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: Au MEAM_LAMMPS_LeeShimBaskes_2003_Au__MO_774911580446_001 fcc [4.0729350447654715] 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 11:46:09 -999.401327 2.3329 MDMin: 1 11:46:10 -999.768641 1.5758 MDMin: 2 11:46:11 -1000.160899 0.3419 MDMin: 3 11:46:11 -1000.263792 0.2370 MDMin: 4 11:46:12 -1000.288238 0.3205 MDMin: 5 11:46:12 -1000.292585 0.1535 MDMin: 6 11:46:13 -1000.298488 0.1167 MDMin: 7 11:46:14 -1000.303674 0.1605 MDMin: 8 11:46:15 -1000.306828 0.1371 MDMin: 9 11:46:15 -1000.308811 0.0752 MDMin: 10 11:46:15 -1000.311174 0.0696 MDMin: 11 11:46:16 -1000.313854 0.0674 MDMin: 12 11:46:18 -1000.316172 0.1070 MDMin: 13 11:46:19 -1000.317349 0.0733 MDMin: 14 11:46:20 -1000.318202 0.0555 MDMin: 15 11:46:20 -1000.319352 0.0536 MDMin: 16 11:46:22 -1000.320722 0.0514 MDMin: 17 11:46:22 -1000.321950 0.0917 MDMin: 18 11:46:24 -1000.322504 0.0485 MDMin: 19 11:46:24 -1000.322928 0.0478 MDMin: 20 11:46:25 -1000.323550 0.0465 MDMin: 21 11:46:26 -1000.324337 0.0445 MDMin: 22 11:46:27 -1000.325123 0.0622 MDMin: 23 11:46:28 -1000.325515 0.0603 MDMin: 24 11:46:30 -1000.325692 0.0393 MDMin: 25 11:46:31 -1000.326044 0.0374 MDMin: 26 11:46:32 -1000.326531 0.0343 MDMin: 27 11:46:33 -1000.327118 0.0296 MDMin: 28 11:46:34 -1000.327679 0.0653 MDMin: 29 11:46:36 -1000.327844 0.0278 MDMin: 30 11:46:37 -1000.327975 0.0289 MDMin: 31 11:46:38 -1000.328203 0.0306 MDMin: 32 11:46:40 -1000.328527 0.0330 MDMin: 33 11:46:41 -1000.328320 0.0820 MDMin: 34 11:46:42 -1000.328235 0.0650 MDMin: 35 11:46:43 -1000.328331 0.0499 MDMin: 36 11:46:44 -1000.328687 0.0526 MDMin: 37 11:46:46 -1000.329029 0.0552 MDMin: 38 11:46:47 -1000.329229 0.0389 MDMin: 39 11:46:49 -1000.329529 0.0377 MDMin: 40 11:46:50 -1000.329925 0.0369 MDMin: 41 11:46:51 -1000.330339 0.0363 MDMin: 42 11:46:52 -1000.330620 0.0662 MDMin: 43 11:46:53 -1000.330713 0.0358 MDMin: 44 11:46:54 -1000.330857 0.0358 MDMin: 45 11:46:55 -1000.331046 0.0357 MDMin: 46 11:46:57 -1000.331258 0.0400 MDMin: 47 11:46:59 -1000.331464 0.0542 MDMin: 48 11:47:00 -1000.331573 0.0641 MDMin: 49 11:47:01 -1000.331615 0.0686 MDMin: 50 11:47:02 -1000.331697 0.0777 MDMin: 51 11:47:03 -1000.331811 0.0910 MDMin: 52 11:47:04 -1000.331954 0.1074 MDMin: 53 11:47:05 -1000.332120 0.1236 MDMin: 54 11:47:06 -1000.332273 0.1334 MDMin: 55 11:47:07 -1000.332339 0.1357 MDMin: 56 11:47:08 -1000.332407 0.1367 MDMin: 57 11:47:09 -1000.332508 0.1363 MDMin: 58 11:47:11 -1000.332647 0.1322 MDMin: 59 11:47:13 -1000.332810 0.1238 MDMin: 60 11:47:13 -1000.332934 0.1159 MDMin: 61 11:47:14 -1000.332988 0.1123 MDMin: 62 11:47:15 -1000.333083 0.1057 MDMin: 63 11:47:16 -1000.333223 0.0960 MDMin: 64 11:47:16 -1000.333193 0.0539 MDMin: 65 11:47:17 -1000.332929 0.0452 MDMin: 66 11:47:18 -1000.332598 0.0438 MDMin: 67 11:47:19 -1000.332430 0.0313 MDMin: 68 11:47:20 -1000.332345 0.0293 MDMin: 69 11:47:21 -1000.332206 0.0258 MDMin: 70 11:47:22 -1000.332049 0.0247 MDMin: 71 11:47:23 -1000.331944 0.0240 MDMin: 72 11:47:24 -1000.332001 0.0242 MDMin: 73 11:47:25 -1000.332311 0.0278 MDMin: 74 11:47:27 -1000.332536 0.0300 MDMin: 75 11:47:29 -1000.332600 0.0273 MDMin: 76 11:47:30 -1000.332789 0.0281 MDMin: 77 11:47:32 -1000.333078 0.0290 MDMin: 78 11:47:34 -1000.333501 0.0300 MDMin: 79 11:47:36 -1000.334045 0.0310 MDMin: 80 11:47:37 -1000.334581 0.0333 MDMin: 81 11:47:38 -1000.334942 0.0364 MDMin: 82 11:47:39 -1000.335296 0.0395 MDMin: 83 11:47:42 -1000.335762 0.0438 MDMin: 84 11:47:44 -1000.336343 0.0493 MDMin: 85 11:47:45 -1000.336970 0.0549 MDMin: 86 11:47:46 -1000.337485 0.0591 MDMin: 87 11:47:48 -1000.337834 0.0614 MDMin: 88 11:47:50 -1000.338201 0.0631 MDMin: 89 11:47:51 -1000.338650 0.0639 MDMin: 90 11:47:53 -1000.339146 0.0629 MDMin: 91 11:47:54 -1000.339588 0.0628 MDMin: 92 11:47:55 -1000.339869 0.0650 MDMin: 93 11:47:56 -1000.340105 0.0667 MDMin: 94 11:47:58 -1000.340387 0.0687 MDMin: 95 11:47:59 -1000.340708 0.0704 MDMin: 96 11:48:00 -1000.341005 0.0714 MDMin: 97 11:48:01 -1000.341188 0.0716 MDMin: 98 11:48:02 -1000.341316 0.0715 MDMin: 99 11:48:03 -1000.341477 0.0710 MDMin: 100 11:48:04 -1000.341671 0.0697 MDMin: 101 11:48:06 -1000.341859 0.0676 MDMin: 102 11:48:07 -1000.341976 0.0658 MDMin: 103 11:48:08 -1000.342045 0.0645 MDMin: 104 11:48:09 -1000.342142 0.0624 MDMin: 105 11:48:10 -1000.342269 0.0591 MDMin: 106 11:48:11 -1000.342406 0.0547 MDMin: 107 11:48:12 -1000.342504 0.0512 MDMin: 108 11:48:13 -1000.342539 0.0498 MDMin: 109 11:48:13 -1000.342601 0.0472 MDMin: 110 11:48:15 -1000.342686 0.0433 MDMin: 111 11:48:15 -1000.342790 0.0382 MDMin: 112 11:48:16 -1000.342907 0.0321 MDMin: 113 11:48:18 -1000.343023 0.0337 MDMin: 114 11:48:19 -1000.343077 0.0637 MDMin: 115 11:48:21 -1000.343084 0.0382 MDMin: 116 11:48:23 -1000.343107 0.0258 MDMin: 117 11:48:24 -1000.343128 0.0267 MDMin: 118 11:48:25 -1000.343160 0.0283 MDMin: 119 11:48:26 -1000.343200 0.0307 MDMin: 120 11:48:28 -1000.343243 0.0340 MDMin: 121 11:48:29 -1000.343278 0.0375 MDMin: 122 11:48:30 -1000.343295 0.0396 MDMin: 123 11:48:31 -1000.343312 0.0418 MDMin: 124 11:48:33 -1000.343333 0.0452 MDMin: 125 11:48:35 -1000.343358 0.0499 MDMin: 126 11:48:36 -1000.343384 0.0557 MDMin: 127 11:48:37 -1000.343406 0.0617 MDMin: 128 11:48:39 -1000.343420 0.0662 MDMin: 129 11:48:41 -1000.343432 0.0704 MDMin: 130 11:48:42 -1000.343446 0.0752 MDMin: 131 11:48:43 -1000.343462 0.0801 MDMin: 132 11:48:44 -1000.343477 0.0839 MDMin: 133 11:48:45 -1000.343490 0.0851 MDMin: 134 11:48:46 -1000.343500 0.0843 MDMin: 135 11:48:46 -1000.343509 0.0819 MDMin: 136 11:48:47 -1000.343517 0.0774 MDMin: 137 11:48:48 -1000.343527 0.0707 MDMin: 138 11:48:48 -1000.343535 0.0742 MDMin: 139 11:48:49 -1000.343542 0.0761 MDMin: 140 11:48:49 -1000.343548 0.0768 MDMin: 141 11:48:49 -1000.343553 0.0770 MDMin: 142 11:48:50 -1000.343558 0.0765 MDMin: 143 11:48:52 -1000.343563 0.0752 MDMin: 144 11:48:53 -1000.343567 0.0735 MDMin: 145 11:48:54 -1000.343570 0.0718 MDMin: 146 11:48:55 -1000.343573 0.0698 MDMin: 147 11:48:56 -1000.343575 0.0673 MDMin: 148 11:48:56 -1000.343577 0.0642 MDMin: 149 11:48:57 -1000.343578 0.0612 MDMin: 150 11:48:58 -1000.343579 0.0588 MDMin: 151 11:48:59 -1000.343579 0.0564 MDMin: 152 11:49:00 -1000.343579 0.0534 MDMin: 153 11:49:01 -1000.343578 0.0500 MDMin: 154 11:49:03 -1000.343577 0.0470 MDMin: 155 11:49:03 -1000.343576 0.0448 MDMin: 156 11:49:05 -1000.343574 0.0425 MDMin: 157 11:49:06 -1000.343572 0.0398 MDMin: 158 11:49:07 -1000.343569 0.0368 MDMin: 159 11:49:10 -1000.343565 0.0364 MDMin: 160 11:49:11 -1000.343563 0.0325 MDMin: 161 11:49:12 -1000.343504 0.0439 MDMin: 162 11:49:13 -1000.343454 0.0437 MDMin: 163 11:49:13 -1000.343301 0.0428 MDMin: 164 11:49:14 -1000.342914 0.0404 MDMin: 165 11:49:16 -1000.342157 0.0381 MDMin: 166 11:49:17 -1000.341178 0.0576 MDMin: 167 11:49:17 -1000.340857 0.0355 MDMin: 168 11:49:18 -1000.340538 0.0352 MDMin: 169 11:49:19 -1000.340043 0.0347 MDMin: 170 11:49:20 -1000.339386 0.0339 MDMin: 171 11:49:22 -1000.338630 0.0329 MDMin: 172 11:49:22 -1000.338020 0.0572 MDMin: 173 11:49:23 -1000.337803 0.0316 MDMin: 174 11:49:24 -1000.337527 0.0312 MDMin: 175 11:49:24 -1000.337156 0.0305 MDMin: 176 11:49:25 -1000.336728 0.0297 MDMin: 177 11:49:26 -1000.336316 0.0384 MDMin: 178 11:49:26 -1000.336051 0.0488 MDMin: 179 11:49:27 -1000.335919 0.0425 MDMin: 180 11:49:28 -1000.335742 0.0460 MDMin: 181 11:49:28 -1000.335517 0.0505 MDMin: 182 11:49:29 -1000.335271 0.0554 MDMin: 183 11:49:30 -1000.335057 0.0595 MDMin: 184 11:49:31 -1000.334947 0.0614 MDMin: 185 11:49:32 -1000.334882 0.0624 MDMin: 186 11:49:34 -1000.334790 0.0636 MDMin: 187 11:49:34 -1000.334677 0.0647 MDMin: 188 11:49:35 -1000.334560 0.0651 MDMin: 189 11:49:36 -1000.334472 0.0643 MDMin: 190 11:49:36 -1000.334440 0.0636 MDMin: 191 11:49:37 -1000.334419 0.0629 MDMin: 192 11:49:38 -1000.334392 0.0616 MDMin: 193 11:49:39 -1000.334363 0.0593 MDMin: 194 11:49:40 -1000.334345 0.0560 MDMin: 195 11:49:41 -1000.334346 0.0590 MDMin: 196 11:49:42 -1000.334351 0.0509 MDMin: 197 11:49:43 -1000.334360 0.0492 MDMin: 198 11:49:44 -1000.334376 0.0467 MDMin: 199 11:49:45 -1000.334405 0.0434 MDMin: 200 11:49:46 -1000.334448 0.0396 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1000.396521 Iterations: 17 Function evaluations: 34 Formation Energy: 0.9086752403510445 Migration Energy: 0.8448033568996607 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:49:48 -1958.313602 2.3499 MDMin: 1 11:49:49 -1958.685748 1.5829 MDMin: 2 11:49:50 -1959.080368 0.3405 MDMin: 3 11:49:51 -1959.183345 0.2370 MDMin: 4 11:49:52 -1959.208355 0.3310 MDMin: 5 11:49:53 -1959.212672 0.1570 MDMin: 6 11:49:55 -1959.218660 0.1162 MDMin: 7 11:49:56 -1959.223840 0.1628 MDMin: 8 11:49:56 -1959.226926 0.1353 MDMin: 9 11:49:57 -1959.228869 0.0755 MDMin: 10 11:49:58 -1959.231184 0.0698 MDMin: 11 11:49:59 -1959.233782 0.0657 MDMin: 12 11:50:00 -1959.236003 0.1050 MDMin: 13 11:50:00 -1959.237111 0.0690 MDMin: 14 11:50:02 -1959.237935 0.0555 MDMin: 15 11:50:02 -1959.239046 0.0536 MDMin: 16 11:50:03 -1959.240373 0.0513 MDMin: 17 11:50:04 -1959.241572 0.0887 MDMin: 18 11:50:05 -1959.242137 0.0482 MDMin: 19 11:50:06 -1959.242575 0.0474 MDMin: 20 11:50:06 -1959.243216 0.0461 MDMin: 21 11:50:07 -1959.244036 0.0440 MDMin: 22 11:50:08 -1959.244868 0.0621 MDMin: 23 11:50:09 -1959.245308 0.0608 MDMin: 24 11:50:10 -1959.245526 0.0388 MDMin: 25 11:50:11 -1959.245932 0.0368 MDMin: 26 11:50:12 -1959.246507 0.0336 MDMin: 27 11:50:12 -1959.247226 0.0286 MDMin: 28 11:50:13 -1959.248065 0.0312 MDMin: 29 11:50:14 -1959.248815 0.0824 MDMin: 30 11:50:14 -1959.248745 0.0675 MDMin: 31 11:50:15 -1959.248731 0.0569 MDMin: 32 11:50:16 -1959.248906 0.0432 MDMin: 33 11:50:16 -1959.249358 0.0424 MDMin: 34 11:50:17 -1959.249849 0.0746 MDMin: 35 11:50:18 -1959.250065 0.0363 MDMin: 36 11:50:19 -1959.250353 0.0355 MDMin: 37 11:50:20 -1959.250735 0.0351 MDMin: 38 11:50:20 -1959.251155 0.0378 MDMin: 39 11:50:21 -1959.251476 0.0617 MDMin: 40 11:50:21 -1959.251606 0.0338 MDMin: 41 11:50:21 -1959.251769 0.0338 MDMin: 42 11:50:22 -1959.251990 0.0338 MDMin: 43 11:50:23 -1959.252249 0.0348 MDMin: 44 11:50:23 -1959.252485 0.0549 MDMin: 45 11:50:24 -1959.252608 0.0498 MDMin: 46 11:50:24 -1959.252715 0.0552 MDMin: 47 11:50:25 -1959.252862 0.0633 MDMin: 48 11:50:26 -1959.253048 0.0744 MDMin: 49 11:50:26 -1959.253249 0.0869 MDMin: 50 11:50:27 -1959.253404 0.0967 MDMin: 51 11:50:28 -1959.253499 0.1025 MDMin: 52 11:50:28 -1959.253618 0.1093 MDMin: 53 11:50:29 -1959.253779 0.1171 MDMin: 54 11:50:30 -1959.253971 0.1240 MDMin: 55 11:50:30 -1959.254151 0.1275 MDMin: 56 11:50:31 -1959.254264 0.1281 MDMin: 57 11:50:32 -1959.254370 0.1276 MDMin: 58 11:50:33 -1959.254321 0.0574 MDMin: 59 11:50:33 -1959.254452 0.0528 MDMin: 60 11:50:34 -1959.254591 0.0455 MDMin: 61 11:50:34 -1959.254684 0.1186 MDMin: 62 11:50:35 -1959.254589 0.0396 MDMin: 63 11:50:35 -1959.254580 0.0369 MDMin: 64 11:50:36 -1959.254542 0.0322 MDMin: 65 11:50:36 -1959.254465 0.0259 MDMin: 66 11:50:37 -1959.254363 0.0210 MDMin: 67 11:50:38 -1959.254302 0.0364 MDMin: 68 11:50:39 -1959.254310 0.0375 MDMin: 69 11:50:40 -1959.254315 0.0204 MDMin: 70 11:50:41 -1959.254336 0.0197 MDMin: 71 11:50:41 -1959.254381 0.0198 MDMin: 72 11:50:42 -1959.254468 0.0202 MDMin: 73 11:50:42 -1959.254609 0.0232 MDMin: 74 11:50:43 -1959.254761 0.0277 MDMin: 75 11:50:44 -1959.254861 0.0283 MDMin: 76 11:50:44 -1959.254990 0.0309 MDMin: 77 11:50:45 -1959.255182 0.0348 MDMin: 78 11:50:46 -1959.255441 0.0400 MDMin: 79 11:50:46 -1959.255729 0.0459 MDMin: 80 11:50:47 -1959.255947 0.0504 MDMin: 81 11:50:47 -1959.256115 0.0538 MDMin: 82 11:50:48 -1959.256335 0.0581 MDMin: 83 11:50:49 -1959.256626 0.0637 MDMin: 84 11:50:49 -1959.256963 0.0695 MDMin: 85 11:50:50 -1959.257262 0.0741 MDMin: 86 11:50:51 -1959.257460 0.0767 MDMin: 87 11:50:51 -1959.257666 0.0790 MDMin: 88 11:50:52 -1959.257934 0.0814 MDMin: 89 11:50:53 -1959.258250 0.0831 MDMin: 90 11:50:53 -1959.258545 0.0836 MDMin: 91 11:50:54 -1959.258743 0.0833 MDMin: 92 11:50:54 -1959.258934 0.0826 MDMin: 93 11:50:55 -1959.259179 0.0811 MDMin: 94 11:50:56 -1959.259472 0.0783 MDMin: 95 11:50:56 -1959.259742 0.0750 MDMin: 96 11:50:57 -1959.259913 0.0725 MDMin: 97 11:50:57 -1959.260078 0.0699 MDMin: 98 11:50:58 -1959.260294 0.0662 MDMin: 99 11:50:59 -1959.260548 0.0614 MDMin: 100 11:50:59 -1959.260777 0.0567 MDMin: 101 11:51:00 -1959.260914 0.0539 MDMin: 102 11:51:01 -1959.261045 0.0511 MDMin: 103 11:51:01 -1959.261215 0.0473 MDMin: 104 11:51:02 -1959.261416 0.0428 MDMin: 105 11:51:03 -1959.261600 0.0451 MDMin: 106 11:51:03 -1959.261707 0.0363 MDMin: 107 11:51:04 -1959.261800 0.0342 MDMin: 108 11:51:05 -1959.261923 0.0315 MDMin: 109 11:51:06 -1959.262071 0.0282 MDMin: 110 11:51:07 -1959.262216 0.0367 MDMin: 111 11:51:08 -1959.262303 0.0297 MDMin: 112 11:51:08 -1959.262363 0.0219 MDMin: 113 11:51:08 -1959.262446 0.0202 MDMin: 114 11:51:09 -1959.262553 0.0181 MDMin: 115 11:51:10 -1959.262670 0.0258 MDMin: 116 11:51:10 -1959.262756 0.0381 MDMin: 117 11:51:11 -1959.262793 0.0205 MDMin: 118 11:51:11 -1959.262848 0.0213 MDMin: 119 11:51:11 -1959.262923 0.0225 MDMin: 120 11:51:12 -1959.263011 0.0243 MDMin: 121 11:51:13 -1959.263096 0.0325 MDMin: 122 11:51:13 -1959.263139 0.0289 MDMin: 123 11:51:13 -1959.263160 0.0283 MDMin: 124 11:51:14 -1959.263198 0.0297 MDMin: 125 11:51:14 -1959.263248 0.0318 MDMin: 126 11:51:14 -1959.263309 0.0349 MDMin: 127 11:51:15 -1959.263375 0.0392 MDMin: 128 11:51:16 -1959.263441 0.0447 MDMin: 129 11:51:16 -1959.263500 0.0509 MDMin: 130 11:51:17 -1959.263532 0.0682 MDMin: 131 11:51:17 -1959.263541 0.0565 MDMin: 132 11:51:18 -1959.263560 0.0593 MDMin: 133 11:51:18 -1959.263584 0.0626 MDMin: 134 11:51:19 -1959.263611 0.0656 MDMin: 135 11:51:19 -1959.263637 0.0673 MDMin: 136 11:51:20 -1959.263655 0.0673 MDMin: 137 11:51:21 -1959.263666 0.0666 MDMin: 138 11:51:21 -1959.263679 0.0650 MDMin: 139 11:51:22 -1959.263695 0.0615 MDMin: 140 11:51:22 -1959.263713 0.0593 MDMin: 141 11:51:23 -1959.263728 0.0638 MDMin: 142 11:51:23 -1959.263738 0.0652 MDMin: 143 11:51:24 -1959.263746 0.0665 MDMin: 144 11:51:24 -1959.263756 0.0678 MDMin: 145 11:51:25 -1959.263768 0.0686 MDMin: 146 11:51:25 -1959.263779 0.0688 MDMin: 147 11:51:26 -1959.263787 0.0683 MDMin: 148 11:51:27 -1959.263793 0.0677 MDMin: 149 11:51:27 -1959.263799 0.0668 MDMin: 150 11:51:28 -1959.263806 0.0652 MDMin: 151 11:51:28 -1959.263814 0.0630 MDMin: 152 11:51:29 -1959.263820 0.0616 MDMin: 153 11:51:29 -1959.263823 0.0594 MDMin: 154 11:51:30 -1959.263827 0.0576 MDMin: 155 11:51:30 -1959.263831 0.0550 MDMin: 156 11:51:31 -1959.263836 0.0519 MDMin: 157 11:51:31 -1959.263839 0.0562 MDMin: 158 11:51:32 -1959.263841 0.0473 MDMin: 159 11:51:32 -1959.263842 0.0455 MDMin: 160 11:51:33 -1959.263844 0.0429 MDMin: 161 11:51:33 -1959.263846 0.0398 MDMin: 162 11:51:33 -1959.263847 0.0465 MDMin: 163 11:51:34 -1959.263847 0.0354 MDMin: 164 11:51:35 -1959.263847 0.0339 MDMin: 165 11:51:35 -1959.263690 0.0467 MDMin: 166 11:51:36 -1959.263724 0.0460 MDMin: 167 11:51:37 -1959.263631 0.0419 MDMin: 168 11:51:37 -1959.263272 0.0400 MDMin: 169 11:51:38 -1959.262642 0.0462 MDMin: 170 11:51:38 -1959.262233 0.0475 MDMin: 171 11:51:39 -1959.262078 0.0379 MDMin: 172 11:51:39 -1959.261727 0.0372 MDMin: 173 11:51:40 -1959.261242 0.0362 MDMin: 174 11:51:40 -1959.260658 0.0349 MDMin: 175 11:51:41 -1959.260170 0.0422 MDMin: 176 11:51:41 -1959.259952 0.0335 MDMin: 177 11:51:42 -1959.259696 0.0330 MDMin: 178 11:51:42 -1959.259362 0.0323 MDMin: 179 11:51:43 -1959.258985 0.0316 MDMin: 180 11:51:43 -1959.258642 0.0392 MDMin: 181 11:51:44 -1959.258427 0.0413 MDMin: 182 11:51:45 -1959.258293 0.0305 MDMin: 183 11:51:45 -1959.258134 0.0359 MDMin: 184 11:51:46 -1959.257946 0.0438 MDMin: 185 11:51:46 -1959.257755 0.0535 MDMin: 186 11:51:47 -1959.257598 0.0630 MDMin: 187 11:51:47 -1959.257503 0.0694 MDMin: 188 11:51:48 -1959.257438 0.0739 MDMin: 189 11:51:48 -1959.257365 0.0789 MDMin: 190 11:51:48 -1959.257288 0.0838 MDMin: 191 11:51:49 -1959.257221 0.0873 MDMin: 192 11:51:49 -1959.257180 0.0885 MDMin: 193 11:51:50 -1959.257160 0.0884 MDMin: 194 11:51:50 -1959.257144 0.0876 MDMin: 195 11:51:50 -1959.257132 0.0856 MDMin: 196 11:51:51 -1959.257131 0.0821 MDMin: 197 11:51:51 -1959.257141 0.0781 MDMin: 198 11:51:52 -1959.257152 0.0754 MDMin: 199 11:51:52 -1959.257168 0.0724 MDMin: 200 11:51:53 -1959.257196 0.0681 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1959.318054 Iterations: 14 Function evaluations: 28 Formation Energy: 0.9069196377417938 Migration Energy: 0.8450268231142672 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:51:55 -3388.831863 2.3542 MDMin: 1 11:51:56 -3389.205229 1.5844 MDMin: 2 11:51:56 -3389.600347 0.3399 MDMin: 3 11:51:57 -3389.703274 0.2370 MDMin: 4 11:51:57 -3389.728405 0.3342 MDMin: 5 11:51:58 -3389.732700 0.1581 MDMin: 6 11:51:58 -3389.738737 0.1179 MDMin: 7 11:51:59 -3389.743965 0.1638 MDMin: 8 11:51:59 -3389.747077 0.1360 MDMin: 9 11:52:00 -3389.749027 0.0724 MDMin: 10 11:52:01 -3389.751347 0.0666 MDMin: 11 11:52:01 -3389.753947 0.0656 MDMin: 12 11:52:02 -3389.756158 0.1043 MDMin: 13 11:52:02 -3389.757241 0.0674 MDMin: 14 11:52:03 -3389.758040 0.0520 MDMin: 15 11:52:03 -3389.759120 0.0501 MDMin: 16 11:52:03 -3389.760406 0.0480 MDMin: 17 11:52:04 -3389.761561 0.0866 MDMin: 18 11:52:04 -3389.762085 0.0453 MDMin: 19 11:52:05 -3389.762498 0.0447 MDMin: 20 11:52:06 -3389.763105 0.0437 MDMin: 21 11:52:06 -3389.763882 0.0421 MDMin: 22 11:52:07 -3389.764669 0.0598 MDMin: 23 11:52:08 -3389.765079 0.0572 MDMin: 24 11:52:08 -3389.765282 0.0382 MDMin: 25 11:52:09 -3389.765666 0.0368 MDMin: 26 11:52:10 -3389.766210 0.0342 MDMin: 27 11:52:10 -3389.766895 0.0300 MDMin: 28 11:52:11 -3389.767694 0.0327 MDMin: 29 11:52:11 -3389.768206 0.0908 MDMin: 30 11:52:12 -3389.768167 0.0708 MDMin: 31 11:52:13 -3389.768134 0.0555 MDMin: 32 11:52:13 -3389.768292 0.0453 MDMin: 33 11:52:14 -3389.768677 0.0493 MDMin: 34 11:52:15 -3389.769032 0.0506 MDMin: 35 11:52:15 -3389.769252 0.0393 MDMin: 36 11:52:16 -3389.769558 0.0381 MDMin: 37 11:52:17 -3389.769957 0.0366 MDMin: 38 11:52:17 -3389.770382 0.0359 MDMin: 39 11:52:18 -3389.770680 0.0534 MDMin: 40 11:52:18 -3389.770809 0.0332 MDMin: 41 11:52:19 -3389.771005 0.0326 MDMin: 42 11:52:19 -3389.771274 0.0326 MDMin: 43 11:52:20 -3389.771595 0.0327 MDMin: 44 11:52:20 -3389.771890 0.0497 MDMin: 45 11:52:20 -3389.772018 0.0418 MDMin: 46 11:52:21 -3389.772139 0.0460 MDMin: 47 11:52:21 -3389.772316 0.0526 MDMin: 48 11:52:22 -3389.772548 0.0619 MDMin: 49 11:52:23 -3389.772809 0.0731 MDMin: 50 11:52:23 -3389.773014 0.0822 MDMin: 51 11:52:24 -3389.773076 0.0671 MDMin: 52 11:52:25 -3389.773203 0.0833 MDMin: 53 11:52:25 -3389.773203 0.0608 MDMin: 54 11:52:26 -3389.773385 0.0846 MDMin: 55 11:52:26 -3389.773325 0.0542 MDMin: 56 11:52:27 -3389.773488 0.0509 MDMin: 57 11:52:27 -3389.773597 0.0780 MDMin: 58 11:52:28 -3389.773678 0.0467 MDMin: 59 11:52:29 -3389.773739 0.0803 MDMin: 60 11:52:29 -3389.773729 0.0453 MDMin: 61 11:52:30 -3389.773827 0.0427 MDMin: 62 11:52:30 -3389.773846 0.0731 MDMin: 63 11:52:31 -3389.773924 0.0398 MDMin: 64 11:52:32 -3389.773952 0.0750 MDMin: 65 11:52:33 -3389.773926 0.0390 MDMin: 66 11:52:34 -3389.773973 0.0368 MDMin: 67 11:52:34 -3389.774019 0.0682 MDMin: 68 11:52:35 -3389.773987 0.0346 MDMin: 69 11:52:36 -3389.774017 0.0325 MDMin: 70 11:52:36 -3389.774070 0.0286 MDMin: 71 11:52:37 -3389.774069 0.0525 MDMin: 72 11:52:38 -3389.774114 0.0260 MDMin: 73 11:52:38 -3389.774146 0.0253 MDMin: 74 11:52:39 -3389.774175 0.0486 MDMin: 75 11:52:40 -3389.774181 0.0247 MDMin: 76 11:52:41 -3389.774219 0.0246 MDMin: 77 11:52:41 -3389.774292 0.0468 MDMin: 78 11:52:42 -3389.774276 0.0243 MDMin: 79 11:52:42 -3389.774325 0.0243 MDMin: 80 11:52:43 -3389.774420 0.0241 MDMin: 81 11:52:43 -3389.774507 0.0491 MDMin: 82 11:52:44 -3389.774584 0.0237 MDMin: 83 11:52:44 -3389.774663 0.0237 MDMin: 84 11:52:45 -3389.774803 0.0451 MDMin: 85 11:52:46 -3389.774827 0.0240 MDMin: 86 11:52:46 -3389.774924 0.0258 MDMin: 87 11:52:47 -3389.775098 0.0299 MDMin: 88 11:52:48 -3389.775362 0.0356 MDMin: 89 11:52:49 -3389.775731 0.0431 MDMin: 90 11:52:49 -3389.776209 0.0524 MDMin: 91 11:52:50 -3389.776790 0.0625 MDMin: 92 11:52:51 -3389.777408 0.0711 MDMin: 93 11:52:51 -3389.777773 0.0747 MDMin: 94 11:52:52 -3389.777870 0.0754 MDMin: 95 11:52:53 -3389.778101 0.0768 MDMin: 96 11:52:53 -3389.778399 0.0778 MDMin: 97 11:52:54 -3389.778756 0.0778 MDMin: 98 11:52:55 -3389.779113 0.0765 MDMin: 99 11:52:55 -3389.779356 0.0748 MDMin: 100 11:52:56 -3389.779529 0.0733 MDMin: 101 11:52:56 -3389.779758 0.0710 MDMin: 102 11:52:57 -3389.780057 0.0673 MDMin: 103 11:52:58 -3389.780389 0.0625 MDMin: 104 11:52:58 -3389.780637 0.0585 MDMin: 105 11:52:59 -3389.780762 0.0564 MDMin: 106 11:52:59 -3389.780940 0.0533 MDMin: 107 11:53:00 -3389.781183 0.0490 MDMin: 108 11:53:01 -3389.781473 0.0435 MDMin: 109 11:53:01 -3389.781741 0.0384 MDMin: 110 11:53:02 -3389.781857 0.0362 MDMin: 111 11:53:03 -3389.781950 0.0344 MDMin: 112 11:53:03 -3389.782088 0.0318 MDMin: 113 11:53:04 -3389.782269 0.0284 MDMin: 114 11:53:04 -3389.782476 0.0246 MDMin: 115 11:53:05 -3389.782658 0.0246 MDMin: 116 11:53:05 -3389.782729 0.0212 MDMin: 117 11:53:06 -3389.782798 0.0221 MDMin: 118 11:53:06 -3389.782895 0.0233 MDMin: 119 11:53:07 -3389.783016 0.0253 MDMin: 120 11:53:08 -3389.783148 0.0278 MDMin: 121 11:53:09 -3389.783251 0.0302 MDMin: 122 11:53:09 -3389.783295 0.0314 MDMin: 123 11:53:10 -3389.783351 0.0331 MDMin: 124 11:53:11 -3389.783424 0.0357 MDMin: 125 11:53:11 -3389.783510 0.0394 MDMin: 126 11:53:12 -3389.783596 0.0439 MDMin: 127 11:53:12 -3389.783658 0.0479 MDMin: 128 11:53:13 -3389.783692 0.0504 MDMin: 129 11:53:14 -3389.783731 0.0536 MDMin: 130 11:53:14 -3389.783782 0.0579 MDMin: 131 11:53:15 -3389.783838 0.0631 MDMin: 132 11:53:15 -3389.783895 0.0679 MDMin: 133 11:53:16 -3389.783939 0.0711 MDMin: 134 11:53:16 -3389.783969 0.0724 MDMin: 135 11:53:17 -3389.783996 0.0728 MDMin: 136 11:53:18 -3389.784029 0.0716 MDMin: 137 11:53:18 -3389.784066 0.0678 MDMin: 138 11:53:19 -3389.784102 0.0632 MDMin: 139 11:53:20 -3389.784132 0.0669 MDMin: 140 11:53:20 -3389.784153 0.0689 MDMin: 141 11:53:21 -3389.784173 0.0704 MDMin: 142 11:53:21 -3389.784197 0.0714 MDMin: 143 11:53:21 -3389.784224 0.0717 MDMin: 144 11:53:22 -3389.784248 0.0710 MDMin: 145 11:53:23 -3389.784265 0.0700 MDMin: 146 11:53:23 -3389.784280 0.0688 MDMin: 147 11:53:24 -3389.784296 0.0672 MDMin: 148 11:53:25 -3389.784315 0.0648 MDMin: 149 11:53:25 -3389.784334 0.0618 MDMin: 150 11:53:26 -3389.784348 0.0593 MDMin: 151 11:53:27 -3389.784358 0.0573 MDMin: 152 11:53:27 -3389.784368 0.0550 MDMin: 153 11:53:28 -3389.784382 0.0520 MDMin: 154 11:53:28 -3389.784396 0.0484 MDMin: 155 11:53:29 -3389.784407 0.0453 MDMin: 156 11:53:30 -3389.784413 0.0434 MDMin: 157 11:53:30 -3389.784420 0.0413 MDMin: 158 11:53:31 -3389.784429 0.0386 MDMin: 159 11:53:32 -3389.784438 0.0355 MDMin: 160 11:53:32 -3389.784446 0.0325 MDMin: 161 11:53:33 -3389.784450 0.0310 MDMin: 162 11:53:33 -3389.784454 0.0307 MDMin: 163 11:53:34 -3389.783922 0.0482 MDMin: 164 11:53:35 -3389.783947 0.0478 MDMin: 165 11:53:35 -3389.783857 0.0442 MDMin: 166 11:53:36 -3389.783510 0.0393 MDMin: 167 11:53:36 -3389.782819 0.0383 MDMin: 168 11:53:37 -3389.781968 0.0459 MDMin: 169 11:53:38 -3389.781651 0.0361 MDMin: 170 11:53:38 -3389.781462 0.0358 MDMin: 171 11:53:39 -3389.781119 0.0352 MDMin: 172 11:53:40 -3389.780647 0.0342 MDMin: 173 11:53:40 -3389.780086 0.0331 MDMin: 174 11:53:41 -3389.779508 0.0320 MDMin: 175 11:53:41 -3389.779037 0.0316 MDMin: 176 11:53:42 -3389.778836 0.0317 MDMin: 177 11:53:42 -3389.778747 0.0308 MDMin: 178 11:53:43 -3389.778601 0.0348 MDMin: 179 11:53:43 -3389.778423 0.0423 MDMin: 180 11:53:44 -3389.778238 0.0522 MDMin: 181 11:53:44 -3389.778073 0.0640 MDMin: 182 11:53:44 -3389.777952 0.0754 MDMin: 183 11:53:44 -3389.777895 0.0827 MDMin: 184 11:53:45 -3389.777887 0.0843 MDMin: 185 11:53:46 -3389.777885 0.0853 MDMin: 186 11:53:46 -3389.777890 0.0860 MDMin: 187 11:53:47 -3389.777912 0.0854 MDMin: 188 11:53:48 -3389.777961 0.0825 MDMin: 189 11:53:48 -3389.778024 0.0783 MDMin: 190 11:53:49 -3389.778050 0.0765 MDMin: 191 11:53:49 -3389.778095 0.0735 MDMin: 192 11:53:50 -3389.778168 0.0689 MDMin: 193 11:53:51 -3389.778276 0.0624 MDMin: 194 11:53:51 -3389.778407 0.0555 MDMin: 195 11:53:52 -3389.778476 0.0518 MDMin: 196 11:53:53 -3389.778503 0.0505 MDMin: 197 11:53:53 -3389.778567 0.0476 MDMin: 198 11:53:54 -3389.778659 0.0437 MDMin: 199 11:53:54 -3389.778778 0.0390 MDMin: 200 11:53:55 -3389.778895 0.0444 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3389.839603 Iterations: 15 Function evaluations: 30 Formation Energy: 0.906109866868519 Migration Energy: 0.8442872795744734 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8448033568996607, 0.9086752403510445] [5, 0.8450268231142672, 0.9069196377417938] [6, 0.8442872795744734, 0.906109866868519] [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: [0.8448033568996607, 0.8450268231142672] Fitting Results: (array([ 0.84526128, -0.02930704]), 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: [0.8450268231142672, 0.8442872795744734] Fitting Results: (array([0.84327142, 0.21942501]), 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: [0.8448033568996607, 0.8450268231142672, 0.8442872795744734] Fitting Results: (array([0.84438612, 0.033945 ]), array([2.14602925e-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: [0.9086752403510445, 0.9069196377417938] Fitting Results: (array([0.90507769, 0.23024297]), 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: [0.9069196377417938, 0.906109866868519] Fitting Results: (array([0.90499754, 0.24026169]), 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: [0.9086752403510445, 0.9069196377417938, 0.906109866868519] Fitting Results: (array([0.90504244, 0.23279071]), array([3.48174397e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8432714230637677, 0.0011146956408356612] Vacancy Formation Energy: [0.9049975442403942, 4.4899024028932644e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.8432714230637677 "source-unit" "eV" "source-std-uncert-value" 0.0011146956408356612 } "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" 4.0729350447654715 "source-unit" "angstrom" } "host-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "host-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } } { "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" 0.9049975442403942 "source-unit" "eV" "source-std-uncert-value" 4.4899024028932644e-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" 4.0729350447654715 "source-unit" "angstrom" } "host-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "host-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.720000000489838 "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" 4.0729350447654715 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0729350447654715 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0729350447654715 "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" [ "Au" ] } } ]