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: Co EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 hcp [2.501514325822732, 4.190100616839149] 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 15:53:58 -1093.737698 3.8817 MDMin: 1 15:53:59 -1094.642578 1.8524 MDMin: 2 15:53:59 -1094.893522 1.4279 MDMin: 3 15:54:00 -1095.089149 0.4573 MDMin: 4 15:54:00 -1095.119653 0.7483 MDMin: 5 15:54:01 -1095.160600 0.3524 MDMin: 6 15:54:01 -1095.179706 0.2764 MDMin: 7 15:54:02 -1095.193738 0.0891 MDMin: 8 15:54:02 -1095.205688 0.1118 MDMin: 9 15:54:03 -1095.215362 0.1440 MDMin: 10 15:54:03 -1095.220719 0.2223 MDMin: 11 15:54:04 -1095.225602 0.1060 MDMin: 12 15:54:04 -1095.229205 0.1914 MDMin: 13 15:54:04 -1095.232144 0.4183 MDMin: 14 15:54:04 -1095.233903 0.2411 MDMin: 15 15:54:05 -1095.235310 0.1260 MDMin: 16 15:54:05 -1095.237178 0.1821 MDMin: 17 15:54:05 -1095.238833 0.2886 MDMin: 18 15:54:06 -1095.239965 0.1705 MDMin: 19 15:54:06 -1095.240944 0.1151 MDMin: 20 15:54:06 -1095.242254 0.1885 MDMin: 21 15:54:07 -1095.243445 0.3280 MDMin: 22 15:54:07 -1095.244211 0.2052 MDMin: 23 15:54:08 -1095.244856 0.0991 MDMin: 24 15:54:08 -1095.245768 0.1413 MDMin: 25 15:54:08 -1095.246686 0.2342 MDMin: 26 15:54:09 -1095.247250 0.1538 MDMin: 27 15:54:09 -1095.247712 0.0696 MDMin: 28 15:54:10 -1095.248441 0.1030 MDMin: 29 15:54:11 -1095.249243 0.1926 MDMin: 30 15:54:11 -1095.249710 0.1536 MDMin: 31 15:54:12 -1095.250043 0.0483 MDMin: 32 15:54:13 -1095.250635 0.0724 MDMin: 33 15:54:14 -1095.251365 0.1604 MDMin: 34 15:54:14 -1095.251781 0.1728 MDMin: 35 15:54:15 -1095.252013 0.0206 MDMin: 36 15:54:15 -1095.252512 0.0322 MDMin: 37 15:54:16 -1095.253239 0.1082 MDMin: 38 15:54:17 -1095.253730 0.2771 MDMin: 39 15:54:17 -1095.253946 0.0539 MDMin: 40 15:54:18 -1095.254259 0.0680 MDMin: 41 15:54:19 -1095.254690 0.1516 MDMin: 42 15:54:19 -1095.254975 0.1903 MDMin: 43 15:54:20 -1095.255120 0.0356 MDMin: 44 15:54:21 -1095.255376 0.0477 MDMin: 45 15:54:22 -1095.255775 0.1166 MDMin: 46 15:54:22 -1095.256046 0.1731 MDMin: 47 15:54:23 -1095.256168 0.0272 MDMin: 48 15:54:24 -1095.256411 0.0371 MDMin: 49 15:54:25 -1095.256769 0.0968 MDMin: 50 15:54:26 -1095.257015 0.1747 MDMin: 51 15:54:26 -1095.257122 0.0267 MDMin: 52 15:54:27 -1095.257320 0.0331 MDMin: 53 15:54:28 -1095.257624 0.0827 MDMin: 54 15:54:28 -1095.257862 0.1585 MDMin: 55 15:54:29 -1095.257958 0.0333 MDMin: 56 15:54:29 -1095.258110 0.0335 MDMin: 57 15:54:29 -1095.258332 0.0730 MDMin: 58 15:54:29 -1095.258536 0.1338 MDMin: 59 15:54:29 -1095.258628 0.0426 MDMin: 60 15:54:29 -1095.258749 0.0339 MDMin: 61 15:54:30 -1095.258940 0.0636 MDMin: 62 15:54:30 -1095.259117 0.1145 MDMin: 63 15:54:30 -1095.259205 0.0526 MDMin: 64 15:54:30 -1095.259294 0.0320 MDMin: 65 15:54:31 -1095.259450 0.0527 MDMin: 66 15:54:31 -1095.259613 0.1004 MDMin: 67 15:54:31 -1095.259701 0.0653 MDMin: 68 15:54:31 -1095.259771 0.0262 MDMin: 69 15:54:31 -1095.259902 0.0395 MDMin: 70 15:54:32 -1095.260061 0.0879 MDMin: 71 15:54:32 -1095.260150 0.0849 MDMin: 72 15:54:32 -1095.260205 0.0155 MDMin: 73 15:54:32 -1095.260322 0.0231 MDMin: 74 15:54:32 -1095.260490 0.0659 MDMin: 75 15:54:32 -1095.260601 0.1215 MDMin: 76 15:54:33 -1095.260646 0.0112 MDMin: 77 15:54:33 -1095.260744 0.0155 MDMin: 78 15:54:33 -1095.260897 0.0466 MDMin: 79 15:54:33 -1095.261030 0.1265 MDMin: 80 15:54:33 -1095.261073 0.0326 MDMin: 81 15:54:33 -1095.261125 0.0159 MDMin: 82 15:54:34 -1095.261221 0.0308 MDMin: 83 15:54:34 -1095.261330 0.0813 MDMin: 84 15:54:34 -1095.261391 0.0753 MDMin: 85 15:54:34 -1095.261421 0.0048 MDMin: 86 15:54:35 -1095.261503 0.0048 MDMin: 87 15:54:35 -1095.261632 0.0057 MDMin: 88 15:54:35 -1095.261794 0.0274 MDMin: 89 15:54:36 -1095.261943 0.1527 MDMin: 90 15:54:37 -1095.261975 0.0419 MDMin: 91 15:54:38 -1095.261995 0.0061 MDMin: 92 15:54:39 -1095.262056 0.0102 MDMin: 93 15:54:41 -1095.262147 0.0322 MDMin: 94 15:54:41 -1095.262230 0.1033 MDMin: 95 15:54:42 -1095.262254 0.0275 MDMin: 96 15:54:42 -1095.262278 0.0079 MDMin: 97 15:54:42 -1095.262327 0.0134 MDMin: 98 15:54:42 -1095.262394 0.0425 MDMin: 99 15:54:43 -1095.262446 0.0836 MDMin: 100 15:54:43 -1095.262463 0.0036 MDMin: 101 15:54:44 -1095.262505 0.0048 MDMin: 102 15:54:45 -1095.262570 0.0171 MDMin: 103 15:54:45 -1095.262640 0.0743 MDMin: 104 15:54:45 -1095.262666 0.0640 MDMin: 105 15:54:46 -1095.262677 0.0079 MDMin: 106 15:54:47 -1095.262713 0.0148 MDMin: 107 15:54:47 -1095.262755 0.0449 MDMin: 108 15:54:48 -1095.262785 0.0631 MDMin: 109 15:54:48 -1095.262796 0.0031 MDMin: 110 15:54:49 -1095.262827 0.0043 MDMin: 111 15:54:49 -1095.262874 0.0137 MDMin: 112 15:54:51 -1095.262923 0.0553 MDMin: 113 15:54:51 -1095.262939 0.0320 MDMin: 114 15:54:52 -1095.262947 0.0050 MDMin: 115 15:54:53 -1095.262972 0.0091 MDMin: 116 15:54:54 -1095.263005 0.0266 MDMin: 117 15:54:55 -1095.263028 0.0490 MDMin: 118 15:54:56 -1095.263037 0.0027 MDMin: 119 15:54:57 -1095.263058 0.0031 MDMin: 120 15:54:58 -1095.263091 0.0102 MDMin: 121 15:54:59 -1095.263125 0.0446 MDMin: 122 15:55:00 -1095.263140 0.0366 MDMin: 123 15:55:00 -1095.263145 0.0048 MDMin: 124 15:55:01 -1095.263163 0.0092 MDMin: 125 15:55:02 -1095.263185 0.0273 MDMin: 126 15:55:03 -1095.263200 0.0378 MDMin: 127 15:55:04 -1095.263205 0.0026 MDMin: 128 15:55:06 -1095.263221 0.0046 MDMin: 129 15:55:07 -1095.263244 0.0160 MDMin: 130 15:55:08 -1095.263262 0.0497 MDMin: 131 15:55:09 -1095.263268 0.0101 MDMin: 132 15:55:10 -1095.263276 0.0046 MDMin: 133 15:55:11 -1095.263289 0.0090 MDMin: 134 15:55:12 -1095.263305 0.0247 MDMin: 135 15:55:13 -1095.263313 0.0241 MDMin: 136 15:55:13 -1095.263317 0.0022 MDMin: 137 15:55:14 -1095.263328 0.0022 MDMin: 138 15:55:15 -1095.263344 0.0076 MDMin: 139 15:55:15 -1095.263361 0.0336 MDMin: 140 15:55:16 -1095.263369 0.0287 MDMin: 141 15:55:16 -1095.263372 0.0038 MDMin: 142 15:55:17 -1095.263381 0.0070 MDMin: 143 15:55:17 -1095.263393 0.0212 MDMin: 144 15:55:18 -1095.263399 0.0281 MDMin: 145 15:55:19 -1095.263402 0.0020 MDMin: 146 15:55:20 -1095.263410 0.0031 MDMin: 147 15:55:21 -1095.263421 0.0106 MDMin: 148 15:55:22 -1095.263431 0.0352 MDMin: 149 15:55:23 -1095.263435 0.0102 MDMin: 150 15:55:24 -1095.263438 0.0022 MDMin: 151 15:55:25 -1095.263445 0.0039 MDMin: 152 15:55:25 -1095.263454 0.0129 MDMin: 153 15:55:26 -1095.263460 0.0282 MDMin: 154 15:55:27 -1095.263462 0.0018 MDMin: 155 15:55:27 -1095.263467 0.0019 MDMin: 156 15:55:28 -1095.263474 0.0064 MDMin: 157 15:55:29 -1095.263482 0.0240 MDMin: 158 15:55:29 -1095.263484 0.0143 MDMin: 159 15:55:30 -1095.263485 0.0018 MDMin: 160 15:55:30 -1095.263490 0.0031 MDMin: 161 15:55:31 -1095.263495 0.0102 MDMin: 162 15:55:32 -1095.263500 0.0239 MDMin: 163 15:55:33 -1095.263501 0.0019 MDMin: 164 15:55:34 -1095.263504 0.0026 MDMin: 165 15:55:34 -1095.263509 0.0078 MDMin: 166 15:55:35 -1095.263513 0.0231 MDMin: 167 15:55:36 -1095.263514 0.0081 MDMin: 168 15:55:36 -1095.263515 0.0016 MDMin: 169 15:55:37 -1095.263518 0.0029 MDMin: 170 15:55:38 -1095.263522 0.0094 MDMin: 171 15:55:39 -1095.263525 0.0245 MDMin: 172 15:55:40 -1095.263526 0.0027 MDMin: 173 15:55:40 -1095.263528 0.0031 MDMin: 174 15:55:41 -1095.263531 0.0079 MDMin: 175 15:55:42 -1095.263534 0.0195 MDMin: 176 15:55:42 -1095.263534 0.0064 MDMin: 177 15:55:43 -1095.263536 0.0029 MDMin: 178 15:55:43 -1095.263537 0.0052 MDMin: 179 15:55:44 -1095.263540 0.0135 MDMin: 180 15:55:44 -1095.263541 0.0132 MDMin: 181 15:55:45 -1095.263542 0.0015 MDMin: 182 15:55:46 -1095.263543 0.0015 MDMin: 183 15:55:47 -1095.263546 0.0022 MDMin: 184 15:55:47 -1095.263549 0.0106 MDMin: 185 15:55:48 -1095.263550 0.0246 MDMin: 186 15:55:49 -1095.263550 0.0033 MDMin: 187 15:55:50 -1095.263552 0.0079 MDMin: 188 15:55:50 -1095.263553 0.0138 MDMin: 189 15:55:51 -1095.263553 0.0026 MDMin: 190 15:55:51 -1095.263554 0.0030 MDMin: 191 15:55:52 -1095.263555 0.0070 MDMin: 192 15:55:53 -1095.263556 0.0128 MDMin: 193 15:55:55 -1095.263557 0.0031 MDMin: 194 15:55:56 -1095.263557 0.0030 MDMin: 195 15:55:57 -1095.263558 0.0063 MDMin: 196 15:55:58 -1095.263559 0.0112 MDMin: 197 15:55:59 -1095.263560 0.0038 MDMin: 198 15:56:00 -1095.263560 0.0030 MDMin: 199 15:56:01 -1095.263561 0.0055 MDMin: 200 15:56:02 -1095.263561 0.0098 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1095.258715 Iterations: 15 Function evaluations: 30 Formation Energy: 1.467921913247892 Migration Energy: 1.0261457310066362 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:56:05 -1896.100546 3.8989 MDMin: 1 15:56:06 -1897.013142 1.8557 MDMin: 2 15:56:07 -1897.261588 1.4450 MDMin: 3 15:56:08 -1897.459170 0.4615 MDMin: 4 15:56:09 -1897.486688 0.7599 MDMin: 5 15:56:10 -1897.528189 0.3523 MDMin: 6 15:56:11 -1897.545138 0.2891 MDMin: 7 15:56:12 -1897.557626 0.1101 MDMin: 8 15:56:12 -1897.568049 0.1462 MDMin: 9 15:56:13 -1897.575814 0.1210 MDMin: 10 15:56:14 -1897.581692 0.1389 MDMin: 11 15:56:15 -1897.586584 0.1564 MDMin: 12 15:56:16 -1897.590413 0.2141 MDMin: 13 15:56:17 -1897.593443 0.2533 MDMin: 14 15:56:18 -1897.595423 0.2577 MDMin: 15 15:56:18 -1897.597061 0.2155 MDMin: 16 15:56:19 -1897.598746 0.2049 MDMin: 17 15:56:20 -1897.600218 0.1845 MDMin: 18 15:56:21 -1897.601468 0.1671 MDMin: 19 15:56:22 -1897.602661 0.1634 MDMin: 20 15:56:23 -1897.603867 0.2205 MDMin: 21 15:56:24 -1897.604876 0.2503 MDMin: 22 15:56:25 -1897.605650 0.1847 MDMin: 23 15:56:26 -1897.606380 0.1497 MDMin: 24 15:56:27 -1897.607212 0.1618 MDMin: 25 15:56:28 -1897.607963 0.1688 MDMin: 26 15:56:29 -1897.608579 0.1345 MDMin: 27 15:56:30 -1897.609196 0.1166 MDMin: 28 15:56:30 -1897.609825 0.1361 MDMin: 29 15:56:30 -1897.610425 0.1385 MDMin: 30 15:56:31 -1897.610914 0.1121 MDMin: 31 15:56:32 -1897.611414 0.1031 MDMin: 32 15:56:34 -1897.611953 0.1277 MDMin: 33 15:56:35 -1897.612395 0.1354 MDMin: 34 15:56:35 -1897.612783 0.1068 MDMin: 35 15:56:37 -1897.613186 0.0989 MDMin: 36 15:56:37 -1897.613620 0.1215 MDMin: 37 15:56:38 -1897.613989 0.1215 MDMin: 38 15:56:39 -1897.614269 0.0915 MDMin: 39 15:56:40 -1897.614585 0.0969 MDMin: 40 15:56:41 -1897.614922 0.1268 MDMin: 41 15:56:42 -1897.615205 0.1314 MDMin: 42 15:56:42 -1897.615424 0.0981 MDMin: 43 15:56:43 -1897.615683 0.0949 MDMin: 44 15:56:44 -1897.615963 0.1186 MDMin: 45 15:56:44 -1897.616196 0.1198 MDMin: 46 15:56:45 -1897.616383 0.0882 MDMin: 47 15:56:46 -1897.616607 0.0887 MDMin: 48 15:56:47 -1897.616851 0.1133 MDMin: 49 15:56:48 -1897.617048 0.1116 MDMin: 50 15:56:49 -1897.617211 0.0796 MDMin: 51 15:56:50 -1897.617407 0.0812 MDMin: 52 15:56:51 -1897.617619 0.1057 MDMin: 53 15:56:51 -1897.617784 0.1027 MDMin: 54 15:56:52 -1897.617933 0.0714 MDMin: 55 15:56:53 -1897.618106 0.0744 MDMin: 56 15:56:54 -1897.618293 0.0989 MDMin: 57 15:56:55 -1897.618439 0.0950 MDMin: 58 15:56:55 -1897.618569 0.0644 MDMin: 59 15:56:56 -1897.618724 0.0685 MDMin: 60 15:56:57 -1897.618888 0.0933 MDMin: 61 15:56:58 -1897.619020 0.0887 MDMin: 62 15:56:59 -1897.619134 0.0584 MDMin: 63 15:57:00 -1897.619272 0.0633 MDMin: 64 15:57:01 -1897.619414 0.0883 MDMin: 65 15:57:02 -1897.619538 0.0836 MDMin: 66 15:57:04 -1897.619638 0.0534 MDMin: 67 15:57:05 -1897.619763 0.0587 MDMin: 68 15:57:06 -1897.619892 0.0839 MDMin: 69 15:57:07 -1897.620003 0.0795 MDMin: 70 15:57:08 -1897.620093 0.0491 MDMin: 71 15:57:09 -1897.620206 0.0545 MDMin: 72 15:57:10 -1897.620325 0.0800 MDMin: 73 15:57:11 -1897.620426 0.0762 MDMin: 74 15:57:12 -1897.620505 0.0451 MDMin: 75 15:57:13 -1897.620608 0.0505 MDMin: 76 15:57:14 -1897.620718 0.0764 MDMin: 77 15:57:14 -1897.620810 0.0737 MDMin: 78 15:57:15 -1897.620881 0.0415 MDMin: 79 15:57:16 -1897.620974 0.0468 MDMin: 80 15:57:17 -1897.621078 0.0733 MDMin: 81 15:57:17 -1897.621163 0.0719 MDMin: 82 15:57:18 -1897.621226 0.0381 MDMin: 83 15:57:19 -1897.621310 0.0433 MDMin: 84 15:57:19 -1897.621408 0.0704 MDMin: 85 15:57:20 -1897.621486 0.0708 MDMin: 86 15:57:22 -1897.621543 0.0349 MDMin: 87 15:57:22 -1897.621620 0.0399 MDMin: 88 15:57:23 -1897.621712 0.0677 MDMin: 89 15:57:24 -1897.621786 0.0704 MDMin: 90 15:57:25 -1897.621836 0.0319 MDMin: 91 15:57:25 -1897.621906 0.0367 MDMin: 92 15:57:26 -1897.621994 0.0652 MDMin: 93 15:57:27 -1897.622063 0.0706 MDMin: 94 15:57:28 -1897.622108 0.0289 MDMin: 95 15:57:29 -1897.622172 0.0335 MDMin: 96 15:57:30 -1897.622255 0.0627 MDMin: 97 15:57:31 -1897.622320 0.0715 MDMin: 98 15:57:31 -1897.622360 0.0262 MDMin: 99 15:57:33 -1897.622419 0.0305 MDMin: 100 15:57:34 -1897.622499 0.0600 MDMin: 101 15:57:34 -1897.622561 0.0728 MDMin: 102 15:57:36 -1897.622596 0.0237 MDMin: 103 15:57:37 -1897.622650 0.0277 MDMin: 104 15:57:38 -1897.622726 0.0570 MDMin: 105 15:57:38 -1897.622785 0.0741 MDMin: 106 15:57:39 -1897.622817 0.0217 MDMin: 107 15:57:41 -1897.622866 0.0252 MDMin: 108 15:57:41 -1897.622937 0.0536 MDMin: 109 15:57:42 -1897.622993 0.0745 MDMin: 110 15:57:43 -1897.623023 0.0207 MDMin: 111 15:57:44 -1897.623067 0.0234 MDMin: 112 15:57:45 -1897.623133 0.0502 MDMin: 113 15:57:45 -1897.623186 0.0730 MDMin: 114 15:57:46 -1897.623213 0.0207 MDMin: 115 15:57:47 -1897.623252 0.0222 MDMin: 116 15:57:48 -1897.623314 0.0464 MDMin: 117 15:57:49 -1897.623360 0.0698 MDMin: 118 15:57:50 -1897.623386 0.0214 MDMin: 119 15:57:51 -1897.623421 0.0214 MDMin: 120 15:57:53 -1897.623474 0.0427 MDMin: 121 15:57:54 -1897.623520 0.0641 MDMin: 122 15:57:55 -1897.623544 0.0231 MDMin: 123 15:57:56 -1897.623574 0.0211 MDMin: 124 15:57:56 -1897.623621 0.0390 MDMin: 125 15:57:57 -1897.623663 0.0576 MDMin: 126 15:57:59 -1897.623686 0.0247 MDMin: 127 15:58:00 -1897.623713 0.0205 MDMin: 128 15:58:01 -1897.623756 0.0350 MDMin: 129 15:58:01 -1897.623791 0.0522 MDMin: 130 15:58:02 -1897.623815 0.0260 MDMin: 131 15:58:03 -1897.623839 0.0194 MDMin: 132 15:58:04 -1897.623875 0.0309 MDMin: 133 15:58:06 -1897.623911 0.0469 MDMin: 134 15:58:06 -1897.623933 0.0278 MDMin: 135 15:58:07 -1897.623954 0.0182 MDMin: 136 15:58:08 -1897.623987 0.0268 MDMin: 137 15:58:09 -1897.624019 0.0427 MDMin: 138 15:58:10 -1897.624041 0.0294 MDMin: 139 15:58:11 -1897.624060 0.0162 MDMin: 140 15:58:12 -1897.624088 0.0227 MDMin: 141 15:58:13 -1897.624122 0.0388 MDMin: 142 15:58:13 -1897.624143 0.0318 MDMin: 143 15:58:14 -1897.624159 0.0141 MDMin: 144 15:58:15 -1897.624186 0.0188 MDMin: 145 15:58:16 -1897.624215 0.0351 MDMin: 146 15:58:17 -1897.624238 0.0339 MDMin: 147 15:58:17 -1897.624252 0.0120 MDMin: 148 15:58:19 -1897.624277 0.0157 MDMin: 149 15:58:19 -1897.624305 0.0319 MDMin: 150 15:58:20 -1897.624328 0.0359 MDMin: 151 15:58:21 -1897.624341 0.0100 MDMin: 152 15:58:22 -1897.624363 0.0130 MDMin: 153 15:58:22 -1897.624391 0.0288 MDMin: 154 15:58:23 -1897.624414 0.0382 MDMin: 155 15:58:24 -1897.624425 0.0078 MDMin: 156 15:58:24 -1897.624445 0.0104 MDMin: 157 15:58:25 -1897.624473 0.0249 MDMin: 158 15:58:25 -1897.624496 0.0401 MDMin: 159 15:58:26 -1897.624507 0.0082 MDMin: 160 15:58:27 -1897.624525 0.0097 MDMin: 161 15:58:28 -1897.624549 0.0224 MDMin: 162 15:58:28 -1897.624571 0.0381 MDMin: 163 15:58:30 -1897.624581 0.0091 MDMin: 164 15:58:30 -1897.624596 0.0097 MDMin: 165 15:58:31 -1897.624617 0.0206 MDMin: 166 15:58:32 -1897.624637 0.0340 MDMin: 167 15:58:33 -1897.624647 0.0115 MDMin: 168 15:58:33 -1897.624660 0.0102 MDMin: 169 15:58:34 -1897.624678 0.0190 MDMin: 170 15:58:35 -1897.624695 0.0305 MDMin: 171 15:58:36 -1897.624705 0.0131 MDMin: 172 15:58:37 -1897.624717 0.0105 MDMin: 173 15:58:37 -1897.624733 0.0179 MDMin: 174 15:58:38 -1897.624748 0.0279 MDMin: 175 15:58:39 -1897.624758 0.0145 MDMin: 176 15:58:40 -1897.624768 0.0108 MDMin: 177 15:58:41 -1897.624783 0.0169 MDMin: 178 15:58:41 -1897.624795 0.0264 MDMin: 179 15:58:42 -1897.624805 0.0158 MDMin: 180 15:58:43 -1897.624815 0.0103 MDMin: 181 15:58:44 -1897.624826 0.0153 MDMin: 182 15:58:45 -1897.624841 0.0252 MDMin: 183 15:58:46 -1897.624850 0.0175 MDMin: 184 15:58:46 -1897.624858 0.0103 MDMin: 185 15:58:48 -1897.624869 0.0143 MDMin: 186 15:58:49 -1897.624881 0.0239 MDMin: 187 15:58:50 -1897.624891 0.0189 MDMin: 188 15:58:50 -1897.624898 0.0102 MDMin: 189 15:58:50 -1897.624908 0.0135 MDMin: 190 15:58:51 -1897.624920 0.0234 MDMin: 191 15:58:52 -1897.624928 0.0204 MDMin: 192 15:58:53 -1897.624935 0.0091 MDMin: 193 15:58:54 -1897.624944 0.0120 MDMin: 194 15:58:54 -1897.624955 0.0232 MDMin: 195 15:58:55 -1897.624964 0.0228 MDMin: 196 15:58:56 -1897.624969 0.0075 MDMin: 197 15:58:57 -1897.624978 0.0101 MDMin: 198 15:58:58 -1897.624989 0.0224 MDMin: 199 15:58:59 -1897.624998 0.0266 MDMin: 200 15:59:00 -1897.625003 0.0055 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1897.620115 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4655259794521953 Migration Energy: 1.0406624713164092 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:59:03 -3015.893856 3.9036 MDMin: 1 15:59:04 -3016.808564 1.8557 MDMin: 2 15:59:05 -3017.056223 1.4508 MDMin: 3 15:59:06 -3017.254584 0.4625 MDMin: 4 15:59:07 -3017.280665 0.7646 MDMin: 5 15:59:08 -3017.322512 0.3524 MDMin: 6 15:59:09 -3017.338370 0.2960 MDMin: 7 15:59:10 -3017.350562 0.1158 MDMin: 8 15:59:11 -3017.360314 0.1537 MDMin: 9 15:59:12 -3017.367581 0.1066 MDMin: 10 15:59:13 -3017.373201 0.1264 MDMin: 11 15:59:14 -3017.377808 0.1740 MDMin: 12 15:59:15 -3017.381497 0.2115 MDMin: 13 15:59:16 -3017.384192 0.2440 MDMin: 14 15:59:17 -3017.386111 0.2420 MDMin: 15 15:59:17 -3017.387826 0.2227 MDMin: 16 15:59:19 -3017.389398 0.1793 MDMin: 17 15:59:20 -3017.390784 0.1554 MDMin: 18 15:59:20 -3017.392065 0.1544 MDMin: 19 15:59:22 -3017.393275 0.2029 MDMin: 20 15:59:22 -3017.394310 0.2320 MDMin: 21 15:59:23 -3017.395224 0.2029 MDMin: 22 15:59:24 -3017.396046 0.1589 MDMin: 23 15:59:25 -3017.396857 0.1584 MDMin: 24 15:59:27 -3017.397638 0.1625 MDMin: 25 15:59:28 -3017.398344 0.1425 MDMin: 26 15:59:28 -3017.398994 0.1279 MDMin: 27 15:59:29 -3017.399614 0.1228 MDMin: 28 15:59:30 -3017.400246 0.1238 MDMin: 29 15:59:31 -3017.400810 0.1220 MDMin: 30 15:59:32 -3017.401329 0.1393 MDMin: 31 15:59:33 -3017.401833 0.1627 MDMin: 32 15:59:34 -3017.402288 0.1798 MDMin: 33 15:59:34 -3017.402668 0.1603 MDMin: 34 15:59:36 -3017.403041 0.1404 MDMin: 35 15:59:36 -3017.403417 0.1427 MDMin: 36 15:59:37 -3017.403778 0.1466 MDMin: 37 15:59:38 -3017.404105 0.1317 MDMin: 38 15:59:39 -3017.404415 0.1173 MDMin: 39 15:59:39 -3017.404727 0.1183 MDMin: 40 15:59:40 -3017.405015 0.1216 MDMin: 41 15:59:41 -3017.405291 0.1134 MDMin: 42 15:59:42 -3017.405556 0.1033 MDMin: 43 15:59:43 -3017.405828 0.1100 MDMin: 44 15:59:44 -3017.406086 0.1148 MDMin: 45 15:59:45 -3017.406302 0.1061 MDMin: 46 15:59:46 -3017.406528 0.0960 MDMin: 47 15:59:46 -3017.406761 0.1025 MDMin: 48 15:59:47 -3017.406984 0.1063 MDMin: 49 15:59:48 -3017.407179 0.0960 MDMin: 50 15:59:49 -3017.407357 0.0846 MDMin: 51 15:59:50 -3017.407557 0.0879 MDMin: 52 15:59:50 -3017.407747 0.0871 MDMin: 53 15:59:52 -3017.407915 0.0722 MDMin: 54 15:59:53 -3017.408070 0.0605 MDMin: 55 15:59:54 -3017.408227 0.0700 MDMin: 56 15:59:55 -3017.408384 0.0771 MDMin: 57 15:59:56 -3017.408523 0.0732 MDMin: 58 15:59:57 -3017.408656 0.0686 MDMin: 59 15:59:58 -3017.408784 0.0740 MDMin: 60 15:59:59 -3017.408918 0.0769 MDMin: 61 16:00:00 -3017.409038 0.0679 MDMin: 62 16:00:01 -3017.409155 0.0612 MDMin: 63 16:00:02 -3017.409274 0.0647 MDMin: 64 16:00:03 -3017.409387 0.0662 MDMin: 65 16:00:05 -3017.409494 0.0576 MDMin: 66 16:00:06 -3017.409599 0.0522 MDMin: 67 16:00:07 -3017.409706 0.0557 MDMin: 68 16:00:08 -3017.409807 0.0569 MDMin: 69 16:00:09 -3017.409903 0.0493 MDMin: 70 16:00:09 -3017.409999 0.0451 MDMin: 71 16:00:09 -3017.410095 0.0487 MDMin: 72 16:00:10 -3017.410187 0.0509 MDMin: 73 16:00:10 -3017.410273 0.0455 MDMin: 74 16:00:12 -3017.410359 0.0434 MDMin: 75 16:00:13 -3017.410444 0.0484 MDMin: 76 16:00:14 -3017.410531 0.0506 MDMin: 77 16:00:15 -3017.410609 0.0450 MDMin: 78 16:00:16 -3017.410685 0.0428 MDMin: 79 16:00:17 -3017.410764 0.0476 MDMin: 80 16:00:17 -3017.410844 0.0495 MDMin: 81 16:00:18 -3017.410914 0.0440 MDMin: 82 16:00:19 -3017.410981 0.0418 MDMin: 83 16:00:20 -3017.411058 0.0463 MDMin: 84 16:00:21 -3017.411129 0.0485 MDMin: 85 16:00:22 -3017.411190 0.0428 MDMin: 86 16:00:23 -3017.411257 0.0404 MDMin: 87 16:00:24 -3017.411325 0.0453 MDMin: 88 16:00:25 -3017.411388 0.0474 MDMin: 89 16:00:25 -3017.411449 0.0413 MDMin: 90 16:00:26 -3017.411508 0.0393 MDMin: 91 16:00:27 -3017.411569 0.0441 MDMin: 92 16:00:28 -3017.411631 0.0460 MDMin: 93 16:00:29 -3017.411685 0.0403 MDMin: 94 16:00:30 -3017.411738 0.0382 MDMin: 95 16:00:31 -3017.411799 0.0428 MDMin: 96 16:00:31 -3017.411854 0.0450 MDMin: 97 16:00:32 -3017.411903 0.0393 MDMin: 98 16:00:33 -3017.411956 0.0369 MDMin: 99 16:00:33 -3017.412008 0.0418 MDMin: 100 16:00:34 -3017.412061 0.0440 MDMin: 101 16:00:36 -3017.412108 0.0380 MDMin: 102 16:00:36 -3017.412153 0.0358 MDMin: 103 16:00:37 -3017.412206 0.0406 MDMin: 104 16:00:37 -3017.412254 0.0433 MDMin: 105 16:00:38 -3017.412296 0.0371 MDMin: 106 16:00:39 -3017.412342 0.0346 MDMin: 107 16:00:39 -3017.412387 0.0397 MDMin: 108 16:00:41 -3017.412434 0.0424 MDMin: 109 16:00:42 -3017.412474 0.0360 MDMin: 110 16:00:42 -3017.412514 0.0335 MDMin: 111 16:00:43 -3017.412561 0.0386 MDMin: 112 16:00:43 -3017.412602 0.0417 MDMin: 113 16:00:44 -3017.412640 0.0352 MDMin: 114 16:00:44 -3017.412678 0.0324 MDMin: 115 16:00:45 -3017.412719 0.0375 MDMin: 116 16:00:45 -3017.412761 0.0409 MDMin: 117 16:00:46 -3017.412795 0.0347 MDMin: 118 16:00:47 -3017.412831 0.0319 MDMin: 119 16:00:48 -3017.412871 0.0363 MDMin: 120 16:00:48 -3017.412908 0.0401 MDMin: 121 16:00:49 -3017.412942 0.0342 MDMin: 122 16:00:50 -3017.412975 0.0315 MDMin: 123 16:00:50 -3017.413012 0.0357 MDMin: 124 16:00:51 -3017.413049 0.0392 MDMin: 125 16:00:52 -3017.413079 0.0340 MDMin: 126 16:00:53 -3017.413111 0.0310 MDMin: 127 16:00:53 -3017.413146 0.0347 MDMin: 128 16:00:54 -3017.413179 0.0385 MDMin: 129 16:00:56 -3017.413210 0.0336 MDMin: 130 16:00:57 -3017.413239 0.0308 MDMin: 131 16:00:57 -3017.413272 0.0342 MDMin: 132 16:00:58 -3017.413304 0.0377 MDMin: 133 16:00:59 -3017.413331 0.0332 MDMin: 134 16:01:00 -3017.413361 0.0303 MDMin: 135 16:01:01 -3017.413390 0.0340 MDMin: 136 16:01:02 -3017.413421 0.0374 MDMin: 137 16:01:03 -3017.413448 0.0326 MDMin: 138 16:01:04 -3017.413474 0.0298 MDMin: 139 16:01:05 -3017.413504 0.0334 MDMin: 140 16:01:05 -3017.413531 0.0371 MDMin: 141 16:01:06 -3017.413558 0.0325 MDMin: 142 16:01:07 -3017.413583 0.0299 MDMin: 143 16:01:08 -3017.413610 0.0331 MDMin: 144 16:01:09 -3017.413638 0.0364 MDMin: 145 16:01:10 -3017.413660 0.0328 MDMin: 146 16:01:10 -3017.413685 0.0298 MDMin: 147 16:01:11 -3017.413711 0.0324 MDMin: 148 16:01:12 -3017.413736 0.0360 MDMin: 149 16:01:13 -3017.413761 0.0327 MDMin: 150 16:01:14 -3017.413782 0.0299 MDMin: 151 16:01:15 -3017.413807 0.0318 MDMin: 152 16:01:15 -3017.413832 0.0346 MDMin: 153 16:01:16 -3017.413854 0.0315 MDMin: 154 16:01:17 -3017.413877 0.0279 MDMin: 155 16:01:18 -3017.413898 0.0287 MDMin: 156 16:01:18 -3017.413922 0.0293 MDMin: 157 16:01:19 -3017.413943 0.0235 MDMin: 158 16:01:19 -3017.413962 0.0197 MDMin: 159 16:01:20 -3017.413984 0.0236 MDMin: 160 16:01:20 -3017.414003 0.0274 MDMin: 161 16:01:21 -3017.414022 0.0252 MDMin: 162 16:01:22 -3017.414040 0.0223 MDMin: 163 16:01:22 -3017.414058 0.0235 MDMin: 164 16:01:23 -3017.414078 0.0249 MDMin: 165 16:01:23 -3017.414094 0.0230 MDMin: 166 16:01:24 -3017.414111 0.0204 MDMin: 167 16:01:24 -3017.414129 0.0215 MDMin: 168 16:01:25 -3017.414147 0.0239 MDMin: 169 16:01:25 -3017.414164 0.0227 MDMin: 170 16:01:25 -3017.414180 0.0210 MDMin: 171 16:01:26 -3017.414197 0.0223 MDMin: 172 16:01:26 -3017.414215 0.0246 MDMin: 173 16:01:27 -3017.414229 0.0238 MDMin: 174 16:01:27 -3017.414245 0.0215 MDMin: 175 16:01:27 -3017.414261 0.0222 MDMin: 176 16:01:28 -3017.414278 0.0246 MDMin: 177 16:01:28 -3017.414294 0.0238 MDMin: 178 16:01:29 -3017.414308 0.0219 MDMin: 179 16:01:29 -3017.414323 0.0222 MDMin: 180 16:01:30 -3017.414339 0.0240 MDMin: 181 16:01:30 -3017.414353 0.0239 MDMin: 182 16:01:31 -3017.414368 0.0218 MDMin: 183 16:01:32 -3017.414382 0.0215 MDMin: 184 16:01:32 -3017.414396 0.0234 MDMin: 185 16:01:33 -3017.414411 0.0236 MDMin: 186 16:01:34 -3017.414424 0.0219 MDMin: 187 16:01:35 -3017.414438 0.0213 MDMin: 188 16:01:36 -3017.414452 0.0226 MDMin: 189 16:01:36 -3017.414465 0.0235 MDMin: 190 16:01:38 -3017.414478 0.0218 MDMin: 191 16:01:39 -3017.414491 0.0205 MDMin: 192 16:01:40 -3017.414504 0.0220 MDMin: 193 16:01:40 -3017.414518 0.0231 MDMin: 194 16:01:41 -3017.414530 0.0220 MDMin: 195 16:01:41 -3017.414541 0.0204 MDMin: 196 16:01:42 -3017.414554 0.0212 MDMin: 197 16:01:43 -3017.414566 0.0230 MDMin: 198 16:01:44 -3017.414578 0.0219 MDMin: 199 16:01:44 -3017.414590 0.0197 MDMin: 200 16:01:45 -3017.414601 0.0211 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3017.409641 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4642041613083165 Migration Energy: 1.0484694239798955 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0261457310066362, 1.467921913247892] [6, 1.0406624713164092, 1.4655259794521953] [7, 1.0484694239798955, 1.4642041613083165] [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: [1.0261457310066362, 1.0406624713164092] Fitting Results: (array([ 1.06060305, -4.30716471]), 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: [1.0406624713164092, 1.0484694239798955] Fitting Results: (array([ 1.06174739, -4.55434259]), 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: [1.0261457310066362, 1.0406624713164092, 1.0484694239798955] Fitting Results: (array([ 1.06111605, -4.37891155]), array([5.07920753e-08]), 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: [1.467921913247892, 1.4655259794521953] Fitting Results: (array([1.46223486, 0.71088146]), 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: [1.4655259794521953, 1.4642041613083165] Fitting Results: (array([1.46195603, 0.77110915]), 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: [1.467921913247892, 1.4655259794521953, 1.4642041613083165] Fitting Results: (array([1.46210986, 0.72836339]), array([3.01556908e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.0617473907146442, 0.0006313362874890149] Vacancy Formation Energy: [1.4619560296620342, 0.00015383225776943732] 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" 1.0617473907146442 "source-unit" "eV" "source-std-uncert-value" 0.0006313362874890149 } "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" [ "hcp" ] } "host-a" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100616839149 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.4619560296620342 "source-unit" "eV" "source-std-uncert-value" 0.00015383225776943732 } "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" [ "hcp" ] } "host-a" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100616839149 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.817291430635521 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.190100616839149 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } ]