 MDMin: 34 18:37:00 -2859.884631 0.0898 MDMin: 35 18:37:04 -2859.884539 0.0923 MDMin: 36 18:37:06 -2859.884491 0.0207 MDMin: 37 18:37:09 -2859.884391 0.0267 MDMin: 38 18:37:10 -2859.884241 0.0654 MDMin: 39 18:37:12 -2859.884119 0.1177 MDMin: 40 18:37:14 -2859.884076 0.0198 MDMin: 41 18:37:16 -2859.883984 0.0210 MDMin: 42 18:37:18 -2859.883839 0.0493 MDMin: 43 18:37:21 -2859.883705 0.1127 MDMin: 44 18:37:23 -2859.883661 0.0208 MDMin: 45 18:37:25 -2859.883592 0.0209 MDMin: 46 18:37:27 -2859.883478 0.0499 MDMin: 47 18:37:30 -2859.883373 0.0835 MDMin: 48 18:37:32 -2859.883328 0.0212 MDMin: 49 18:37:34 -2859.883263 0.0213 MDMin: 50 18:37:35 -2859.883162 0.0436 MDMin: 51 18:37:37 -2859.883074 0.0622 MDMin: 52 18:37:38 -2859.883032 0.0213 MDMin: 53 18:37:39 -2859.882964 0.0213 MDMin: 54 18:37:42 -2859.882864 0.0380 MDMin: 55 18:37:43 -2859.882786 0.0502 MDMin: 56 18:37:45 -2859.882750 0.0211 MDMin: 57 18:37:48 -2859.882676 0.0211 MDMin: 58 18:37:50 -2859.882561 0.0323 MDMin: 59 18:37:52 -2859.881892 0.3275 MDMin: 60 18:37:55 -2859.881625 0.1960 MDMin: 61 18:37:58 -2859.881044 0.0651 MDMin: 62 18:38:00 -2859.880483 0.1110 MDMin: 63 18:38:03 -2859.880166 0.0947 MDMin: 64 18:38:05 -2859.879811 0.1383 MDMin: 65 18:38:07 -2859.879330 0.2205 MDMin: 66 18:38:09 -2859.878839 0.3492 MDMin: 67 18:38:12 -2859.878435 0.5022 MDMin: 68 18:38:15 -2859.878084 0.6425 MDMin: 69 18:38:18 -2859.877727 0.6936 MDMin: 70 18:38:20 -2859.877373 0.2478 MDMin: 71 18:38:23 -2859.877152 0.2692 MDMin: 72 18:38:26 -2859.876854 0.1852 MDMin: 73 18:38:27 -2859.876485 0.1208 MDMin: 74 18:38:29 -2859.876242 0.0894 MDMin: 75 18:38:31 -2859.876069 0.0742 MDMin: 76 18:38:34 -2859.875777 0.0512 MDMin: 77 18:38:36 -2859.875414 0.0798 MDMin: 78 18:38:39 -2859.875192 0.0699 MDMin: 79 18:38:41 -2859.875062 0.0245 MDMin: 80 18:38:44 -2859.874809 0.0255 MDMin: 81 18:38:46 -2859.874457 0.0616 MDMin: 82 18:38:49 -2859.874205 0.0916 MDMin: 83 18:38:52 -2859.874112 0.0234 MDMin: 84 18:38:54 -2859.873900 0.0242 MDMin: 85 18:38:55 -2859.873577 0.0344 MDMin: 86 18:38:58 -2859.873239 0.1175 MDMin: 87 18:39:00 -2859.873146 0.0499 MDMin: 88 18:39:02 -2859.873094 0.0252 MDMin: 89 18:39:04 -2859.872936 0.0250 MDMin: 90 18:39:06 -2859.872716 0.0567 MDMin: 91 18:39:08 -2859.872583 0.0717 MDMin: 92 18:39:10 -2859.872542 0.0243 MDMin: 93 18:39:11 -2859.872399 0.0444 MDMin: 94 18:39:14 -2859.872286 0.0512 MDMin: 95 18:39:16 -2859.872231 0.0224 MDMin: 96 18:39:18 -2859.872130 0.0219 MDMin: 97 18:39:19 -2859.871990 0.0308 MDMin: 98 18:39:20 -2859.871903 0.0400 MDMin: 99 18:39:22 -2859.871874 0.0207 MDMin: 100 18:39:23 -2859.871779 0.0204 MDMin: 101 18:39:26 -2859.871676 0.0338 MDMin: 102 18:39:29 -2859.871631 0.0198 MDMin: 103 18:39:31 -2859.871598 0.0197 MDMin: 104 18:39:34 -2859.871531 0.0194 MDMin: 105 18:39:36 -2859.871440 0.0194 MDMin: 106 18:39:38 -2859.871381 0.0332 MDMin: 107 18:39:40 -2859.871362 0.0187 MDMin: 108 18:39:43 -2859.871308 0.0185 MDMin: 109 18:39:45 -2859.871236 0.0181 MDMin: 110 18:39:48 -2859.871185 0.0300 MDMin: 111 18:39:51 -2859.871172 0.0178 MDMin: 112 18:39:54 -2859.871133 0.0176 MDMin: 113 18:39:56 -2859.871086 0.0174 MDMin: 114 18:39:59 -2859.871055 0.0305 MDMin: 115 18:40:01 -2859.871045 0.0171 MDMin: 116 18:40:04 -2859.871022 0.0170 MDMin: 117 18:40:06 -2859.870990 0.0168 MDMin: 118 18:40:08 -2859.870959 0.0203 MDMin: 119 18:40:11 -2859.870948 0.0224 MDMin: 120 18:40:14 -2859.870944 0.0164 MDMin: 121 18:40:16 -2859.870933 0.0163 MDMin: 122 18:40:18 -2859.870922 0.0170 MDMin: 123 18:40:21 -2859.870916 0.0162 MDMin: 124 18:40:23 -2859.870913 0.0161 MDMin: 125 18:40:25 -2859.870907 0.0161 MDMin: 126 18:40:27 -2859.870843 0.5602 MDMin: 127 18:40:30 -2859.870829 0.3072 MDMin: 128 18:40:32 -2859.870809 0.0762 MDMin: 129 18:40:34 -2859.870806 0.1719 MDMin: 130 18:40:36 -2859.870814 0.0493 MDMin: 131 18:40:37 -2859.870819 0.0400 MDMin: 132 18:40:39 -2859.870842 0.0541 MDMin: 133 18:40:42 -2859.870873 0.0405 MDMin: 134 18:40:44 -2859.870890 0.0238 MDMin: 135 18:40:46 -2859.870927 0.0210 MDMin: 136 18:40:49 -2859.870996 0.0210 MDMin: 137 18:40:51 -2859.871049 0.0301 MDMin: 138 18:40:53 -2859.871070 0.0202 MDMin: 139 18:40:56 -2859.871137 0.0199 MDMin: 140 18:40:58 -2859.871246 0.0195 MDMin: 141 18:41:01 -2859.871337 0.0310 MDMin: 142 18:41:03 -2859.871369 0.0191 MDMin: 143 18:41:05 -2859.871443 0.0192 MDMin: 144 18:41:06 -2859.871562 0.0206 MDMin: 145 18:41:07 -2859.871688 0.0433 MDMin: 146 18:41:09 -2859.871747 0.0283 MDMin: 147 18:41:11 -2859.871791 0.0242 MDMin: 148 18:41:13 -2859.871882 0.0262 MDMin: 149 18:41:14 -2859.872013 0.0300 MDMin: 150 18:41:17 -2859.872135 0.0512 MDMin: 151 18:41:18 -2859.872201 0.0383 MDMin: 152 18:41:19 -2859.872260 0.0422 MDMin: 153 18:41:21 -2859.872348 0.0494 MDMin: 154 18:41:22 -2859.872451 0.0609 MDMin: 155 18:41:25 -2859.872540 0.0753 MDMin: 156 18:41:27 -2859.872612 0.0919 MDMin: 157 18:41:29 -2859.872690 0.1167 MDMin: 158 18:41:32 -2859.872782 0.1588 MDMin: 159 18:41:33 -2859.872877 0.2264 MDMin: 160 18:41:35 -2859.872964 0.3220 MDMin: 161 18:41:38 -2859.873048 0.4469 MDMin: 162 18:41:40 -2859.873135 0.5795 MDMin: 163 18:41:42 -2859.873224 0.5583 MDMin: 164 18:41:43 -2859.873306 0.2192 MDMin: 165 18:41:45 -2859.873362 0.2379 MDMin: 166 18:41:47 -2859.873441 0.1684 MDMin: 167 18:41:49 -2859.873540 0.1299 MDMin: 168 18:41:50 -2859.873611 0.1050 MDMin: 169 18:41:51 -2859.873661 0.0869 MDMin: 170 18:41:52 -2859.873740 0.0720 MDMin: 171 18:41:54 -2859.873841 0.0964 MDMin: 172 18:41:55 -2859.873915 0.1062 MDMin: 173 18:41:57 -2859.873959 0.0524 MDMin: 174 18:41:59 -2859.874033 0.0447 MDMin: 175 18:42:00 -2859.874135 0.0827 MDMin: 176 18:42:02 -2859.874211 0.1120 MDMin: 177 18:42:02 -2859.874248 0.0390 MDMin: 178 18:42:04 -2859.874321 0.0392 MDMin: 179 18:42:05 -2859.874432 0.0676 MDMin: 180 18:42:07 -2859.874524 0.1330 MDMin: 181 18:42:09 -2859.874550 0.0340 MDMin: 182 18:42:10 -2859.874631 0.0308 MDMin: 183 18:42:11 -2859.874743 0.0629 MDMin: 184 18:42:13 -2859.874802 0.0686 MDMin: 185 18:42:15 -2859.874823 0.0277 MDMin: 186 18:42:17 -2859.874893 0.0373 MDMin: 187 18:42:18 -2859.874955 0.0491 MDMin: 188 18:42:20 -2859.874985 0.0268 MDMin: 189 18:42:22 -2859.875037 0.0265 MDMin: 190 18:42:24 -2859.875113 0.0298 MDMin: 191 18:42:25 -2859.875174 0.0472 MDMin: 192 18:42:26 -2859.875198 0.0256 MDMin: 193 18:42:28 -2859.875251 0.0253 MDMin: 194 18:42:28 -2859.875335 0.0249 MDMin: 195 18:42:30 -2859.875422 0.0556 MDMin: 196 18:42:30 -2859.875446 0.0242 MDMin: 197 18:42:32 -2859.875473 0.0241 MDMin: 198 18:42:34 -2859.875525 0.0238 MDMin: 199 18:42:35 -2859.875594 0.0258 MDMin: 200 18:42:36 -2859.875636 0.0328 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2860.063501 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5653238750073797 Migration Energy: 0.7520397580237841 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7523614900487701, 1.5671906099332773] [6, 0.7529037156766663, 1.5658951231148421] [7, 0.7520397580237841, 1.5653238750073797] [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: [0.7523614900487701, 0.7529037156766663] Fitting Results: (array([ 0.75364853, -0.16088013]), 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: [0.7529037156766663, 0.7520397580237841] Fitting Results: (array([0.75057035, 0.50400704]), 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: [0.7523614900487701, 0.7529037156766663, 0.7520397580237841] Fitting Results: (array([0.75226859, 0.03211267]), array([3.67512957e-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: [1.5671906099332773, 1.5658951231148421] Fitting Results: (array([1.56411561, 0.38437521]), 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: [1.5658951231148421, 1.5653238750073797] Fitting Results: (array([1.5643523 , 0.33324905]), 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: [1.5671906099332773, 1.5658951231148421, 1.5653238750073797] Fitting Results: (array([1.56422172, 0.36953513]), array([2.17301654e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7505703497322679, 0.001698240134820339] Vacancy Formation Energy: [1.5643523034230336, 0.00013058529930476404] 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" 0.7505703497322679 "source-unit" "eV" "source-std-uncert-value" 0.001698240134820339 } "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" 2.8886456936597833 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456936597833 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456936597833 "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" [ "Fe" ] } } { "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" 1.5643523034230336 "source-unit" "eV" "source-std-uncert-value" 0.00013058529930476404 } "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" 2.8886456936597833 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456936597833 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456936597833 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.357316393876939 "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" 2.8886456936597833 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8886456936597833 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8886456936597833 "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" [ "Fe" ] } } ]