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 EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 bcc [2.8822117894887933] 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 16:27:06 -1019.913233 1.1728 MDMin: 1 16:27:06 -1020.087465 0.8354 MDMin: 2 16:27:06 -1020.346675 0.3413 MDMin: 3 16:27:07 -1020.496007 0.1706 MDMin: 4 16:27:07 -1020.553267 0.1629 MDMin: 5 16:27:07 -1020.577281 0.0871 MDMin: 6 16:27:07 -1020.587906 0.0768 MDMin: 7 16:27:08 -1020.599876 0.0718 MDMin: 8 16:27:09 -1020.611714 0.0756 MDMin: 9 16:27:09 -1020.619558 0.0915 MDMin: 10 16:27:09 -1020.622034 0.1067 MDMin: 11 16:27:10 -1020.626940 0.0763 MDMin: 12 16:27:11 -1020.629871 0.0643 MDMin: 13 16:27:11 -1020.632531 0.0702 MDMin: 14 16:27:12 -1020.635210 0.0629 MDMin: 15 16:27:13 -1020.637131 0.0735 MDMin: 16 16:27:13 -1020.638470 0.0658 MDMin: 17 16:27:14 -1020.640778 0.0664 MDMin: 18 16:27:14 -1020.641971 0.0637 MDMin: 19 16:27:14 -1020.643364 0.0657 MDMin: 20 16:27:15 -1020.644651 0.0616 MDMin: 21 16:27:15 -1020.644796 0.0690 MDMin: 22 16:27:16 -1020.646307 0.0606 MDMin: 23 16:27:16 -1020.647504 0.0641 MDMin: 24 16:27:16 -1020.648154 0.0631 MDMin: 25 16:27:17 -1020.648983 0.0642 MDMin: 26 16:27:18 -1020.649899 0.0623 MDMin: 27 16:27:18 -1020.650549 0.1069 MDMin: 28 16:27:19 -1020.651186 0.0697 MDMin: 29 16:27:20 -1020.651512 0.0636 MDMin: 30 16:27:20 -1020.651941 0.0621 MDMin: 31 16:27:21 -1020.652522 0.0638 MDMin: 32 16:27:21 -1020.653221 0.0608 MDMin: 33 16:27:22 -1020.653934 0.0873 MDMin: 34 16:27:22 -1020.654347 0.0928 MDMin: 35 16:27:23 -1020.654532 0.0595 MDMin: 36 16:27:23 -1020.654869 0.0582 MDMin: 37 16:27:24 -1020.655342 0.0555 MDMin: 38 16:27:24 -1020.655937 0.0535 MDMin: 39 16:27:25 -1020.656630 0.0553 MDMin: 40 16:27:25 -1020.657289 0.1207 MDMin: 41 16:27:26 -1020.657557 0.0679 MDMin: 42 16:27:26 -1020.657733 0.0623 MDMin: 43 16:27:27 -1020.658034 0.0646 MDMin: 44 16:27:27 -1020.658457 0.0679 MDMin: 45 16:27:28 -1020.658996 0.0729 MDMin: 46 16:27:28 -1020.659637 0.0773 MDMin: 47 16:27:29 -1020.660310 0.1107 MDMin: 48 16:27:30 -1020.660683 0.1334 MDMin: 49 16:27:31 -1020.660797 0.0793 MDMin: 50 16:27:31 -1020.661065 0.0811 MDMin: 51 16:27:32 -1020.661418 0.0751 MDMin: 52 16:27:33 -1020.661842 0.0774 MDMin: 53 16:27:33 -1020.662260 0.0854 MDMin: 54 16:27:34 -1020.662555 0.0727 MDMin: 55 16:27:35 -1020.662800 0.0578 MDMin: 56 16:27:36 -1020.663111 0.0618 MDMin: 57 16:27:37 -1020.663504 0.0529 MDMin: 58 16:27:38 -1020.663942 0.0665 MDMin: 59 16:27:39 -1020.664318 0.0823 MDMin: 60 16:27:40 -1020.664581 0.0732 MDMin: 61 16:27:41 -1020.664864 0.0798 MDMin: 62 16:27:42 -1020.665222 0.0877 MDMin: 63 16:27:43 -1020.665642 0.0979 MDMin: 64 16:27:43 -1020.666057 0.1064 MDMin: 65 16:27:44 -1020.666374 0.1156 MDMin: 66 16:27:44 -1020.666642 0.1190 MDMin: 67 16:27:45 -1020.666962 0.1276 MDMin: 68 16:27:46 -1020.667351 0.1326 MDMin: 69 16:27:47 -1020.667773 0.1455 MDMin: 70 16:27:48 -1020.668134 0.1432 MDMin: 71 16:27:48 -1020.668405 0.1536 MDMin: 72 16:27:49 -1020.668696 0.1490 MDMin: 73 16:27:50 -1020.669055 0.1590 MDMin: 74 16:27:51 -1020.669464 0.1485 MDMin: 75 16:27:52 -1020.669845 0.1598 MDMin: 76 16:27:53 -1020.670124 0.1350 MDMin: 77 16:27:55 -1020.670391 0.1407 MDMin: 78 16:27:56 -1020.670719 0.1156 MDMin: 79 16:27:57 -1020.671109 0.1178 MDMin: 80 16:27:58 -1020.671490 0.0853 MDMin: 81 16:27:59 -1020.671764 0.0931 MDMin: 82 16:28:00 -1020.672008 0.0673 MDMin: 83 16:28:01 -1020.672312 0.0664 MDMin: 84 16:28:02 -1020.672685 0.0533 MDMin: 85 16:28:03 -1020.673073 0.0575 MDMin: 86 16:28:04 -1020.673372 0.0501 MDMin: 87 16:28:05 -1020.673598 0.0367 MDMin: 88 16:28:06 -1020.673861 0.0329 MDMin: 89 16:28:07 -1020.674189 0.0353 MDMin: 90 16:28:07 -1020.674553 0.0471 MDMin: 91 16:28:08 -1020.674883 0.0687 MDMin: 92 16:28:09 -1020.675124 0.0515 MDMin: 93 16:28:10 -1020.675347 0.0442 MDMin: 94 16:28:11 -1020.675614 0.0475 MDMin: 95 16:28:12 -1020.675926 0.0517 MDMin: 96 16:28:13 -1020.676248 0.0733 MDMin: 97 16:28:14 -1020.676521 0.0864 MDMin: 98 16:28:15 -1020.676736 0.0648 MDMin: 99 16:28:16 -1020.676956 0.0688 MDMin: 100 16:28:17 -1020.677213 0.0738 MDMin: 101 16:28:18 -1020.677497 0.0810 MDMin: 102 16:28:19 -1020.677771 0.1035 MDMin: 103 16:28:19 -1020.677996 0.1009 MDMin: 104 16:28:20 -1020.678192 0.1097 MDMin: 105 16:28:21 -1020.678406 0.1190 MDMin: 106 16:28:22 -1020.678649 0.1303 MDMin: 107 16:28:23 -1020.678901 0.1415 MDMin: 108 16:28:25 -1020.679126 0.1521 MDMin: 109 16:28:26 -1020.679313 0.1597 MDMin: 110 16:28:27 -1020.679498 0.1679 MDMin: 111 16:28:27 -1020.679705 0.1768 MDMin: 112 16:28:28 -1020.679930 0.1897 MDMin: 113 16:28:29 -1020.680144 0.1960 MDMin: 114 16:28:30 -1020.680321 0.2088 MDMin: 115 16:28:31 -1020.680484 0.2074 MDMin: 116 16:28:31 -1020.680664 0.2194 MDMin: 117 16:28:32 -1020.680863 0.2163 MDMin: 118 16:28:32 -1020.681058 0.2321 MDMin: 119 16:28:33 -1020.681221 0.2215 MDMin: 120 16:28:34 -1020.681367 0.2327 MDMin: 121 16:28:34 -1020.681528 0.2226 MDMin: 122 16:28:35 -1020.681710 0.2265 MDMin: 123 16:28:35 -1020.681893 0.1987 MDMin: 124 16:28:36 -1020.682045 0.1943 MDMin: 125 16:28:36 -1020.682178 0.1688 MDMin: 126 16:28:36 -1020.682331 0.1540 MDMin: 127 16:28:37 -1020.682510 0.1235 MDMin: 128 16:28:37 -1020.682689 0.1066 MDMin: 129 16:28:37 -1020.682828 0.0846 MDMin: 130 16:28:38 -1020.682959 0.0742 MDMin: 131 16:28:39 -1020.683122 0.0585 MDMin: 132 16:28:40 -1020.683313 0.0506 MDMin: 133 16:28:40 -1020.683505 0.0596 MDMin: 134 16:28:40 -1020.683651 0.0427 MDMin: 135 16:28:41 -1020.683793 0.0373 MDMin: 136 16:28:41 -1020.683971 0.0342 MDMin: 137 16:28:42 -1020.684179 0.0398 MDMin: 138 16:28:43 -1020.684397 0.0518 MDMin: 139 16:28:44 -1020.684569 0.0473 MDMin: 140 16:28:45 -1020.684725 0.0327 MDMin: 141 16:28:45 -1020.684920 0.0341 MDMin: 142 16:28:46 -1020.685161 0.0379 MDMin: 143 16:28:47 -1020.685421 0.0633 MDMin: 144 16:28:48 -1020.685643 0.0584 MDMin: 145 16:28:49 -1020.685830 0.0444 MDMin: 146 16:28:50 -1020.686051 0.0403 MDMin: 147 16:28:51 -1020.686328 0.0505 MDMin: 148 16:28:52 -1020.686645 0.0671 MDMin: 149 16:28:53 -1020.686942 0.0876 MDMin: 150 16:28:53 -1020.687190 0.0615 MDMin: 151 16:28:54 -1020.687455 0.0538 MDMin: 152 16:28:54 -1020.687784 0.0562 MDMin: 153 16:28:55 -1020.688158 0.0840 MDMin: 154 16:28:56 -1020.688556 0.1049 MDMin: 155 16:28:56 -1020.688904 0.0975 MDMin: 156 16:28:57 -1020.689245 0.0727 MDMin: 157 16:28:58 -1020.689651 0.0758 MDMin: 158 16:28:59 -1020.690138 0.0938 MDMin: 159 16:29:00 -1020.690648 0.1257 MDMin: 160 16:29:01 -1020.691145 0.1288 MDMin: 161 16:29:02 -1020.691610 0.1028 MDMin: 162 16:29:02 -1020.692131 0.0936 MDMin: 163 16:29:03 -1020.692732 0.1089 MDMin: 164 16:29:03 -1020.693436 0.1387 MDMin: 165 16:29:04 -1020.694134 0.1519 MDMin: 166 16:29:05 -1020.694764 0.1311 MDMin: 167 16:29:06 -1020.695460 0.1172 MDMin: 168 16:29:07 -1020.696275 0.1289 MDMin: 169 16:29:07 -1020.697185 0.1437 MDMin: 170 16:29:08 -1020.698153 0.1649 MDMin: 171 16:29:10 -1020.699064 0.1640 MDMin: 172 16:29:10 -1020.699989 0.1744 MDMin: 173 16:29:11 -1020.701077 0.1854 MDMin: 174 16:29:12 -1020.702300 0.1968 MDMin: 175 16:29:13 -1020.703628 0.2075 MDMin: 176 16:29:13 -1020.704868 0.2171 MDMin: 177 16:29:14 -1020.706166 0.2268 MDMin: 178 16:29:15 -1020.707627 0.2369 MDMin: 179 16:29:15 -1020.709283 0.2468 MDMin: 180 16:29:16 -1020.711088 0.2557 MDMin: 181 16:29:17 -1020.712805 0.2631 MDMin: 182 16:29:18 -1020.714575 0.2686 MDMin: 183 16:29:19 -1020.716499 0.2730 MDMin: 184 16:29:20 -1020.718785 0.2760 MDMin: 185 16:29:21 -1020.721221 0.2734 MDMin: 186 16:29:22 -1020.723572 0.2642 MDMin: 187 16:29:23 -1020.725956 0.2487 MDMin: 188 16:29:23 -1020.728533 0.2268 MDMin: 189 16:29:24 -1020.731571 0.1990 MDMin: 190 16:29:25 -1020.734796 0.1692 MDMin: 191 16:29:26 -1020.737842 0.1424 MDMin: 192 16:29:27 -1020.740968 0.1181 MDMin: 193 16:29:28 -1020.744522 0.0938 MDMin: 194 16:29:29 -1020.748520 0.0934 MDMin: 195 16:29:29 -1020.752847 0.1030 MDMin: 196 16:29:30 -1020.756996 0.0990 MDMin: 197 16:29:31 -1020.761213 0.0912 MDMin: 198 16:29:32 -1020.766017 0.0931 MDMin: 199 16:29:33 -1020.771365 0.1040 MDMin: 200 16:29:34 -1020.777122 0.1151 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1020.775271 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9385205903324731 Migration Energy: 0.020067364108172114 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:29:38 -1767.043376 1.1929 MDMin: 1 16:29:38 -1767.230831 0.8184 MDMin: 2 16:29:39 -1767.494640 0.3501 MDMin: 3 16:29:40 -1767.631356 0.2027 MDMin: 4 16:29:40 -1767.673735 0.1675 MDMin: 5 16:29:41 -1767.693565 0.0833 MDMin: 6 16:29:42 -1767.709559 0.0751 MDMin: 7 16:29:43 -1767.723163 0.0574 MDMin: 8 16:29:43 -1767.732753 0.0876 MDMin: 9 16:29:44 -1767.739279 0.0516 MDMin: 10 16:29:44 -1767.744224 0.0411 MDMin: 11 16:29:45 -1767.749294 0.0448 MDMin: 12 16:29:46 -1767.754419 0.0456 MDMin: 13 16:29:47 -1767.758247 0.0547 MDMin: 14 16:29:48 -1767.761455 0.0472 MDMin: 15 16:29:49 -1767.763863 0.0371 MDMin: 16 16:29:50 -1767.766320 0.0296 MDMin: 17 16:29:50 -1767.769098 0.0361 MDMin: 18 16:29:51 -1767.771510 0.0500 MDMin: 19 16:29:52 -1767.773074 0.0570 MDMin: 20 16:29:53 -1767.775216 0.0265 MDMin: 21 16:29:53 -1767.776604 0.0300 MDMin: 22 16:29:54 -1767.778341 0.0250 MDMin: 23 16:29:55 -1767.780181 0.0317 MDMin: 24 16:29:56 -1767.781017 0.0643 MDMin: 25 16:29:57 -1767.782533 0.0444 MDMin: 26 16:29:58 -1767.783780 0.0237 MDMin: 27 16:29:58 -1767.784665 0.0250 MDMin: 28 16:29:59 -1767.785820 0.0225 MDMin: 29 16:30:00 -1767.787138 0.0266 MDMin: 30 16:30:01 -1767.788108 0.0534 MDMin: 31 16:30:02 -1767.787922 0.1057 MDMin: 32 16:30:03 -1767.789620 0.0272 MDMin: 33 16:30:03 -1767.790204 0.0226 MDMin: 34 16:30:04 -1767.790796 0.0300 MDMin: 35 16:30:05 -1767.791363 0.0489 MDMin: 36 16:30:06 -1767.791836 0.0673 MDMin: 37 16:30:07 -1767.792362 0.0429 MDMin: 38 16:30:08 -1767.792751 0.0293 MDMin: 39 16:30:09 -1767.793163 0.0318 MDMin: 40 16:30:10 -1767.793616 0.0477 MDMin: 41 16:30:10 -1767.794018 0.0667 MDMin: 42 16:30:11 -1767.794336 0.0533 MDMin: 43 16:30:12 -1767.794591 0.0305 MDMin: 44 16:30:13 -1767.794882 0.0294 MDMin: 45 16:30:13 -1767.795213 0.0392 MDMin: 46 16:30:14 -1767.795541 0.0581 MDMin: 47 16:30:15 -1767.795789 0.0578 MDMin: 48 16:30:16 -1767.795980 0.0355 MDMin: 49 16:30:17 -1767.796185 0.0296 MDMin: 50 16:30:17 -1767.796429 0.0382 MDMin: 51 16:30:18 -1767.796678 0.0556 MDMin: 52 16:30:19 -1767.796890 0.0679 MDMin: 53 16:30:20 -1767.797036 0.0432 MDMin: 54 16:30:22 -1767.797189 0.0328 MDMin: 55 16:30:23 -1767.797363 0.0363 MDMin: 56 16:30:24 -1767.797553 0.0530 MDMin: 57 16:30:24 -1767.797723 0.0660 MDMin: 58 16:30:24 -1767.797845 0.0516 MDMin: 59 16:30:25 -1767.797959 0.0354 MDMin: 60 16:30:25 -1767.798085 0.0387 MDMin: 61 16:30:26 -1767.798228 0.0461 MDMin: 62 16:30:26 -1767.798364 0.0624 MDMin: 63 16:30:27 -1767.798465 0.0573 MDMin: 64 16:30:28 -1767.798553 0.0500 MDMin: 65 16:30:29 -1767.798647 0.0509 MDMin: 66 16:30:29 -1767.798754 0.0550 MDMin: 67 16:30:29 -1767.798864 0.0630 MDMin: 68 16:30:30 -1767.798946 0.0594 MDMin: 69 16:30:31 -1767.799014 0.0567 MDMin: 70 16:30:32 -1767.799088 0.0594 MDMin: 71 16:30:33 -1767.799168 0.0571 MDMin: 72 16:30:34 -1767.799257 0.0616 MDMin: 73 16:30:34 -1767.799328 0.0613 MDMin: 74 16:30:35 -1767.799378 0.0590 MDMin: 75 16:30:37 -1767.799436 0.0535 MDMin: 76 16:30:37 -1767.799502 0.0565 MDMin: 77 16:30:38 -1767.799569 0.0497 MDMin: 78 16:30:38 -1767.799629 0.0592 MDMin: 79 16:30:39 -1767.799674 0.0456 MDMin: 80 16:30:40 -1767.799717 0.0487 MDMin: 81 16:30:41 -1767.799767 0.0412 MDMin: 82 16:30:41 -1767.799824 0.0488 MDMin: 83 16:30:42 -1767.799875 0.0613 MDMin: 84 16:30:43 -1767.799911 0.0495 MDMin: 85 16:30:44 -1767.799947 0.0386 MDMin: 86 16:30:45 -1767.799988 0.0404 MDMin: 87 16:30:45 -1767.800032 0.0473 MDMin: 88 16:30:46 -1767.800072 0.0636 MDMin: 89 16:30:47 -1767.800108 0.0619 MDMin: 90 16:30:48 -1767.800138 0.0479 MDMin: 91 16:30:49 -1767.800170 0.0496 MDMin: 92 16:30:49 -1767.800204 0.0524 MDMin: 93 16:30:50 -1767.800237 0.0698 MDMin: 94 16:30:51 -1767.800270 0.0799 MDMin: 95 16:30:51 -1767.800297 0.0677 MDMin: 96 16:30:52 -1767.800323 0.0731 MDMin: 97 16:30:53 -1767.800350 0.0795 MDMin: 98 16:30:54 -1767.800377 0.0872 MDMin: 99 16:30:55 -1767.800405 0.0935 MDMin: 100 16:30:56 -1767.800429 0.0995 MDMin: 101 16:30:57 -1767.800450 0.1043 MDMin: 102 16:30:57 -1767.800474 0.1087 MDMin: 103 16:30:58 -1767.800497 0.1152 MDMin: 104 16:30:59 -1767.800517 0.1164 MDMin: 105 16:31:00 -1767.800537 0.1213 MDMin: 106 16:31:02 -1767.800555 0.1186 MDMin: 107 16:31:03 -1767.800574 0.1214 MDMin: 108 16:31:03 -1767.800594 0.1188 MDMin: 109 16:31:05 -1767.800613 0.1193 MDMin: 110 16:31:06 -1767.800626 0.1153 MDMin: 111 16:31:07 -1767.800642 0.1124 MDMin: 112 16:31:07 -1767.800659 0.1084 MDMin: 113 16:31:08 -1767.800678 0.1068 MDMin: 114 16:31:08 -1767.800695 0.1047 MDMin: 115 16:31:08 -1767.800705 0.0960 MDMin: 116 16:31:09 -1767.800720 0.0899 MDMin: 117 16:31:10 -1767.800737 0.0871 MDMin: 118 16:31:11 -1767.800755 0.0884 MDMin: 119 16:31:12 -1767.800769 0.0828 MDMin: 120 16:31:13 -1767.800778 0.0704 MDMin: 121 16:31:14 -1767.800793 0.0664 MDMin: 122 16:31:15 -1767.800810 0.0673 MDMin: 123 16:31:16 -1767.800827 0.0746 MDMin: 124 16:31:16 -1767.800836 0.0624 MDMin: 125 16:31:17 -1767.800848 0.0513 MDMin: 126 16:31:17 -1767.800863 0.0481 MDMin: 127 16:31:18 -1767.800880 0.0583 MDMin: 128 16:31:19 -1767.800895 0.0704 MDMin: 129 16:31:20 -1767.800904 0.0501 MDMin: 130 16:31:21 -1767.800916 0.0382 MDMin: 131 16:31:22 -1767.800931 0.0421 MDMin: 132 16:31:22 -1767.800948 0.0597 MDMin: 133 16:31:23 -1767.800959 0.0730 MDMin: 134 16:31:24 -1767.800971 0.0470 MDMin: 135 16:31:25 -1767.800983 0.0364 MDMin: 136 16:31:26 -1767.800998 0.0442 MDMin: 137 16:31:27 -1767.801011 0.0666 MDMin: 138 16:31:28 -1767.801027 0.0798 MDMin: 139 16:31:29 -1767.801039 0.0502 MDMin: 140 16:31:31 -1767.801051 0.0399 MDMin: 141 16:31:32 -1767.801062 0.0498 MDMin: 142 16:31:33 -1767.801081 0.0754 MDMin: 143 16:31:34 -1767.801097 0.0893 MDMin: 144 16:31:34 -1767.801106 0.0577 MDMin: 145 16:31:35 -1767.801120 0.0463 MDMin: 146 16:31:35 -1767.801136 0.0573 MDMin: 147 16:31:36 -1767.801150 0.0850 MDMin: 148 16:31:37 -1767.801168 0.1010 MDMin: 149 16:31:38 -1767.801181 0.0695 MDMin: 150 16:31:39 -1767.801192 0.0556 MDMin: 151 16:31:40 -1767.801211 0.0666 MDMin: 152 16:31:41 -1767.801225 0.0954 MDMin: 153 16:31:42 -1767.801245 0.1142 MDMin: 154 16:31:44 -1767.801260 0.0856 MDMin: 155 16:31:44 -1767.801273 0.0685 MDMin: 156 16:31:45 -1767.801293 0.0782 MDMin: 157 16:31:45 -1767.801310 0.1071 MDMin: 158 16:31:46 -1767.801332 0.1289 MDMin: 159 16:31:47 -1767.801347 0.1057 MDMin: 160 16:31:47 -1767.801365 0.0852 MDMin: 161 16:31:48 -1767.801383 0.0926 MDMin: 162 16:31:49 -1767.801408 0.1207 MDMin: 163 16:31:49 -1767.801429 0.1448 MDMin: 164 16:31:50 -1767.801446 0.1281 MDMin: 165 16:31:50 -1767.801469 0.1054 MDMin: 166 16:31:51 -1767.801490 0.1096 MDMin: 167 16:31:52 -1767.801519 0.1356 MDMin: 168 16:31:53 -1767.801544 0.1609 MDMin: 169 16:31:53 -1767.801567 0.1501 MDMin: 170 16:31:54 -1767.801594 0.1265 MDMin: 171 16:31:55 -1767.801620 0.1271 MDMin: 172 16:31:56 -1767.801649 0.1500 MDMin: 173 16:31:57 -1767.801678 0.1740 MDMin: 174 16:31:57 -1767.801714 0.1662 MDMin: 175 16:31:58 -1767.801742 0.1424 MDMin: 176 16:31:59 -1767.801774 0.1395 MDMin: 177 16:32:00 -1767.801810 0.1583 MDMin: 178 16:32:00 -1767.801847 0.1781 MDMin: 179 16:32:00 -1767.801883 0.1679 MDMin: 180 16:32:01 -1767.801919 0.1425 MDMin: 181 16:32:02 -1767.801960 0.1435 MDMin: 182 16:32:03 -1767.802005 0.1546 MDMin: 183 16:32:04 -1767.802052 0.1684 MDMin: 184 16:32:04 -1767.802097 0.1540 MDMin: 185 16:32:05 -1767.802143 0.1527 MDMin: 186 16:32:06 -1767.802195 0.1529 MDMin: 187 16:32:07 -1767.802253 0.1554 MDMin: 188 16:32:07 -1767.802312 0.1565 MDMin: 189 16:32:08 -1767.802368 0.1489 MDMin: 190 16:32:09 -1767.802427 0.1406 MDMin: 191 16:32:10 -1767.802496 0.1381 MDMin: 192 16:32:10 -1767.802572 0.1409 MDMin: 193 16:32:11 -1767.802646 0.1355 MDMin: 194 16:32:12 -1767.802715 0.1175 MDMin: 195 16:32:13 -1767.802794 0.1079 MDMin: 196 16:32:13 -1767.802888 0.1094 MDMin: 197 16:32:14 -1767.802989 0.1155 MDMin: 198 16:32:15 -1767.803080 0.1007 MDMin: 199 16:32:15 -1767.803169 0.0809 MDMin: 200 16:32:16 -1767.803278 0.0774 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1767.800671 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5595618666488917 Migration Energy: 0.18311318009978095 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:32:22 -2809.773771 1.2011 MDMin: 1 16:32:23 -2809.972960 0.8717 MDMin: 2 16:32:25 -2810.238779 0.3465 MDMin: 3 16:32:26 -2810.353978 0.2439 MDMin: 4 16:32:27 -2810.388892 0.1215 MDMin: 5 16:32:28 -2810.404732 0.0892 MDMin: 6 16:32:29 -2810.420339 0.0679 MDMin: 7 16:32:30 -2810.436543 0.0478 MDMin: 8 16:32:31 -2810.450921 0.0412 MDMin: 9 16:32:32 -2810.459839 0.1062 MDMin: 10 16:32:33 -2810.464220 0.0356 MDMin: 11 16:32:33 -2810.466238 0.0345 MDMin: 12 16:32:34 -2810.469307 0.0333 MDMin: 13 16:32:35 -2810.473320 0.0316 MDMin: 14 16:32:35 -2810.477923 0.0296 MDMin: 15 16:32:35 -2810.481941 0.0607 MDMin: 16 16:32:36 -2810.484152 0.0671 MDMin: 17 16:32:37 -2810.485462 0.0264 MDMin: 18 16:32:37 -2810.487176 0.0258 MDMin: 19 16:32:38 -2810.489373 0.0251 MDMin: 20 16:32:39 -2810.491973 0.0278 MDMin: 21 16:32:40 -2810.494269 0.0572 MDMin: 22 16:32:40 -2810.496019 0.0416 MDMin: 23 16:32:41 -2810.497341 0.0228 MDMin: 24 16:32:42 -2810.498986 0.0225 MDMin: 25 16:32:43 -2810.501107 0.0265 MDMin: 26 16:32:44 -2810.503358 0.0470 MDMin: 27 16:32:45 -2810.505062 0.0784 MDMin: 28 16:32:45 -2810.506441 0.0263 MDMin: 29 16:32:46 -2810.507710 0.0216 MDMin: 30 16:32:47 -2810.509404 0.0230 MDMin: 31 16:32:47 -2810.511384 0.0453 MDMin: 32 16:32:48 -2810.513130 0.0748 MDMin: 33 16:32:48 -2810.514402 0.0503 MDMin: 34 16:32:49 -2810.515401 0.0210 MDMin: 35 16:32:50 -2810.516719 0.0209 MDMin: 36 16:32:51 -2810.518389 0.0317 MDMin: 37 16:32:52 -2810.520148 0.0590 MDMin: 38 16:32:53 -2810.521465 0.0687 MDMin: 39 16:32:54 -2810.522318 0.0235 MDMin: 40 16:32:54 -2810.523407 0.0215 MDMin: 41 16:32:55 -2810.524864 0.0278 MDMin: 42 16:32:56 -2810.526561 0.0531 MDMin: 43 16:32:57 -2810.528011 0.0794 MDMin: 44 16:32:58 -2810.528841 0.0337 MDMin: 45 16:32:58 -2810.529773 0.0225 MDMin: 46 16:32:59 -2810.531008 0.0266 MDMin: 47 16:33:00 -2810.532515 0.0437 MDMin: 48 16:33:01 -2810.533943 0.0727 MDMin: 49 16:33:01 -2810.534868 0.0494 MDMin: 50 16:33:02 -2810.535673 0.0258 MDMin: 51 16:33:03 -2810.536724 0.0244 MDMin: 52 16:33:04 -2810.538065 0.0389 MDMin: 53 16:33:05 -2810.539453 0.0639 MDMin: 54 16:33:06 -2810.540511 0.0676 MDMin: 55 16:33:07 -2810.541251 0.0285 MDMin: 56 16:33:08 -2810.542169 0.0248 MDMin: 57 16:33:09 -2810.543374 0.0335 MDMin: 58 16:33:10 -2810.544687 0.0587 MDMin: 59 16:33:10 -2810.545757 0.0778 MDMin: 60 16:33:11 -2810.546502 0.0462 MDMin: 61 16:33:12 -2810.547323 0.0452 MDMin: 62 16:33:12 -2810.548330 0.0712 MDMin: 63 16:33:14 -2810.549373 0.1338 MDMin: 64 16:33:14 -2810.550216 0.1728 MDMin: 65 16:33:15 -2810.551004 0.0842 MDMin: 66 16:33:16 -2810.551763 0.0716 MDMin: 67 16:33:16 -2810.552705 0.1030 MDMin: 68 16:33:17 -2810.553683 0.1706 MDMin: 69 16:33:17 -2810.554478 0.1720 MDMin: 70 16:33:18 -2810.555124 0.0770 MDMin: 71 16:33:18 -2810.555873 0.0695 MDMin: 72 16:33:19 -2810.556817 0.1038 MDMin: 73 16:33:20 -2810.557799 0.1699 MDMin: 74 16:33:20 -2810.558530 0.1497 MDMin: 75 16:33:21 -2810.559106 0.0655 MDMin: 76 16:33:21 -2810.559852 0.0625 MDMin: 77 16:33:23 -2810.560794 0.0969 MDMin: 78 16:33:24 -2810.561770 0.1582 MDMin: 79 16:33:25 -2810.562436 0.1285 MDMin: 80 16:33:25 -2810.562981 0.0591 MDMin: 81 16:33:26 -2810.563721 0.0606 MDMin: 82 16:33:27 -2810.564654 0.0988 MDMin: 83 16:33:28 -2810.565609 0.1635 MDMin: 84 16:33:28 -2810.566235 0.1209 MDMin: 85 16:33:29 -2810.566758 0.0568 MDMin: 86 16:33:29 -2810.567486 0.0595 MDMin: 87 16:33:30 -2810.568399 0.0973 MDMin: 88 16:33:31 -2810.569323 0.1580 MDMin: 89 16:33:32 -2810.569917 0.1108 MDMin: 90 16:33:33 -2810.570435 0.0543 MDMin: 91 16:33:34 -2810.571144 0.0576 MDMin: 92 16:33:35 -2810.572030 0.0929 MDMin: 93 16:33:36 -2810.572912 0.1454 MDMin: 94 16:33:36 -2810.573484 0.1007 MDMin: 95 16:33:37 -2810.574002 0.0525 MDMin: 96 16:33:38 -2810.574689 0.0562 MDMin: 97 16:33:39 -2810.575540 0.0895 MDMin: 98 16:33:40 -2810.576375 0.1354 MDMin: 99 16:33:41 -2810.576931 0.0970 MDMin: 100 16:33:41 -2810.577450 0.0560 MDMin: 101 16:33:42 -2810.578117 0.0602 MDMin: 102 16:33:43 -2810.578929 0.0919 MDMin: 103 16:33:44 -2810.579713 0.1304 MDMin: 104 16:33:45 -2810.580253 0.0960 MDMin: 105 16:33:45 -2810.580775 0.0619 MDMin: 106 16:33:46 -2810.581427 0.0682 MDMin: 107 16:33:47 -2810.582201 0.1016 MDMin: 108 16:33:48 -2810.582933 0.1361 MDMin: 109 16:33:49 -2810.583454 0.0997 MDMin: 110 16:33:50 -2810.583979 0.0718 MDMin: 111 16:33:51 -2810.584621 0.0821 MDMin: 112 16:33:52 -2810.585362 0.1201 MDMin: 113 16:33:53 -2810.586040 0.1492 MDMin: 114 16:33:54 -2810.586538 0.1040 MDMin: 115 16:33:55 -2810.587071 0.0804 MDMin: 116 16:33:55 -2810.587709 0.0958 MDMin: 117 16:33:56 -2810.588422 0.1378 MDMin: 118 16:33:56 -2810.589042 0.1544 MDMin: 119 16:33:57 -2810.589520 0.1043 MDMin: 120 16:33:57 -2810.590064 0.0906 MDMin: 121 16:33:58 -2810.590703 0.1151 MDMin: 122 16:33:59 -2810.591399 0.1596 MDMin: 123 16:33:59 -2810.591952 0.1522 MDMin: 124 16:34:00 -2810.592423 0.0993 MDMin: 125 16:34:01 -2810.592976 0.0952 MDMin: 126 16:34:01 -2810.593634 0.1279 MDMin: 127 16:34:02 -2810.594295 0.1680 MDMin: 128 16:34:03 -2810.594786 0.1314 MDMin: 129 16:34:03 -2810.595264 0.0896 MDMin: 130 16:34:04 -2810.595837 0.0961 MDMin: 131 16:34:05 -2810.596505 0.1344 MDMin: 132 16:34:06 -2810.597115 0.1583 MDMin: 133 16:34:06 -2810.597564 0.1012 MDMin: 134 16:34:07 -2810.598059 0.0788 MDMin: 135 16:34:07 -2810.598660 0.0962 MDMin: 136 16:34:07 -2810.599338 0.1363 MDMin: 137 16:34:07 -2810.599863 0.1330 MDMin: 138 16:34:08 -2810.600300 0.0771 MDMin: 139 16:34:08 -2810.600821 0.0716 MDMin: 140 16:34:09 -2810.601465 0.0995 MDMin: 141 16:34:09 -2810.602122 0.1397 MDMin: 142 16:34:10 -2810.602589 0.1058 MDMin: 143 16:34:10 -2810.603027 0.0648 MDMin: 144 16:34:11 -2810.603570 0.0695 MDMin: 145 16:34:12 -2810.604251 0.1032 MDMin: 146 16:34:12 -2810.604854 0.1345 MDMin: 147 16:34:13 -2810.605292 0.0824 MDMin: 148 16:34:14 -2810.605745 0.0610 MDMin: 149 16:34:15 -2810.606330 0.0715 MDMin: 150 16:34:15 -2810.607003 0.1084 MDMin: 151 16:34:16 -2810.607563 0.1221 MDMin: 152 16:34:17 -2810.607975 0.0724 MDMin: 153 16:34:18 -2810.608448 0.0637 MDMin: 154 16:34:18 -2810.609073 0.0844 MDMin: 155 16:34:19 -2810.609728 0.1290 MDMin: 156 16:34:19 -2810.610253 0.1287 MDMin: 157 16:34:20 -2810.610645 0.0741 MDMin: 158 16:34:20 -2810.611155 0.0713 MDMin: 159 16:34:20 -2810.611781 0.1029 MDMin: 160 16:34:20 -2810.612444 0.1576 MDMin: 161 16:34:21 -2810.612923 0.1398 MDMin: 162 16:34:21 -2810.613331 0.0826 MDMin: 163 16:34:22 -2810.613841 0.0842 MDMin: 164 16:34:22 -2810.614486 0.1256 MDMin: 165 16:34:23 -2810.615122 0.1876 MDMin: 166 16:34:23 -2810.615590 0.1548 MDMin: 167 16:34:24 -2810.616003 0.0963 MDMin: 168 16:34:24 -2810.616525 0.1021 MDMin: 169 16:34:24 -2810.617165 0.1527 MDMin: 170 16:34:25 -2810.617779 0.2173 MDMin: 171 16:34:25 -2810.618241 0.1713 MDMin: 172 16:34:26 -2810.618659 0.1148 MDMin: 173 16:34:26 -2810.619195 0.1254 MDMin: 174 16:34:27 -2810.619824 0.1839 MDMin: 175 16:34:27 -2810.620418 0.2457 MDMin: 176 16:34:28 -2810.620874 0.1878 MDMin: 177 16:34:28 -2810.621307 0.1358 MDMin: 178 16:34:29 -2810.621851 0.1525 MDMin: 179 16:34:29 -2810.622476 0.2180 MDMin: 180 16:34:30 -2810.623044 0.2697 MDMin: 181 16:34:30 -2810.623497 0.2006 MDMin: 182 16:34:31 -2810.623954 0.1569 MDMin: 183 16:34:31 -2810.624504 0.1815 MDMin: 184 16:34:32 -2810.625126 0.2513 MDMin: 185 16:34:33 -2810.625667 0.2855 MDMin: 186 16:34:33 -2810.626123 0.2085 MDMin: 187 16:34:34 -2810.626602 0.1754 MDMin: 188 16:34:34 -2810.627163 0.2089 MDMin: 189 16:34:34 -2810.627778 0.2795 MDMin: 190 16:34:34 -2810.628310 0.2895 MDMin: 191 16:34:35 -2810.628759 0.2093 MDMin: 192 16:34:36 -2810.629262 0.1888 MDMin: 193 16:34:36 -2810.629842 0.2316 MDMin: 194 16:34:37 -2810.630446 0.2974 MDMin: 195 16:34:37 -2810.630963 0.2788 MDMin: 196 16:34:38 -2810.631425 0.2038 MDMin: 197 16:34:39 -2810.631941 0.1970 MDMin: 198 16:34:39 -2810.632546 0.2474 MDMin: 199 16:34:40 -2810.633145 0.3016 MDMin: 200 16:34:40 -2810.633645 0.2559 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2810.629337 Iterations: 15 Function evaluations: 30 Formation Energy: -0.005487855056799162 Migration Energy: 0.1700997136144906 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.020067364108172114, 0.9385205903324731] [6, 0.18311318009978095, 0.5595618666488917] [7, 0.1700997136144906, -0.005487855056799162] [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: [0.020067364108172114, 0.18311318009978095] Fitting Results: (array([ 0.40707721, -48.37623112]), 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: [0.18311318009978095, 0.1700997136144906] Fitting Results: (array([0.14796657, 7.59166697]), 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: [0.020067364108172114, 0.18311318009978095, 0.1700997136144906] Fitting Results: (array([ 0.29091854, -32.13076556]), array([0.00260408]), 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: [0.9385205903324731, 0.5595618666488917] Fitting Results: (array([3.90141693e-02, 1.12438303e+02]), 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: [0.5595618666488917, -0.005487855056799162] Fitting Results: (array([ -0.9665173 , 329.63310064]), 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: [0.9385205903324731, 0.5595618666488917, -0.005487855056799162] Fitting Results: (array([ -0.41176315, 175.48213188]), array([0.03921711]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.1479665737654929, 0.14295196887053094] Vacancy Formation Energy: [-0.9665173029971867, 0.5547541548949434] 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" 0.1479665737654929 "source-unit" "eV" "source-std-uncert-value" 0.14295196887053094 } "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" 2.8822117894887933 "source-unit" "angstrom" } "host-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "host-c" { "source-value" 2.8822117894887933 "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" -0.9665173029971867 "source-unit" "eV" "source-std-uncert-value" 0.5547541548949434 } "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" 2.8822117894887933 "source-unit" "angstrom" } "host-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "host-c" { "source-value" 2.8822117894887933 "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" -8.20669766167144 "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" 2.8822117894887933 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8822117894887933 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8822117894887933 "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" ] } } ]