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: Es LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 fcc [4.538370355963707] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:32:14 -1303.537420 14.4471 MDMin: 1 12:32:16 -1307.330064 5.9696 MDMin: 2 12:32:17 -1308.713541 3.0271 MDMin: 3 12:32:18 -1309.163544 0.6668 MDMin: 4 12:32:19 -1309.143008 1.6826 MDMin: 5 12:32:20 -1309.001051 2.4213 MDMin: 6 12:32:21 -1309.282093 1.0013 MDMin: 7 12:32:21 -1309.347082 0.2873 MDMin: 8 12:32:22 -1309.357693 0.5443 MDMin: 9 12:32:23 -1309.344055 1.7926 MDMin: 10 12:32:23 -1309.370151 1.4575 MDMin: 11 12:32:24 -1309.391276 1.2819 MDMin: 12 12:32:25 -1309.397582 0.7938 MDMin: 13 12:32:27 -1309.400949 0.6689 MDMin: 14 12:32:27 -1309.403903 0.7345 MDMin: 15 12:32:28 -1309.406527 0.7730 MDMin: 16 12:32:29 -1309.408746 0.6919 MDMin: 17 12:32:30 -1309.410578 0.5524 MDMin: 18 12:32:31 -1309.412095 0.3676 MDMin: 19 12:32:32 -1309.413441 0.2451 MDMin: 20 12:32:33 -1309.414825 0.2624 MDMin: 21 12:32:34 -1309.416175 0.3078 MDMin: 22 12:32:34 -1309.417281 0.3793 MDMin: 23 12:32:35 -1309.418139 0.2485 MDMin: 24 12:32:36 -1309.418822 0.1425 MDMin: 25 12:32:36 -1309.419482 0.1124 MDMin: 26 12:32:37 -1309.420235 0.1418 MDMin: 27 12:32:37 -1309.420868 0.2100 MDMin: 28 12:32:38 -1309.421323 0.1540 MDMin: 29 12:32:39 -1309.421659 0.0864 MDMin: 30 12:32:39 -1309.421975 0.0571 MDMin: 31 12:32:40 -1309.422380 0.0870 MDMin: 32 12:32:40 -1309.422710 0.1168 MDMin: 33 12:32:41 -1309.422928 0.1074 MDMin: 34 12:32:42 -1309.423084 0.0551 MDMin: 35 12:32:42 -1309.423224 0.0388 MDMin: 36 12:32:43 -1309.423419 0.0624 MDMin: 37 12:32:43 -1309.423580 0.1066 MDMin: 38 12:32:44 -1309.423682 0.1021 MDMin: 39 12:32:45 -1309.423753 0.0661 MDMin: 40 12:32:45 -1309.423815 0.0418 MDMin: 41 12:32:46 -1309.423886 0.0438 MDMin: 42 12:32:46 -1309.423956 0.0661 MDMin: 43 12:32:47 -1309.424006 0.0741 MDMin: 44 12:32:47 -1309.424041 0.0547 MDMin: 45 12:32:48 -1309.424069 0.0319 MDMin: 46 12:32:48 -1309.424098 0.0302 MDMin: 47 12:32:48 -1309.424129 0.0424 MDMin: 48 12:32:49 -1309.424151 0.0520 MDMin: 49 12:32:49 -1309.424166 0.0403 MDMin: 50 12:32:50 -1309.424178 0.0241 MDMin: 51 12:32:50 -1309.424188 0.0180 MDMin: 52 12:32:51 -1309.424201 0.0284 MDMin: 53 12:32:51 -1309.424210 0.0367 MDMin: 54 12:32:51 -1309.424215 0.0366 MDMin: 55 12:32:52 -1309.424219 0.0387 MDMin: 56 12:32:52 -1309.424223 0.0465 MDMin: 57 12:32:53 -1309.424227 0.0902 MDMin: 58 12:32:53 -1309.424230 0.1707 MDMin: 59 12:32:53 -1309.424232 0.2780 MDMin: 60 12:32:54 -1309.424234 0.4152 MDMin: 61 12:32:54 -1309.424235 0.5927 MDMin: 62 12:32:55 -1309.424236 0.8219 MDMin: 63 12:32:55 -1309.424238 1.1101 MDMin: 64 12:32:55 -1309.424239 1.4538 MDMin: 65 12:32:56 -1309.424240 1.8271 MDMin: 66 12:32:56 -1309.424241 2.1754 MDMin: 67 12:32:56 -1309.424243 2.4268 MDMin: 68 12:32:57 -1309.424245 2.5260 MDMin: 69 12:32:57 -1309.424246 2.6605 MDMin: 70 12:32:57 -1309.424248 2.6567 MDMin: 71 12:32:58 -1309.424250 2.3727 MDMin: 72 12:32:58 -1309.424252 1.9242 MDMin: 73 12:32:59 -1309.424255 1.5781 MDMin: 74 12:32:59 -1309.424257 1.2948 MDMin: 75 12:32:59 -1309.424260 1.0883 MDMin: 76 12:33:00 -1309.424263 1.1464 MDMin: 77 12:33:00 -1309.424266 1.2029 MDMin: 78 12:33:01 -1309.424269 1.2573 MDMin: 79 12:33:01 -1309.424273 1.3929 MDMin: 80 12:33:01 -1309.424277 1.8732 MDMin: 81 12:33:02 -1309.424282 2.9660 MDMin: 82 12:33:02 -1309.424287 4.1974 MDMin: 83 12:33:03 -1309.424292 5.6983 MDMin: 84 12:33:03 -1309.327270 6.8420 MDMin: 85 12:33:04 -1309.050532 8.2990 MDMin: 86 12:33:04 -1308.873908 8.9338 MDMin: 87 12:33:05 -1308.967798 8.0547 MDMin: 88 12:33:05 -1309.300447 5.8133 MDMin: 89 12:33:06 -1309.424326 4.5227 MDMin: 90 12:33:06 -1309.424336 3.4670 MDMin: 91 12:33:07 -1309.424346 2.8641 MDMin: 92 12:33:07 -1309.424358 2.4610 MDMin: 93 12:33:08 -1309.424371 2.1522 MDMin: 94 12:33:08 -1309.424386 1.9059 MDMin: 95 12:33:09 -1309.424401 1.6984 MDMin: 96 12:33:09 -1309.424418 1.5662 MDMin: 97 12:33:10 -1309.424436 1.5307 MDMin: 98 12:33:10 -1309.424455 1.4952 MDMin: 99 12:33:11 -1309.424476 1.4595 MDMin: 100 12:33:11 -1309.424497 1.4237 MDMin: 101 12:33:12 -1309.424521 1.3879 MDMin: 102 12:33:12 -1309.424545 1.3520 MDMin: 103 12:33:13 -1309.424572 1.3162 MDMin: 104 12:33:13 -1309.424599 1.2805 MDMin: 105 12:33:14 -1309.424628 1.2450 MDMin: 106 12:33:14 -1309.424658 1.2097 MDMin: 107 12:33:15 -1309.424690 1.1746 MDMin: 108 12:33:15 -1309.424723 1.1398 MDMin: 109 12:33:15 -1309.424757 1.1053 MDMin: 110 12:33:16 -1309.424793 1.0715 MDMin: 111 12:33:16 -1309.424831 1.0381 MDMin: 112 12:33:17 -1309.424869 1.0051 MDMin: 113 12:33:17 -1309.424909 0.9725 MDMin: 114 12:33:17 -1309.424950 0.9405 MDMin: 115 12:33:18 -1309.424993 0.9090 MDMin: 116 12:33:18 -1309.425036 0.8781 MDMin: 117 12:33:18 -1309.425081 0.8477 MDMin: 118 12:33:19 -1309.425127 0.8178 MDMin: 119 12:33:19 -1309.425175 0.7885 MDMin: 120 12:33:20 -1309.425223 0.7599 MDMin: 121 12:33:20 -1309.425273 0.7318 MDMin: 122 12:33:21 -1309.425323 0.7043 MDMin: 123 12:33:21 -1309.425375 0.6774 MDMin: 124 12:33:22 -1309.425428 0.6511 MDMin: 125 12:33:22 -1309.425481 0.6254 MDMin: 126 12:33:22 -1309.425536 0.6003 MDMin: 127 12:33:23 -1309.425591 0.5758 MDMin: 128 12:33:23 -1309.425648 0.5519 MDMin: 129 12:33:24 -1309.425705 0.5285 MDMin: 130 12:33:24 -1309.425763 0.5057 MDMin: 131 12:33:25 -1309.425822 0.4835 MDMin: 132 12:33:25 -1309.425881 0.4618 MDMin: 133 12:33:26 -1309.425941 0.4406 MDMin: 134 12:33:26 -1309.426002 0.4200 MDMin: 135 12:33:27 -1309.426063 0.3999 MDMin: 136 12:33:27 -1309.426125 0.3803 MDMin: 137 12:33:27 -1309.426187 0.3721 MDMin: 138 12:33:28 -1309.426250 0.3809 MDMin: 139 12:33:28 -1309.426314 0.3898 MDMin: 140 12:33:29 -1309.426377 0.3988 MDMin: 141 12:33:29 -1309.426442 0.4088 MDMin: 142 12:33:30 -1309.426506 0.4217 MDMin: 143 12:33:30 -1309.426569 0.4396 MDMin: 144 12:33:30 -1309.426633 0.4646 MDMin: 145 12:33:31 -1309.426695 0.4990 MDMin: 146 12:33:31 -1309.426756 0.5451 MDMin: 147 12:33:31 -1309.426814 0.6053 MDMin: 148 12:33:31 -1309.426869 0.6825 MDMin: 149 12:33:32 -1309.426919 0.7825 MDMin: 150 12:33:32 -1309.426960 0.9099 MDMin: 151 12:33:32 -1309.426989 1.0667 MDMin: 152 12:33:33 -1309.427001 1.2571 MDMin: 153 12:33:33 -1309.426986 1.4844 MDMin: 154 12:33:33 -1309.426932 1.7495 MDMin: 155 12:33:34 -1309.426824 2.0483 MDMin: 156 12:33:34 -1309.426640 2.3684 MDMin: 157 12:33:34 -1309.426354 2.6869 MDMin: 158 12:33:35 -1309.425943 2.9696 MDMin: 159 12:33:35 -1309.425396 3.1758 MDMin: 160 12:33:35 -1309.424740 3.3708 MDMin: 161 12:33:35 -1309.424072 3.5579 MDMin: 162 12:33:36 -1309.423583 3.6345 MDMin: 163 12:33:36 -1309.423553 3.5631 MDMin: 164 12:33:36 -1309.424277 3.3163 MDMin: 165 12:33:37 -1309.425383 3.0082 MDMin: 166 12:33:37 -1309.426342 2.7556 MDMin: 167 12:33:37 -1309.427184 2.5416 MDMin: 168 12:33:38 -1309.427927 2.3555 MDMin: 169 12:33:38 -1309.428585 2.1908 MDMin: 170 12:33:38 -1309.429168 2.0430 MDMin: 171 12:33:39 -1309.429684 1.9094 MDMin: 172 12:33:39 -1309.430139 1.7876 MDMin: 173 12:33:39 -1309.430540 1.6757 MDMin: 174 12:33:40 -1309.430890 1.5727 MDMin: 175 12:33:40 -1309.431195 1.4773 MDMin: 176 12:33:40 -1309.431459 1.3887 MDMin: 177 12:33:40 -1309.431685 1.3062 MDMin: 178 12:33:41 -1309.431876 1.2292 MDMin: 179 12:33:41 -1309.432036 1.1572 MDMin: 180 12:33:41 -1309.432168 1.0898 MDMin: 181 12:33:42 -1309.432274 1.0265 MDMin: 182 12:33:42 -1309.432357 0.9671 MDMin: 183 12:33:42 -1309.432420 0.9667 MDMin: 184 12:33:43 -1309.432464 0.9710 MDMin: 185 12:33:43 -1309.432492 0.9710 MDMin: 186 12:33:43 -1309.432505 0.9672 MDMin: 187 12:33:44 -1309.432506 0.9599 MDMin: 188 12:33:44 -1309.432495 0.9496 MDMin: 189 12:33:44 -1309.432475 0.9364 MDMin: 190 12:33:44 -1309.432446 0.9208 MDMin: 191 12:33:45 -1309.432410 0.9031 MDMin: 192 12:33:45 -1309.432368 0.8836 MDMin: 193 12:33:45 -1309.432320 0.8625 MDMin: 194 12:33:46 -1309.432269 0.8401 MDMin: 195 12:33:46 -1309.432213 0.8166 MDMin: 196 12:33:46 -1309.432155 0.7923 MDMin: 197 12:33:47 -1309.432094 0.7674 MDMin: 198 12:33:47 -1309.432031 0.7420 MDMin: 199 12:33:47 -1309.431966 0.7163 MDMin: 200 12:33:48 -1309.431901 0.6905 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1309.431727 Iterations: 16 Function evaluations: 32 Formation Energy: 5.101401578726836 Migration Energy: 3.86303401983605 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:33:51 -2565.060204 14.4491 MDMin: 1 12:33:51 -2568.851196 5.9752 MDMin: 2 12:33:52 -2570.235325 3.0313 MDMin: 3 12:33:52 -2570.686001 0.6692 MDMin: 4 12:33:52 -2570.666228 1.6808 MDMin: 5 12:33:53 -2570.520174 2.4363 MDMin: 6 12:33:53 -2570.804629 1.0083 MDMin: 7 12:33:54 -2570.870251 0.2886 MDMin: 8 12:33:54 -2570.880433 0.5386 MDMin: 9 12:33:54 -2570.867587 1.7491 MDMin: 10 12:33:55 -2570.893004 1.4572 MDMin: 11 12:33:55 -2570.913744 1.2998 MDMin: 12 12:33:56 -2570.920236 0.8262 MDMin: 13 12:33:56 -2570.923871 0.6953 MDMin: 14 12:33:56 -2570.927114 0.7853 MDMin: 15 12:33:57 -2570.930055 0.8208 MDMin: 16 12:33:57 -2570.932610 0.7249 MDMin: 17 12:33:58 -2570.934787 0.5812 MDMin: 18 12:33:58 -2570.936659 0.3985 MDMin: 19 12:33:58 -2570.938388 0.2787 MDMin: 20 12:33:59 -2570.940190 0.3172 MDMin: 21 12:33:59 -2570.941959 0.3466 MDMin: 22 12:34:00 -2570.943470 0.4112 MDMin: 23 12:34:00 -2570.944708 0.2719 MDMin: 24 12:34:01 -2570.945764 0.1707 MDMin: 25 12:34:01 -2570.946841 0.1579 MDMin: 26 12:34:02 -2570.948006 0.1944 MDMin: 27 12:34:02 -2570.949013 0.2478 MDMin: 28 12:34:03 -2570.949802 0.1774 MDMin: 29 12:34:03 -2570.950451 0.1178 MDMin: 30 12:34:03 -2570.951126 0.1013 MDMin: 31 12:34:04 -2570.951873 0.1399 MDMin: 32 12:34:04 -2570.952494 0.1526 MDMin: 33 12:34:05 -2570.952965 0.1375 MDMin: 34 12:34:05 -2570.953350 0.1054 MDMin: 35 12:34:06 -2570.953757 0.1053 MDMin: 36 12:34:06 -2570.954198 0.1421 MDMin: 37 12:34:07 -2570.954562 0.1907 MDMin: 38 12:34:07 -2570.954841 0.1525 MDMin: 39 12:34:07 -2570.955068 0.1070 MDMin: 40 12:34:08 -2570.955296 0.0803 MDMin: 41 12:34:08 -2570.955569 0.1131 MDMin: 42 12:34:09 -2570.955809 0.1420 MDMin: 43 12:34:09 -2570.955988 0.1315 MDMin: 44 12:34:10 -2570.956127 0.0793 MDMin: 45 12:34:10 -2570.956261 0.0517 MDMin: 46 12:34:10 -2570.956439 0.0771 MDMin: 47 12:34:11 -2570.956600 0.1124 MDMin: 48 12:34:11 -2570.956713 0.1085 MDMin: 49 12:34:12 -2570.956797 0.0592 MDMin: 50 12:34:12 -2570.956874 0.0357 MDMin: 51 12:34:13 -2570.956992 0.0900 MDMin: 52 12:34:13 -2570.957096 0.2288 MDMin: 53 12:34:14 -2570.957168 0.4075 MDMin: 54 12:34:14 -2570.957227 0.6181 MDMin: 55 12:34:14 -2570.957282 0.9291 MDMin: 56 12:34:15 -2570.957333 1.4321 MDMin: 57 12:34:15 -2570.957381 2.1712 MDMin: 58 12:34:16 -2570.957425 3.2025 MDMin: 59 12:34:16 -2570.957466 4.2926 MDMin: 60 12:34:16 -2570.957505 5.2889 MDMin: 61 12:34:17 -2570.957540 6.6837 MDMin: 62 12:34:18 -2570.957569 7.2557 MDMin: 63 12:34:19 -2570.945179 6.3805 MDMin: 64 12:34:19 -2570.895579 5.1272 MDMin: 65 12:34:20 -2570.957627 4.4415 MDMin: 66 12:34:20 -2570.957647 3.4990 MDMin: 67 12:34:21 -2570.957665 3.0420 MDMin: 68 12:34:22 -2570.957683 2.7314 MDMin: 69 12:34:22 -2570.957699 2.4885 MDMin: 70 12:34:23 -2570.957715 2.2868 MDMin: 71 12:34:23 -2570.957730 2.1124 MDMin: 72 12:34:24 -2570.957743 1.9588 MDMin: 73 12:34:24 -2570.957757 1.8217 MDMin: 74 12:34:25 -2570.957769 1.6987 MDMin: 75 12:34:25 -2570.957781 1.5879 MDMin: 76 12:34:26 -2570.957793 1.4879 MDMin: 77 12:34:26 -2570.957804 1.3974 MDMin: 78 12:34:27 -2570.957814 1.3156 MDMin: 79 12:34:27 -2570.957824 1.2418 MDMin: 80 12:34:28 -2570.957834 1.1753 MDMin: 81 12:34:28 -2570.957844 1.1154 MDMin: 82 12:34:29 -2570.957853 1.0973 MDMin: 83 12:34:29 -2570.957862 1.0805 MDMin: 84 12:34:30 -2570.957871 1.0642 MDMin: 85 12:34:30 -2570.957880 1.0483 MDMin: 86 12:34:31 -2570.957888 1.0330 MDMin: 87 12:34:31 -2570.957897 1.0184 MDMin: 88 12:34:31 -2570.957905 1.0043 MDMin: 89 12:34:32 -2570.957914 0.9909 MDMin: 90 12:34:32 -2570.957922 0.9781 MDMin: 91 12:34:33 -2570.957930 0.9659 MDMin: 92 12:34:33 -2570.957938 0.9544 MDMin: 93 12:34:34 -2570.957946 0.9453 MDMin: 94 12:34:34 -2570.957955 0.9398 MDMin: 95 12:34:34 -2570.957963 0.9396 MDMin: 96 12:34:35 -2570.957971 0.9456 MDMin: 97 12:34:35 -2570.957980 0.9590 MDMin: 98 12:34:36 -2570.957988 0.9807 MDMin: 99 12:34:36 -2570.957997 1.0115 MDMin: 100 12:34:37 -2570.958005 1.0520 MDMin: 101 12:34:37 -2570.958014 1.1027 MDMin: 102 12:34:38 -2570.958023 1.1639 MDMin: 103 12:34:38 -2570.958032 1.2354 MDMin: 104 12:34:39 -2570.958041 1.3167 MDMin: 105 12:34:39 -2570.958050 1.4062 MDMin: 106 12:34:40 -2570.958060 1.5026 MDMin: 107 12:34:40 -2570.958069 1.6036 MDMin: 108 12:34:40 -2570.958078 1.7053 MDMin: 109 12:34:41 -2570.958087 1.8124 MDMin: 110 12:34:41 -2570.958097 1.9458 MDMin: 111 12:34:42 -2570.958106 2.0655 MDMin: 112 12:34:42 -2570.958116 2.1615 MDMin: 113 12:34:43 -2570.958127 2.2241 MDMin: 114 12:34:43 -2570.958140 2.2453 MDMin: 115 12:34:44 -2570.958155 2.2544 MDMin: 116 12:34:44 -2570.958174 2.2485 MDMin: 117 12:34:44 -2570.958198 2.1837 MDMin: 118 12:34:45 -2570.958224 2.0940 MDMin: 119 12:34:45 -2570.958250 2.0132 MDMin: 120 12:34:46 -2570.958274 1.9390 MDMin: 121 12:34:46 -2570.958298 1.8699 MDMin: 122 12:34:46 -2570.958321 1.8047 MDMin: 123 12:34:47 -2570.958344 1.7426 MDMin: 124 12:34:47 -2570.958366 1.6832 MDMin: 125 12:34:48 -2570.958387 1.6261 MDMin: 126 12:34:48 -2570.958408 1.5710 MDMin: 127 12:34:49 -2570.958428 1.5177 MDMin: 128 12:34:49 -2570.958447 1.4661 MDMin: 129 12:34:49 -2570.958466 1.4161 MDMin: 130 12:34:50 -2570.958484 1.3676 MDMin: 131 12:34:50 -2570.958501 1.3206 MDMin: 132 12:34:51 -2570.958518 1.2749 MDMin: 133 12:34:51 -2570.958534 1.2307 MDMin: 134 12:34:51 -2570.958549 1.1878 MDMin: 135 12:34:52 -2570.958563 1.1462 MDMin: 136 12:34:52 -2570.958577 1.1059 MDMin: 137 12:34:53 -2570.958590 1.0669 MDMin: 138 12:34:53 -2570.958603 1.0291 MDMin: 139 12:34:53 -2570.958614 0.9926 MDMin: 140 12:34:54 -2570.958625 0.9572 MDMin: 141 12:34:54 -2570.958635 0.9230 MDMin: 142 12:34:55 -2570.958645 0.8900 MDMin: 143 12:34:55 -2570.958654 0.8580 MDMin: 144 12:34:56 -2570.958662 0.8271 MDMin: 145 12:34:56 -2570.958670 0.7973 MDMin: 146 12:34:56 -2570.958677 0.7685 MDMin: 147 12:34:57 -2570.958683 0.7407 MDMin: 148 12:34:57 -2570.958689 0.7138 MDMin: 149 12:34:58 -2570.958695 0.6879 MDMin: 150 12:34:58 -2570.958700 0.6629 MDMin: 151 12:34:58 -2570.958704 0.6387 MDMin: 152 12:34:59 -2570.958708 0.6154 MDMin: 153 12:34:59 -2570.958711 0.5930 MDMin: 154 12:35:00 -2570.958714 0.5713 MDMin: 155 12:35:00 -2570.958717 0.5504 MDMin: 156 12:35:00 -2570.958719 0.5302 MDMin: 157 12:35:01 -2570.958721 0.5108 MDMin: 158 12:35:01 -2570.958722 0.4920 MDMin: 159 12:35:02 -2570.958723 0.4739 MDMin: 160 12:35:02 -2570.958724 0.4564 MDMin: 161 12:35:03 -2570.958725 0.4396 MDMin: 162 12:35:03 -2570.958725 0.4233 MDMin: 163 12:35:03 -2570.958725 0.4077 MDMin: 164 12:35:04 -2570.958724 0.3928 MDMin: 165 12:35:04 -2570.958724 0.3784 MDMin: 166 12:35:05 -2570.958723 0.3646 MDMin: 167 12:35:05 -2570.958722 0.3512 MDMin: 168 12:35:05 -2570.958721 0.3383 MDMin: 169 12:35:06 -2570.958720 0.3259 MDMin: 170 12:35:06 -2570.958719 0.3139 MDMin: 171 12:35:07 -2570.958717 0.3023 MDMin: 172 12:35:07 -2570.958716 0.2912 MDMin: 173 12:35:07 -2570.958714 0.2804 MDMin: 174 12:35:08 -2570.958712 0.2700 MDMin: 175 12:35:08 -2570.958710 0.2600 MDMin: 176 12:35:09 -2570.958708 0.2503 MDMin: 177 12:35:09 -2570.958706 0.2410 MDMin: 178 12:35:09 -2570.958704 0.2321 MDMin: 179 12:35:10 -2570.958701 0.2234 MDMin: 180 12:35:10 -2570.958699 0.2150 MDMin: 181 12:35:11 -2570.958697 0.2070 MDMin: 182 12:35:11 -2570.958694 0.1992 MDMin: 183 12:35:12 -2570.958692 0.1917 MDMin: 184 12:35:12 -2570.958689 0.1845 MDMin: 185 12:35:12 -2570.958687 0.1776 MDMin: 186 12:35:13 -2570.958684 0.1709 MDMin: 187 12:35:13 -2570.958682 0.1644 MDMin: 188 12:35:14 -2570.958679 0.1582 MDMin: 189 12:35:14 -2570.958676 0.1521 MDMin: 190 12:35:15 -2570.958674 0.1464 MDMin: 191 12:35:15 -2570.958671 0.1408 MDMin: 192 12:35:15 -2570.958668 0.1354 MDMin: 193 12:35:16 -2570.958666 0.1302 MDMin: 194 12:35:16 -2570.958663 0.1252 MDMin: 195 12:35:17 -2570.958660 0.1204 MDMin: 196 12:35:17 -2570.958658 0.1158 MDMin: 197 12:35:18 -2570.958655 0.1113 MDMin: 198 12:35:18 -2570.958652 0.1070 MDMin: 199 12:35:18 -2570.958650 0.1029 MDMin: 200 12:35:19 -2570.958647 0.0989 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2570.958438 Iterations: 16 Function evaluations: 32 Formation Energy: 5.10116777099438 Migration Energy: 3.8607288297162086 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:35:24 -4447.005026 14.4509 MDMin: 1 12:35:24 -4450.795746 5.9779 MDMin: 2 12:35:25 -4452.180411 3.0331 MDMin: 3 12:35:25 -4452.631547 0.6700 MDMin: 4 12:35:26 -4452.611481 1.6814 MDMin: 5 12:35:26 -4452.466439 2.4325 MDMin: 6 12:35:27 -4452.750030 1.0092 MDMin: 7 12:35:27 -4452.815992 0.2890 MDMin: 8 12:35:28 -4452.826188 0.5400 MDMin: 9 12:35:28 -4452.813128 1.7532 MDMin: 10 12:35:29 -4452.838745 1.4528 MDMin: 11 12:35:29 -4452.859499 1.2903 MDMin: 12 12:35:30 -4452.865900 0.8137 MDMin: 13 12:35:30 -4452.869461 0.6852 MDMin: 14 12:35:31 -4452.872648 0.7712 MDMin: 15 12:35:31 -4452.875546 0.8145 MDMin: 16 12:35:32 -4452.878073 0.7259 MDMin: 17 12:35:32 -4452.880234 0.5859 MDMin: 18 12:35:32 -4452.882098 0.4025 MDMin: 19 12:35:33 -4452.883827 0.2785 MDMin: 20 12:35:33 -4452.885639 0.3167 MDMin: 21 12:35:34 -4452.887444 0.3471 MDMin: 22 12:35:34 -4452.889008 0.4209 MDMin: 23 12:35:35 -4452.890307 0.2796 MDMin: 24 12:35:35 -4452.891428 0.1779 MDMin: 25 12:35:36 -4452.892573 0.1632 MDMin: 26 12:35:36 -4452.893830 0.2014 MDMin: 27 12:35:37 -4452.894949 0.2584 MDMin: 28 12:35:37 -4452.895849 0.1935 MDMin: 29 12:35:38 -4452.896604 0.1300 MDMin: 30 12:35:38 -4452.897386 0.1107 MDMin: 31 12:35:39 -4452.898261 0.1491 MDMin: 32 12:35:39 -4452.899023 0.1638 MDMin: 33 12:35:40 -4452.899623 0.1508 MDMin: 34 12:35:40 -4452.900128 0.1245 MDMin: 35 12:35:41 -4452.900653 0.1219 MDMin: 36 12:35:41 -4452.901225 0.1612 MDMin: 37 12:35:42 -4452.901723 0.2141 MDMin: 38 12:35:42 -4452.902124 0.1764 MDMin: 39 12:35:43 -4452.902460 0.1379 MDMin: 40 12:35:43 -4452.902796 0.1037 MDMin: 41 12:35:44 -4452.903186 0.1365 MDMin: 42 12:35:44 -4452.903550 0.1630 MDMin: 43 12:35:45 -4452.903843 0.1602 MDMin: 44 12:35:45 -4452.904081 0.1072 MDMin: 45 12:35:46 -4452.904310 0.0764 MDMin: 46 12:35:46 -4452.904592 0.0974 MDMin: 47 12:35:47 -4452.904865 0.1313 MDMin: 48 12:35:47 -4452.905078 0.1314 MDMin: 49 12:35:48 -4452.905246 0.0851 MDMin: 50 12:35:48 -4452.905405 0.0580 MDMin: 51 12:35:49 -4452.905613 0.0779 MDMin: 52 12:35:49 -4452.905814 0.1622 MDMin: 53 12:35:50 -4452.905967 0.2878 MDMin: 54 12:35:50 -4452.906094 0.4142 MDMin: 55 12:35:50 -4452.906214 0.6037 MDMin: 56 12:35:51 -4452.906334 0.9609 MDMin: 57 12:35:51 -4452.906450 1.5733 MDMin: 58 12:35:52 -4452.906559 2.5085 MDMin: 59 12:35:52 -4452.906663 3.6947 MDMin: 60 12:35:53 -4452.906762 4.7259 MDMin: 61 12:35:53 -4452.906857 6.1116 MDMin: 62 12:35:54 -4452.906945 7.2352 MDMin: 63 12:35:54 -4452.878226 7.1142 MDMin: 64 12:35:55 -4452.734486 5.9173 MDMin: 65 12:35:55 -4452.787427 5.2052 MDMin: 66 12:35:56 -4452.873576 4.2405 MDMin: 67 12:35:56 -4452.907246 3.7733 MDMin: 68 12:35:57 -4452.907296 3.1108 MDMin: 69 12:35:57 -4452.907343 2.7657 MDMin: 70 12:35:58 -4452.907388 2.5240 MDMin: 71 12:35:58 -4452.907431 2.3307 MDMin: 72 12:35:59 -4452.907472 2.1639 MDMin: 73 12:35:59 -4452.907511 2.0147 MDMin: 74 12:36:00 -4452.907549 1.8773 MDMin: 75 12:36:00 -4452.907585 1.7495 MDMin: 76 12:36:01 -4452.907620 1.6290 MDMin: 77 12:36:01 -4452.907653 1.5152 MDMin: 78 12:36:02 -4452.907685 1.4070 MDMin: 79 12:36:02 -4452.907716 1.3041 MDMin: 80 12:36:03 -4452.907746 1.2059 MDMin: 81 12:36:03 -4452.907774 1.1122 MDMin: 82 12:36:04 -4452.907802 1.0226 MDMin: 83 12:36:04 -4452.907829 0.9369 MDMin: 84 12:36:05 -4452.907855 0.8548 MDMin: 85 12:36:05 -4452.907881 0.7847 MDMin: 86 12:36:06 -4452.907905 0.7338 MDMin: 87 12:36:06 -4452.907930 0.7050 MDMin: 88 12:36:07 -4452.907954 0.8123 MDMin: 89 12:36:07 -4452.907977 0.9605 MDMin: 90 12:36:08 -4452.908000 1.1572 MDMin: 91 12:36:08 -4452.908023 1.4077 MDMin: 92 12:36:08 -4452.908044 1.7095 MDMin: 93 12:36:09 -4452.908065 2.0766 MDMin: 94 12:36:09 -4452.908083 2.5193 MDMin: 95 12:36:10 -4452.908100 2.9856 MDMin: 96 12:36:10 -4452.908115 3.4131 MDMin: 97 12:36:11 -4452.907062 3.7189 MDMin: 98 12:36:11 -4452.896593 3.7739 MDMin: 99 12:36:12 -4452.888943 3.5457 MDMin: 100 12:36:12 -4452.888984 3.0849 MDMin: 101 12:36:13 -4452.899253 2.5931 MDMin: 102 12:36:13 -4452.908047 2.4321 MDMin: 103 12:36:14 -4452.908370 2.2901 MDMin: 104 12:36:14 -4452.908404 2.1611 MDMin: 105 12:36:15 -4452.908435 2.0424 MDMin: 106 12:36:15 -4452.908465 1.9331 MDMin: 107 12:36:16 -4452.908493 1.8526 MDMin: 108 12:36:16 -4452.908520 1.8352 MDMin: 109 12:36:17 -4452.908544 2.0001 MDMin: 110 12:36:17 -4452.908568 2.1903 MDMin: 111 12:36:18 -4452.908589 2.3985 MDMin: 112 12:36:18 -4452.908610 2.6060 MDMin: 113 12:36:19 -4452.908629 2.7849 MDMin: 114 12:36:19 -4452.908647 2.9028 MDMin: 115 12:36:20 -4452.908665 2.9322 MDMin: 116 12:36:20 -4452.908683 2.8569 MDMin: 117 12:36:21 -4452.908705 2.7184 MDMin: 118 12:36:21 -4452.908729 2.5601 MDMin: 119 12:36:22 -4452.908754 2.3959 MDMin: 120 12:36:22 -4452.908776 2.2493 MDMin: 121 12:36:23 -4452.908798 2.1163 MDMin: 122 12:36:23 -4452.908818 1.9940 MDMin: 123 12:36:24 -4452.908837 1.8808 MDMin: 124 12:36:24 -4452.908855 1.7753 MDMin: 125 12:36:25 -4452.908872 1.6765 MDMin: 126 12:36:25 -4452.908889 1.5837 MDMin: 127 12:36:26 -4452.908904 1.4963 MDMin: 128 12:36:26 -4452.908919 1.4140 MDMin: 129 12:36:27 -4452.908934 1.3363 MDMin: 130 12:36:27 -4452.908947 1.2629 MDMin: 131 12:36:28 -4452.908961 1.1936 MDMin: 132 12:36:28 -4452.908973 1.1281 MDMin: 133 12:36:29 -4452.908985 1.0662 MDMin: 134 12:36:29 -4452.908997 1.0077 MDMin: 135 12:36:30 -4452.909009 0.9524 MDMin: 136 12:36:30 -4452.909020 0.9002 MDMin: 137 12:36:31 -4452.909030 0.8508 MDMin: 138 12:36:31 -4452.909041 0.8041 MDMin: 139 12:36:32 -4452.909051 0.7601 MDMin: 140 12:36:32 -4452.909060 0.7184 MDMin: 141 12:36:33 -4452.909070 0.6791 MDMin: 142 12:36:33 -4452.909079 0.6419 MDMin: 143 12:36:34 -4452.909088 0.6068 MDMin: 144 12:36:34 -4452.909097 0.5736 MDMin: 145 12:36:35 -4452.909106 0.5423 MDMin: 146 12:36:35 -4452.909114 0.5127 MDMin: 147 12:36:36 -4452.909123 0.4847 MDMin: 148 12:36:36 -4452.909131 0.4583 MDMin: 149 12:36:37 -4452.909139 0.4334 MDMin: 150 12:36:37 -4452.909147 0.4098 MDMin: 151 12:36:38 -4452.909155 0.3876 MDMin: 152 12:36:38 -4452.909162 0.3666 MDMin: 153 12:36:39 -4452.909170 0.3467 MDMin: 154 12:36:39 -4452.909177 0.3280 MDMin: 155 12:36:40 -4452.909184 0.3102 MDMin: 156 12:36:40 -4452.909192 0.2935 MDMin: 157 12:36:41 -4452.909199 0.2777 MDMin: 158 12:36:41 -4452.909206 0.2627 MDMin: 159 12:36:42 -4452.909213 0.2486 MDMin: 160 12:36:42 -4452.909220 0.2352 MDMin: 161 12:36:43 -4452.909227 0.2226 MDMin: 162 12:36:43 -4452.909233 0.2108 MDMin: 163 12:36:44 -4452.909240 0.1997 MDMin: 164 12:36:44 -4452.909247 0.1892 MDMin: 165 12:36:45 -4452.909253 0.1793 MDMin: 166 12:36:45 -4452.909260 0.1699 MDMin: 167 12:36:46 -4452.909266 0.1611 MDMin: 168 12:36:46 -4452.909273 0.1527 MDMin: 169 12:36:46 -4452.909279 0.1447 MDMin: 170 12:36:47 -4452.909285 0.1372 MDMin: 171 12:36:47 -4452.909292 0.1301 MDMin: 172 12:36:48 -4452.909298 0.1234 MDMin: 173 12:36:48 -4452.909304 0.1170 MDMin: 174 12:36:49 -4452.909310 0.1110 MDMin: 175 12:36:50 -4452.909316 0.1053 MDMin: 176 12:36:50 -4452.909322 0.0998 MDMin: 177 12:36:50 -4452.909329 0.0947 MDMin: 178 12:36:51 -4452.909335 0.0899 MDMin: 179 12:36:51 -4452.909341 0.0853 MDMin: 180 12:36:52 -4452.909346 0.0809 MDMin: 181 12:36:52 -4452.909352 0.0768 MDMin: 182 12:36:53 -4452.909358 0.0729 MDMin: 183 12:36:53 -4452.909364 0.0692 MDMin: 184 12:36:54 -4452.909370 0.0657 MDMin: 185 12:36:54 -4452.909376 0.0623 MDMin: 186 12:36:55 -4452.909382 0.0595 MDMin: 187 12:36:55 -4452.909387 0.0576 MDMin: 188 12:36:56 -4452.909393 0.0571 MDMin: 189 12:36:56 -4452.909399 0.0581 MDMin: 190 12:36:57 -4452.909405 0.0601 MDMin: 191 12:36:57 -4452.909411 0.0629 MDMin: 192 12:36:58 -4452.909417 0.0657 MDMin: 193 12:36:58 -4452.909423 0.0680 MDMin: 194 12:36:59 -4452.909428 0.0692 MDMin: 195 12:36:59 -4452.909434 0.0690 MDMin: 196 12:37:00 -4452.909440 0.0675 MDMin: 197 12:37:00 -4452.909445 0.0649 MDMin: 198 12:37:01 -4452.909451 0.0616 MDMin: 199 12:37:01 -4452.909456 0.0586 MDMin: 200 12:37:02 -4452.909462 0.0561 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4452.907083 Iterations: 16 Function evaluations: 32 Formation Energy: 5.10111120638885 Migration Energy: 3.8580350854936114 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 3.86303401983605, 5.101401578726836] [5, 3.8607288297162086, 5.10116777099438] [6, 3.8580350854936114, 5.10111120638885] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.86303401983605, 3.8607288297162086] Fitting Results: (array([3.85831027, 0.30232002]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.8607288297162086, 3.8580350854936114] Fitting Results: (array([3.85433489, 0.79924279]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.86303401983605, 3.8607288297162086, 3.8580350854936114] Fitting Results: (array([3.85656185, 0.42868645]), array([8.56544517e-07]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.101401578726836, 5.10116777099438] Fitting Results: (array([5.10092246, 0.03066331]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.10116777099438, 5.10111120638885] Fitting Results: (array([5.10103351, 0.0167829 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.101401578726836, 5.10116777099438, 5.10111120638885] Fitting Results: (array([5.1009713 , 0.02713355]), array([6.68307543e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [3.8543348873856482, 0.002226965322328134] Vacancy Formation Energy: [5.101033507754881, 6.220519649069445e-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" 3.8543348873856482 "source-unit" "eV" "source-std-uncert-value" 0.002226965322328134 } "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" [ "fcc" ] } "host-a" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-c" { "source-value" 4.538370355963707 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Es" ] } } { "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" 5.101033507754881 "source-unit" "eV" "source-std-uncert-value" 6.220519649069445e-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" [ "fcc" ] } "host-a" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "host-c" { "source-value" 4.538370355963707 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Es" ] } "reservoir-cohesive-potential-energy" { "source-value" -20.68072412363062 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.538370355963707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.538370355963707 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Es" ] } } ]