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: Si MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 diamond [5.429401934146881] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:20:03 -989.104589 2.5313 MDMin: 1 12:20:03 -989.689476 1.7747 MDMin: 2 12:20:03 -990.099111 0.4895 MDMin: 3 12:20:03 -990.165491 0.4311 MDMin: 4 12:20:03 -990.198720 0.2944 MDMin: 5 12:20:03 -990.212927 0.2512 MDMin: 6 12:20:03 -990.221573 0.2929 MDMin: 7 12:20:03 -990.228378 0.2580 MDMin: 8 12:20:03 -990.231453 0.1823 MDMin: 9 12:20:03 -990.234442 0.2020 MDMin: 10 12:20:03 -990.236514 0.2837 MDMin: 11 12:20:04 -990.237771 0.1635 MDMin: 12 12:20:04 -990.238612 0.1515 MDMin: 13 12:20:04 -990.239756 0.1478 MDMin: 14 12:20:04 -990.240720 0.1836 MDMin: 15 12:20:04 -990.241214 0.1419 MDMin: 16 12:20:04 -990.241553 0.1404 MDMin: 17 12:20:04 -990.242052 0.1389 MDMin: 18 12:20:04 -990.242563 0.1392 MDMin: 19 12:20:04 -990.242834 0.1745 MDMin: 20 12:20:04 -990.242998 0.2007 MDMin: 21 12:20:04 -990.243182 0.2349 MDMin: 22 12:20:04 -990.243410 0.2865 MDMin: 23 12:20:04 -990.243569 0.3324 MDMin: 24 12:20:05 -990.243666 0.3673 MDMin: 25 12:20:05 -990.243746 0.4010 MDMin: 26 12:20:05 -990.243842 0.4482 MDMin: 27 12:20:05 -990.243928 0.4997 MDMin: 28 12:20:06 -990.243987 0.5752 MDMin: 29 12:20:06 -990.244031 0.6475 MDMin: 30 12:20:06 -990.244074 0.7139 MDMin: 31 12:20:06 -990.244116 0.7607 MDMin: 32 12:20:07 -990.244149 0.7709 MDMin: 33 12:20:07 -990.244173 0.7552 MDMin: 34 12:20:07 -990.244195 0.7198 MDMin: 35 12:20:08 -990.244216 0.6610 MDMin: 36 12:20:08 -990.244234 0.5947 MDMin: 37 12:20:08 -990.244247 0.5369 MDMin: 38 12:20:08 -990.244258 0.4796 MDMin: 39 12:20:08 -990.244271 0.4114 MDMin: 40 12:20:08 -990.244281 0.3522 MDMin: 41 12:20:08 -990.244288 0.3111 MDMin: 42 12:20:09 -990.244294 0.2742 MDMin: 43 12:20:09 -990.244301 0.2281 MDMin: 44 12:20:09 -990.243819 0.1657 MDMin: 45 12:20:09 -990.243454 0.1519 MDMin: 46 12:20:09 -990.242950 0.1467 MDMin: 47 12:20:09 -990.242391 0.1458 MDMin: 48 12:20:09 -990.241981 0.1480 MDMin: 49 12:20:09 -990.241648 0.1513 MDMin: 50 12:20:09 -990.241187 0.1575 MDMin: 51 12:20:09 -990.240655 0.1668 MDMin: 52 12:20:10 -990.240249 0.2000 MDMin: 53 12:20:10 -990.239930 0.2393 MDMin: 54 12:20:10 -990.239575 0.2842 MDMin: 55 12:20:11 -990.239157 0.3370 MDMin: 56 12:20:11 -990.238791 0.3821 MDMin: 57 12:20:11 -990.238505 0.4165 MDMin: 58 12:20:11 -990.238231 0.4482 MDMin: 59 12:20:11 -990.237917 0.4838 MDMin: 60 12:20:11 -990.237615 0.5184 MDMin: 61 12:20:11 -990.237371 0.5481 MDMin: 62 12:20:11 -990.237152 0.5760 MDMin: 63 12:20:12 -990.236911 0.6066 MDMin: 64 12:20:12 -990.236671 0.6351 MDMin: 65 12:20:12 -990.236470 0.6541 MDMin: 66 12:20:12 -990.236297 0.6626 MDMin: 67 12:20:12 -990.236122 0.6588 MDMin: 68 12:20:12 -990.235947 0.6384 MDMin: 69 12:20:12 -990.235796 0.7012 MDMin: 70 12:20:12 -990.235669 0.7386 MDMin: 71 12:20:12 -990.235552 0.7422 MDMin: 72 12:20:12 -990.235438 0.6990 MDMin: 73 12:20:13 -990.235341 0.6188 MDMin: 74 12:20:13 -990.235263 0.5298 MDMin: 75 12:20:13 -990.235189 0.4363 MDMin: 76 12:20:13 -990.235114 0.3397 MDMin: 77 12:20:13 -990.235052 0.2663 MDMin: 78 12:20:13 -990.235004 0.2169 MDMin: 79 12:20:13 -990.234958 0.1742 MDMin: 80 12:20:13 -990.234911 0.1412 MDMin: 81 12:20:13 -990.234877 0.1398 MDMin: 82 12:20:13 -990.234855 0.1380 MDMin: 83 12:20:14 -990.234835 0.1354 MDMin: 84 12:20:14 -990.234819 0.1315 MDMin: 85 12:20:14 -990.234811 0.1273 MDMin: 86 12:20:14 -990.234810 0.1235 MDMin: 87 12:20:14 -990.234814 0.1192 MDMin: 88 12:20:14 -990.234825 0.1134 MDMin: 89 12:20:14 -990.234843 0.1079 MDMin: 90 12:20:14 -990.234861 0.1035 MDMin: 91 12:20:14 -990.234884 0.0990 MDMin: 92 12:20:15 -990.234850 0.3129 MDMin: 93 12:20:15 -990.234719 0.3390 MDMin: 94 12:20:15 -990.234522 0.3757 MDMin: 95 12:20:15 -990.234397 0.3963 MDMin: 96 12:20:15 -990.234332 0.4062 MDMin: 97 12:20:15 -990.234273 0.4142 MDMin: 98 12:20:15 -990.234196 0.4209 MDMin: 99 12:20:15 -990.234168 0.4147 MDMin: 100 12:20:15 -990.234177 0.4049 MDMin: 101 12:20:15 -990.234197 0.3948 MDMin: 102 12:20:16 -990.234285 0.3631 MDMin: 103 12:20:16 -990.234501 0.3070 MDMin: 104 12:20:16 -990.234664 0.2758 MDMin: 105 12:20:16 -990.234793 0.2549 MDMin: 106 12:20:16 -990.235060 0.2174 MDMin: 107 12:20:16 -990.235585 0.1587 MDMin: 108 12:20:16 -990.236013 0.1328 MDMin: 109 12:20:17 -990.236299 0.1338 MDMin: 110 12:20:17 -990.236779 0.1352 MDMin: 111 12:20:17 -990.237679 0.1376 MDMin: 112 12:20:17 -990.238472 0.1393 MDMin: 113 12:20:17 -990.239003 0.1401 MDMin: 114 12:20:17 -990.239581 0.1407 MDMin: 115 12:20:18 -990.240743 0.1415 MDMin: 116 12:20:18 -990.242028 0.1414 MDMin: 117 12:20:18 -990.242825 0.8710 MDMin: 118 12:20:18 -990.243488 0.5899 MDMin: 119 12:20:18 -990.244767 0.2542 MDMin: 120 12:20:18 -990.245284 0.2727 MDMin: 121 12:20:18 -990.245720 0.2894 MDMin: 122 12:20:19 -990.246759 0.3307 MDMin: 123 12:20:19 -990.248270 0.3977 MDMin: 124 12:20:19 -990.249259 0.4494 MDMin: 125 12:20:20 -990.249884 0.4856 MDMin: 126 12:20:20 -990.250663 0.5329 MDMin: 127 12:20:21 -990.251955 0.6137 MDMin: 128 12:20:21 -990.253210 0.6946 MDMin: 129 12:20:21 -990.254096 0.7508 MDMin: 130 12:20:22 -990.254893 0.7970 MDMin: 131 12:20:22 -990.256068 0.8504 MDMin: 132 12:20:22 -990.257411 0.8820 MDMin: 133 12:20:23 -990.258456 0.8794 MDMin: 134 12:20:23 -990.259321 0.8582 MDMin: 135 12:20:23 -990.260475 0.8057 MDMin: 136 12:20:23 -990.261864 0.7143 MDMin: 137 12:20:23 -990.262951 0.6329 MDMin: 138 12:20:24 -990.263813 0.5679 MDMin: 139 12:20:24 -990.265115 0.4708 MDMin: 140 12:20:26 -990.266707 0.3640 MDMin: 141 12:20:27 -990.267813 0.3041 MDMin: 142 12:20:27 -990.268663 0.2648 MDMin: 143 12:20:28 -990.270290 0.1981 MDMin: 144 12:20:29 -990.272324 0.1344 MDMin: 145 12:20:29 -990.273570 0.1071 MDMin: 146 12:20:30 -990.274424 0.1072 MDMin: 147 12:20:31 -990.276256 0.1165 MDMin: 148 12:20:31 -990.278783 0.1272 MDMin: 149 12:20:32 -990.280304 0.1316 MDMin: 150 12:20:33 -990.281224 0.1336 MDMin: 151 12:20:33 -990.283014 0.1365 MDMin: 152 12:20:34 -990.285680 0.1382 MDMin: 153 12:20:35 -990.287417 0.1372 MDMin: 154 12:20:35 -990.288458 0.1361 MDMin: 155 12:20:36 -990.290173 0.1337 MDMin: 156 12:20:37 -990.292853 0.1288 MDMin: 157 12:20:37 -990.294818 0.1244 MDMin: 158 12:20:38 -990.296036 0.1215 MDMin: 159 12:20:39 -990.297653 0.1175 MDMin: 160 12:20:40 -990.300328 0.1108 MDMin: 161 12:20:40 -990.302624 0.1050 MDMin: 162 12:20:41 -990.304090 0.1015 MDMin: 163 12:20:42 -990.305601 0.0979 MDMin: 164 12:20:42 -990.308335 0.0915 MDMin: 165 12:20:43 -990.310618 0.2172 MDMin: 166 12:20:44 -990.309168 0.2445 MDMin: 167 12:20:44 -990.307443 0.2790 MDMin: 168 12:20:45 -990.305580 0.3198 MDMin: 169 12:20:46 -990.303899 0.3617 MDMin: 170 12:20:47 -990.302357 0.4037 MDMin: 171 12:20:48 -990.300711 0.4517 MDMin: 172 12:20:48 -990.298980 0.5025 MDMin: 173 12:20:49 -990.297395 0.5466 MDMin: 174 12:20:50 -990.295964 0.5800 MDMin: 175 12:20:51 -990.294498 0.6032 MDMin: 176 12:20:51 -990.292962 0.6105 MDMin: 177 12:20:52 -990.291541 0.5986 MDMin: 178 12:20:53 -990.290273 0.5718 MDMin: 179 12:20:54 -990.288978 0.5301 MDMin: 180 12:20:54 -990.287604 0.4734 MDMin: 181 12:20:55 -990.286348 0.4145 MDMin: 182 12:20:56 -990.285239 0.3604 MDMin: 183 12:20:57 -990.284052 0.3029 MDMin: 184 12:20:58 -990.282769 0.2439 MDMin: 185 12:20:59 -990.281648 0.1971 MDMin: 186 12:20:59 -990.280663 0.1600 MDMin: 187 12:20:59 -990.279526 0.1214 MDMin: 188 12:21:00 -990.278304 0.0918 MDMin: 189 12:21:01 -990.277299 0.0875 MDMin: 190 12:21:01 -990.276411 0.0846 MDMin: 191 12:21:02 -990.275325 0.0818 MDMin: 192 12:21:03 -990.274173 0.0798 MDMin: 193 12:21:04 -990.273262 0.0789 MDMin: 194 12:21:04 -990.272458 0.0784 MDMin: 195 12:21:05 -990.271456 0.0780 MDMin: 196 12:21:06 -990.270392 0.0777 MDMin: 197 12:21:07 -990.269556 0.0774 MDMin: 198 12:21:07 -990.268832 0.0771 MDMin: 199 12:21:08 -990.267937 0.0763 MDMin: 200 12:21:08 -990.266972 0.0784 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 990.671322 Iterations: 15 Function evaluations: 30 Formation Energy: 4.630000272627967 Migration Energy: 0.14873617527200622 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:21:11 -2359.584669 2.5313 MDMin: 1 12:21:12 -2360.169557 1.7747 MDMin: 2 12:21:13 -2360.579192 0.4895 MDMin: 3 12:21:15 -2360.645575 0.4311 MDMin: 4 12:21:16 -2360.678929 0.2944 MDMin: 5 12:21:18 -2360.693488 0.2504 MDMin: 6 12:21:19 -2360.702145 0.3147 MDMin: 7 12:21:20 -2360.709791 0.2856 MDMin: 8 12:21:21 -2360.713375 0.1811 MDMin: 9 12:21:22 -2360.716607 0.2163 MDMin: 10 12:21:23 -2360.718985 0.2882 MDMin: 11 12:21:23 -2360.720453 0.1779 MDMin: 12 12:21:25 -2360.721458 0.1526 MDMin: 13 12:21:26 -2360.722802 0.1891 MDMin: 14 12:21:26 -2360.723936 0.1466 MDMin: 15 12:21:27 -2360.724594 0.1433 MDMin: 16 12:21:27 -2360.725080 0.1716 MDMin: 17 12:21:27 -2360.725680 0.1392 MDMin: 18 12:21:28 -2360.726259 0.1362 MDMin: 19 12:21:28 -2360.726710 0.1359 MDMin: 20 12:21:28 -2360.727015 0.1360 MDMin: 21 12:21:28 -2360.727280 0.1361 MDMin: 22 12:21:28 -2360.727600 0.1363 MDMin: 23 12:21:28 -2360.727885 0.1718 MDMin: 24 12:21:29 -2360.728081 0.2005 MDMin: 25 12:21:29 -2360.728237 0.2262 MDMin: 26 12:21:29 -2360.728411 0.2578 MDMin: 27 12:21:29 -2360.728585 0.2936 MDMin: 28 12:21:29 -2360.728718 0.3253 MDMin: 29 12:21:29 -2360.728822 0.3762 MDMin: 30 12:21:29 -2360.728923 0.4709 MDMin: 31 12:21:30 -2360.729027 0.5847 MDMin: 32 12:21:30 -2360.729117 0.6895 MDMin: 33 12:21:32 -2360.729188 0.7659 MDMin: 34 12:21:33 -2360.729252 0.8137 MDMin: 35 12:21:34 -2360.729314 0.8285 MDMin: 36 12:21:35 -2360.729371 0.8044 MDMin: 37 12:21:36 -2360.729419 0.7549 MDMin: 38 12:21:38 -2360.729460 0.6926 MDMin: 39 12:21:39 -2360.729500 0.6172 MDMin: 40 12:21:40 -2360.729539 0.5936 MDMin: 41 12:21:40 -2360.729571 0.5648 MDMin: 42 12:21:41 -2360.729599 0.5300 MDMin: 43 12:21:42 -2360.729627 0.4851 MDMin: 44 12:21:42 -2360.729447 0.4166 MDMin: 45 12:21:43 -2360.729017 0.3603 MDMin: 46 12:21:44 -2360.728522 0.3014 MDMin: 47 12:21:45 -2360.728030 0.2503 MDMin: 48 12:21:46 -2360.727623 0.2142 MDMin: 49 12:21:47 -2360.727240 0.1843 MDMin: 50 12:21:48 -2360.726781 0.1625 MDMin: 51 12:21:49 -2360.726319 0.1707 MDMin: 52 12:21:50 -2360.725940 0.1841 MDMin: 53 12:21:51 -2360.725598 0.2251 MDMin: 54 12:21:52 -2360.725215 0.2722 MDMin: 55 12:21:53 -2360.724821 0.3209 MDMin: 56 12:21:54 -2360.724485 0.3616 MDMin: 57 12:21:55 -2360.724196 0.3954 MDMin: 58 12:21:56 -2360.723901 0.4287 MDMin: 59 12:21:57 -2360.723591 0.4630 MDMin: 60 12:21:58 -2360.723311 0.4946 MDMin: 61 12:21:59 -2360.723071 0.5236 MDMin: 62 12:22:00 -2360.722836 0.5537 MDMin: 63 12:22:01 -2360.722590 0.5862 MDMin: 64 12:22:02 -2360.722361 0.6163 MDMin: 65 12:22:03 -2360.722162 0.6395 MDMin: 66 12:22:04 -2360.721978 0.6547 MDMin: 67 12:22:05 -2360.721793 0.6589 MDMin: 68 12:22:05 -2360.721617 0.6474 MDMin: 69 12:22:07 -2360.721465 0.7107 MDMin: 70 12:22:07 -2360.721329 0.7525 MDMin: 71 12:22:08 -2360.721200 0.7588 MDMin: 72 12:22:09 -2360.721080 0.7185 MDMin: 73 12:22:10 -2360.720977 0.6426 MDMin: 74 12:22:11 -2360.720888 0.5522 MDMin: 75 12:22:12 -2360.720801 0.4537 MDMin: 76 12:22:13 -2360.720716 0.3590 MDMin: 77 12:22:14 -2360.720644 0.2864 MDMin: 78 12:22:15 -2360.720581 0.2320 MDMin: 79 12:22:16 -2360.720516 0.1847 MDMin: 80 12:22:17 -2360.720455 0.1473 MDMin: 81 12:22:17 -2360.720406 0.1378 MDMin: 82 12:22:18 -2360.720365 0.1388 MDMin: 83 12:22:19 -2360.720325 0.1391 MDMin: 84 12:22:20 -2360.720287 0.1382 MDMin: 85 12:22:20 -2360.720260 0.1366 MDMin: 86 12:22:22 -2360.720240 0.1344 MDMin: 87 12:22:23 -2360.720222 0.1313 MDMin: 88 12:22:24 -2360.720207 0.1271 MDMin: 89 12:22:25 -2360.720200 0.1229 MDMin: 90 12:22:25 -2360.720198 0.1188 MDMin: 91 12:22:26 -2360.720200 0.1139 MDMin: 92 12:22:27 -2360.720207 0.1081 MDMin: 93 12:22:28 -2360.720173 0.3070 MDMin: 94 12:22:28 -2360.720061 0.3306 MDMin: 95 12:22:28 -2360.719887 0.3661 MDMin: 96 12:22:29 -2360.719765 0.3893 MDMin: 97 12:22:30 -2360.719701 0.4012 MDMin: 98 12:22:30 -2360.719648 0.4103 MDMin: 99 12:22:31 -2360.719577 0.4210 MDMin: 100 12:22:32 -2360.719550 0.4195 MDMin: 101 12:22:33 -2360.719560 0.4118 MDMin: 102 12:22:34 -2360.719580 0.4034 MDMin: 103 12:22:36 -2360.719661 0.3771 MDMin: 104 12:22:36 -2360.719857 0.3274 MDMin: 105 12:22:38 -2360.720011 0.2972 MDMin: 106 12:22:39 -2360.720131 0.2767 MDMin: 107 12:22:41 -2360.720381 0.2392 MDMin: 108 12:22:42 -2360.720871 0.1799 MDMin: 109 12:22:43 -2360.721262 0.1456 MDMin: 110 12:22:44 -2360.721521 0.1271 MDMin: 111 12:22:45 -2360.722004 0.1036 MDMin: 112 12:22:47 -2360.722618 0.8194 MDMin: 113 12:22:48 -2360.722873 0.5330 MDMin: 114 12:22:49 -2360.723377 0.1770 MDMin: 115 12:22:50 -2360.723579 0.1897 MDMin: 116 12:22:51 -2360.723751 0.2009 MDMin: 117 12:22:52 -2360.724139 0.2267 MDMin: 118 12:22:53 -2360.724704 0.2673 MDMin: 119 12:22:54 -2360.725062 0.2969 MDMin: 120 12:22:55 -2360.725290 0.3177 MDMin: 121 12:22:56 -2360.725626 0.3502 MDMin: 122 12:22:57 -2360.726156 0.4058 MDMin: 123 12:22:58 -2360.726611 0.4607 MDMin: 124 12:22:59 -2360.726927 0.5035 MDMin: 125 12:23:00 -2360.727240 0.5487 MDMin: 126 12:23:01 -2360.727713 0.6195 MDMin: 127 12:23:02 -2360.728221 0.6978 MDMin: 128 12:23:03 -2360.728612 0.7570 MDMin: 129 12:23:04 -2360.728951 0.8037 MDMin: 130 12:23:04 -2360.729382 0.8506 MDMin: 131 12:23:05 -2360.729881 0.8794 MDMin: 132 12:23:06 -2360.730301 0.8768 MDMin: 133 12:23:07 -2360.730655 0.8537 MDMin: 134 12:23:07 -2360.731064 0.8047 MDMin: 135 12:23:09 -2360.731547 0.7222 MDMin: 136 12:23:09 -2360.731962 0.6395 MDMin: 137 12:23:10 -2360.732301 0.5704 MDMin: 138 12:23:11 -2360.732715 0.4861 MDMin: 139 12:23:12 -2360.733219 0.3902 MDMin: 140 12:23:13 -2360.733624 0.3247 MDMin: 141 12:23:14 -2360.733946 0.2801 MDMin: 142 12:23:14 -2360.734397 0.2240 MDMin: 143 12:23:15 -2360.734943 0.1679 MDMin: 144 12:23:16 -2360.735346 0.1361 MDMin: 145 12:23:17 -2360.735657 0.1208 MDMin: 146 12:23:17 -2360.736127 0.1247 MDMin: 147 12:23:18 -2360.736700 0.1282 MDMin: 148 12:23:19 -2360.737105 0.1296 MDMin: 149 12:23:19 -2360.737405 0.1301 MDMin: 150 12:23:20 -2360.737870 0.1303 MDMin: 151 12:23:21 -2360.738458 0.1292 MDMin: 152 12:23:22 -2360.738864 0.1276 MDMin: 153 12:23:23 -2360.739150 0.1261 MDMin: 154 12:23:23 -2360.739607 0.1233 MDMin: 155 12:23:24 -2360.740207 0.1188 MDMin: 156 12:23:25 -2360.740613 0.1176 MDMin: 157 12:23:26 -2360.740888 0.1215 MDMin: 158 12:23:27 -2360.741329 0.1087 MDMin: 159 12:23:28 -2360.741918 0.1028 MDMin: 160 12:23:28 -2360.742320 0.0986 MDMin: 161 12:23:29 -2360.742588 0.0959 MDMin: 162 12:23:30 -2360.743008 0.0915 MDMin: 163 12:23:31 -2360.743590 0.0854 MDMin: 164 12:23:31 -2360.743995 0.0813 MDMin: 165 12:23:32 -2360.744261 0.0787 MDMin: 166 12:23:32 -2360.744641 0.0749 MDMin: 167 12:23:33 -2360.745193 0.0696 MDMin: 168 12:23:34 -2360.745604 0.0658 MDMin: 169 12:23:35 -2360.745874 0.0634 MDMin: 170 12:23:36 -2360.746205 0.0606 MDMin: 171 12:23:37 -2360.746717 0.0562 MDMin: 172 12:23:38 -2360.747144 0.0532 MDMin: 173 12:23:38 -2360.747423 0.0522 MDMin: 174 12:23:39 -2360.747704 0.0511 MDMin: 175 12:23:40 -2360.748180 0.0490 MDMin: 176 12:23:41 -2360.748644 0.0477 MDMin: 177 12:23:42 -2360.748936 0.0475 MDMin: 178 12:23:43 -2360.749170 0.0472 MDMin: 179 12:23:44 -2360.749625 0.0468 MDMin: 180 12:23:45 -2360.750155 0.0462 MDMin: 181 12:23:46 -2360.750464 0.0459 MDMin: 182 12:23:47 -2360.750666 0.0457 MDMin: 183 12:23:48 -2360.751102 0.0452 MDMin: 184 12:23:49 -2360.751697 0.0444 MDMin: 185 12:23:50 -2360.752031 0.0440 MDMin: 186 12:23:51 -2360.752223 0.0438 MDMin: 187 12:23:52 -2360.752589 0.0433 MDMin: 188 12:23:53 -2360.753134 0.0425 MDMin: 189 12:23:54 -2360.753478 0.0421 MDMin: 190 12:23:55 -2360.753678 0.0418 MDMin: 191 12:23:56 -2360.753950 0.0414 MDMin: 192 12:23:57 -2360.754405 0.0407 MDMin: 193 12:23:57 -2360.754770 0.0401 MDMin: 194 12:23:58 -2360.754988 0.0398 MDMin: 195 12:23:59 -2360.755190 0.0395 MDMin: 196 12:24:01 -2360.755593 0.0388 MDMin: 197 12:24:02 -2360.755191 0.1653 MDMin: 198 12:24:03 -2360.754377 0.1490 MDMin: 199 12:24:04 -2360.753168 0.1269 MDMin: 200 12:24:06 -2360.752309 0.1110 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2361.159658 Iterations: 17 Function evaluations: 34 Formation Energy: 4.630000272627058 Migration Energy: 0.14048054423346912 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:24:08 -4619.024802 2.5313 MDMin: 1 12:24:09 -4619.609690 1.7747 MDMin: 2 12:24:11 -4620.019325 0.4895 MDMin: 3 12:24:11 -4620.085708 0.4311 MDMin: 4 12:24:12 -4620.119062 0.2944 MDMin: 5 12:24:14 -4620.133624 0.2504 MDMin: 6 12:24:14 -4620.142313 0.3149 MDMin: 7 12:24:15 -4620.149970 0.2874 MDMin: 8 12:24:16 -4620.153599 0.1810 MDMin: 9 12:24:16 -4620.156856 0.2203 MDMin: 10 12:24:17 -4620.159277 0.2892 MDMin: 11 12:24:18 -4620.160801 0.1803 MDMin: 12 12:24:20 -4620.161861 0.1526 MDMin: 13 12:24:20 -4620.163248 0.1891 MDMin: 14 12:24:21 -4620.164455 0.1477 MDMin: 15 12:24:22 -4620.165160 0.1716 MDMin: 16 12:24:23 -4620.165663 0.1421 MDMin: 17 12:24:25 -4620.166366 0.1390 MDMin: 18 12:24:26 -4620.167162 0.1383 MDMin: 19 12:24:27 -4620.167617 0.1387 MDMin: 20 12:24:28 -4620.167898 0.1390 MDMin: 21 12:24:29 -4620.168231 0.1390 MDMin: 22 12:24:29 -4620.168673 0.1829 MDMin: 23 12:24:30 -4620.168988 0.2203 MDMin: 24 12:24:31 -4620.169187 0.2471 MDMin: 25 12:24:32 -4620.169363 0.2729 MDMin: 26 12:24:32 -4620.169602 0.3110 MDMin: 27 12:24:33 -4620.169822 0.3513 MDMin: 28 12:24:34 -4620.169974 0.4301 MDMin: 29 12:24:36 -4620.170093 0.5150 MDMin: 30 12:24:37 -4620.170227 0.6190 MDMin: 31 12:24:38 -4620.170368 0.7260 MDMin: 32 12:24:39 -4620.170479 0.7930 MDMin: 33 12:24:41 -4620.170566 0.8204 MDMin: 34 12:24:42 -4620.170650 0.8174 MDMin: 35 12:24:43 -4620.170740 0.7775 MDMin: 36 12:24:43 -4620.170818 0.7129 MDMin: 37 12:24:45 -4620.170880 0.6475 MDMin: 38 12:24:46 -4620.170937 0.6112 MDMin: 39 12:24:47 -4620.171002 0.5841 MDMin: 40 12:24:47 -4620.171060 0.5455 MDMin: 41 12:24:49 -4620.171104 0.5077 MDMin: 42 12:24:50 -4620.171145 0.4675 MDMin: 43 12:24:51 -4620.170739 0.3984 MDMin: 44 12:24:52 -4620.170230 0.3355 MDMin: 45 12:24:53 -4620.169742 0.2819 MDMin: 46 12:24:54 -4620.169322 0.2412 MDMin: 47 12:24:54 -4620.168906 0.2053 MDMin: 48 12:24:55 -4620.168435 0.1692 MDMin: 49 12:24:56 -4620.167985 0.1662 MDMin: 50 12:24:57 -4620.167604 0.1737 MDMin: 51 12:24:58 -4620.167236 0.1892 MDMin: 52 12:24:59 -4620.166831 0.2393 MDMin: 53 12:24:59 -4620.166437 0.2901 MDMin: 54 12:25:00 -4620.166099 0.3339 MDMin: 55 12:25:01 -4620.165793 0.3725 MDMin: 56 12:25:02 -4620.165479 0.4107 MDMin: 57 12:25:03 -4620.165164 0.4473 MDMin: 58 12:25:04 -4620.164886 0.4794 MDMin: 59 12:25:05 -4620.164640 0.5088 MDMin: 60 12:25:06 -4620.164394 0.5395 MDMin: 61 12:25:08 -4620.164145 0.5723 MDMin: 62 12:25:09 -4620.163917 0.6035 MDMin: 63 12:25:11 -4620.163718 0.6302 MDMin: 64 12:25:12 -4620.163527 0.6518 MDMin: 65 12:25:13 -4620.163338 0.6645 MDMin: 66 12:25:14 -4620.163163 0.6634 MDMin: 67 12:25:16 -4620.163011 0.6501 MDMin: 68 12:25:17 -4620.162873 0.7153 MDMin: 69 12:25:18 -4620.162742 0.7584 MDMin: 70 12:25:18 -4620.162623 0.7603 MDMin: 71 12:25:19 -4620.162523 0.7165 MDMin: 72 12:25:21 -4620.162437 0.6398 MDMin: 73 12:25:22 -4620.162356 0.5419 MDMin: 74 12:25:23 -4620.162280 0.4398 MDMin: 75 12:25:24 -4620.162217 0.3541 MDMin: 76 12:25:25 -4620.162161 0.2853 MDMin: 77 12:25:26 -4620.162108 0.2254 MDMin: 78 12:25:27 -4620.162060 0.1785 MDMin: 79 12:25:28 -4620.162022 0.1470 MDMin: 80 12:25:29 -4620.161992 0.1263 MDMin: 81 12:25:30 -4620.161965 0.1317 MDMin: 82 12:25:31 -4620.161945 0.1365 MDMin: 83 12:25:32 -4620.161932 0.1398 MDMin: 84 12:25:33 -4620.161926 0.1419 MDMin: 85 12:25:34 -4620.161925 0.1432 MDMin: 86 12:25:35 -4620.161930 0.1432 MDMin: 87 12:25:36 -4620.161941 0.1419 MDMin: 88 12:25:37 -4620.161955 0.1398 MDMin: 89 12:25:37 -4620.161976 0.1366 MDMin: 90 12:25:38 -4620.162004 0.1320 MDMin: 91 12:25:39 -4620.162035 0.1271 MDMin: 92 12:25:40 -4620.162006 0.3542 MDMin: 93 12:25:41 -4620.161880 0.3626 MDMin: 94 12:25:41 -4620.161678 0.3796 MDMin: 95 12:25:42 -4620.161555 0.4014 MDMin: 96 12:25:43 -4620.161499 0.4108 MDMin: 97 12:25:44 -4620.161455 0.4174 MDMin: 98 12:25:44 -4620.161378 0.4254 MDMin: 99 12:25:45 -4620.161365 0.4116 MDMin: 100 12:25:47 -4620.161400 0.3950 MDMin: 101 12:25:47 -4620.161438 0.3818 MDMin: 102 12:25:49 -4620.161518 0.3575 MDMin: 103 12:25:50 -4620.161732 0.3051 MDMin: 104 12:25:51 -4620.161952 0.2640 MDMin: 105 12:25:52 -4620.162101 0.2416 MDMin: 106 12:25:53 -4620.162282 0.2176 MDMin: 107 12:25:54 -4620.162790 0.1603 MDMin: 108 12:25:54 -4620.163484 0.1051 MDMin: 109 12:25:55 -4620.163867 0.0910 MDMin: 110 12:25:56 -4620.164184 0.0931 MDMin: 111 12:25:57 -4620.164919 0.0976 MDMin: 112 12:25:57 -4620.166072 0.1030 MDMin: 113 12:25:58 -4620.166835 0.1054 MDMin: 114 12:25:59 -4620.167326 0.1066 MDMin: 115 12:25:59 -4620.168222 0.1084 MDMin: 116 12:26:00 -4620.169341 0.8748 MDMin: 117 12:26:01 -4620.169782 0.5607 MDMin: 118 12:26:01 -4620.170647 0.2545 MDMin: 119 12:26:02 -4620.170960 0.2748 MDMin: 120 12:26:03 -4620.171215 0.2923 MDMin: 121 12:26:04 -4620.171821 0.3360 MDMin: 122 12:26:04 -4620.172704 0.4064 MDMin: 123 12:26:05 -4620.173301 0.4615 MDMin: 124 12:26:06 -4620.173680 0.4995 MDMin: 125 12:26:07 -4620.174134 0.5470 MDMin: 126 12:26:08 -4620.174922 0.6299 MDMin: 127 12:26:09 -4620.175730 0.7139 MDMin: 128 12:26:09 -4620.176310 0.7699 MDMin: 129 12:26:10 -4620.176831 0.8136 MDMin: 130 12:26:11 -4620.177640 0.8633 MDMin: 131 12:26:12 -4620.178602 0.8867 MDMin: 132 12:26:13 -4620.179350 0.8753 MDMin: 133 12:26:14 -4620.179965 0.8479 MDMin: 134 12:26:14 -4620.180841 0.7853 MDMin: 135 12:26:14 -4620.181914 0.6827 MDMin: 136 12:26:15 -4620.182709 0.6016 MDMin: 137 12:26:15 -4620.183317 0.5411 MDMin: 138 12:26:15 -4620.184362 0.4379 MDMin: 139 12:26:15 -4620.185620 0.3280 MDMin: 140 12:26:16 -4620.186370 0.2766 MDMin: 141 12:26:16 -4620.186884 0.2459 MDMin: 142 12:26:16 -4620.188162 0.1749 MDMin: 143 12:26:16 -4620.189921 0.1003 MDMin: 144 12:26:17 -4620.190750 0.1047 MDMin: 145 12:26:17 -4620.191218 0.1084 MDMin: 146 12:26:17 -4620.192096 0.1155 MDMin: 147 12:26:17 -4620.193394 0.1253 MDMin: 148 12:26:18 -4620.194182 0.1299 MDMin: 149 12:26:18 -4620.194628 0.1317 MDMin: 150 12:26:18 -4620.195169 0.1336 MDMin: 151 12:26:18 -4620.196097 0.1357 MDMin: 152 12:26:18 -4620.196842 0.1354 MDMin: 153 12:26:19 -4620.197273 0.1345 MDMin: 154 12:26:19 -4620.197621 0.1333 MDMin: 155 12:26:19 -4620.198388 0.1299 MDMin: 156 12:26:19 -4620.199265 0.1241 MDMin: 157 12:26:19 -4620.199695 0.1205 MDMin: 158 12:26:20 -4620.199977 0.1181 MDMin: 159 12:26:21 -4620.200545 0.1126 MDMin: 160 12:26:22 -4620.201315 0.1044 MDMin: 161 12:26:23 -4620.201739 0.0996 MDMin: 162 12:26:24 -4620.201990 0.0970 MDMin: 163 12:26:24 -4620.202440 0.0918 MDMin: 164 12:26:25 -4620.203100 0.0840 MDMin: 165 12:26:27 -4620.203498 0.0794 MDMin: 166 12:26:27 -4620.203733 0.0770 MDMin: 167 12:26:28 -4620.204069 0.0732 MDMin: 168 12:26:29 -4620.204603 0.0678 MDMin: 169 12:26:30 -4620.204988 0.0656 MDMin: 170 12:26:30 -4620.205221 0.0642 MDMin: 171 12:26:31 -4620.205462 0.0627 MDMin: 172 12:26:31 -4620.205907 0.0595 MDMin: 173 12:26:32 -4620.206323 0.0564 MDMin: 174 12:26:32 -4620.206564 0.0565 MDMin: 175 12:26:33 -4620.206738 0.0566 MDMin: 176 12:26:33 -4620.207143 0.0570 MDMin: 177 12:26:34 -4620.207673 0.0579 MDMin: 178 12:26:35 -4620.207944 0.0585 MDMin: 179 12:26:35 -4620.208106 0.0588 MDMin: 180 12:26:36 -4620.208388 0.0596 MDMin: 181 12:26:37 -4620.208811 0.0611 MDMin: 182 12:26:38 -4620.209087 0.0623 MDMin: 183 12:26:38 -4620.209253 0.0630 MDMin: 184 12:26:39 -4620.209445 0.0640 MDMin: 185 12:26:40 -4620.209781 0.0660 MDMin: 186 12:26:40 -4620.210075 0.0681 MDMin: 187 12:26:41 -4620.209609 0.3941 MDMin: 188 12:26:42 -4620.208622 0.3855 MDMin: 189 12:26:42 -4620.206542 0.2932 MDMin: 190 12:26:43 -4620.205053 0.2202 MDMin: 191 12:26:43 -4620.204417 0.1958 MDMin: 192 12:26:44 -4620.203821 0.1924 MDMin: 193 12:26:44 -4620.202141 0.2097 MDMin: 194 12:26:45 -4620.199696 0.2474 MDMin: 195 12:26:46 -4620.198431 0.2776 MDMin: 196 12:26:47 -4620.197840 0.2949 MDMin: 197 12:26:47 -4620.197165 0.3165 MDMin: 198 12:26:48 -4620.195762 0.3665 MDMin: 199 12:26:49 -4620.194261 0.4302 MDMin: 200 12:26:49 -4620.193445 0.4705 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4620.602514 Iterations: 17 Function evaluations: 34 Formation Energy: 4.6300002726275125 Migration Energy: 0.1377581655042377 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.14873617527200622, 4.630000272627967] [4, 0.14048054423346912, 4.630000272627058] [5, 0.1377581655042377, 4.6300002726275125] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.14873617527200622, 0.14048054423346912] Fitting Results: (array([0.13445616, 0.38556028]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.14048054423346912, 0.1377581655042377] Fitting Results: (array([0.1349019 , 0.35703328]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.14873617527200622, 0.14048054423346912, 0.1377581655042377] Fitting Results: (array([0.13464726, 0.37969554]), array([1.59530618e-08]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.630000272627967, 4.630000272627058] Fitting Results: (array([4.63000027e+00, 4.24712407e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.630000272627058, 4.6300002726275125] Fitting Results: (array([ 4.63000027e+00, -5.96326408e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.630000272627967, 4.630000272627058, 4.6300002726275125] Fitting Results: (array([4.63000027e+00, 2.15165145e-11]), array([2.0458466e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.13490189929651936, 0.0002546393422015736] Vacancy Formation Energy: [4.630000272627986, 9.050538096744276e-13] 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" 0.13490189929651936 "source-unit" "eV" "source-std-uncert-value" 0.0002546393422015736 } "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" [ "diamond" ] } "host-a" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-c" { "source-value" 5.429401934146881 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 4.630000272627986 "source-unit" "eV" "source-std-uncert-value" 9.050538096744276e-13 } "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" [ "diamond" ] } "host-a" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "host-c" { "source-value" 5.429401934146881 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.040002181023986 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429401934146881 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429401934146881 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]