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 Four_Body_Mistriotis_Flytzanis_Farantos_Si__MO_080526771943_000 diamond [5.4294019341499995] 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 22:51:48 -989.104589 2.5313 MDMin: 1 22:51:48 -989.689476 1.7747 MDMin: 2 22:51:48 -990.099111 0.4895 MDMin: 3 22:51:48 -990.165491 0.4311 MDMin: 4 22:51:48 -990.198720 0.2944 MDMin: 5 22:51:49 -990.212927 0.2512 MDMin: 6 22:51:49 -990.221573 0.2929 MDMin: 7 22:51:49 -990.228378 0.2580 MDMin: 8 22:51:49 -990.231453 0.1823 MDMin: 9 22:51:49 -990.234442 0.2020 MDMin: 10 22:51:50 -990.236514 0.2837 MDMin: 11 22:51:50 -990.237771 0.1635 MDMin: 12 22:51:50 -990.238612 0.1515 MDMin: 13 22:51:50 -990.239756 0.1478 MDMin: 14 22:51:51 -990.240720 0.1836 MDMin: 15 22:51:51 -990.241214 0.1419 MDMin: 16 22:51:51 -990.241553 0.1404 MDMin: 17 22:51:51 -990.242052 0.1389 MDMin: 18 22:51:51 -990.242563 0.1392 MDMin: 19 22:51:51 -990.242834 0.1745 MDMin: 20 22:51:52 -990.242998 0.2007 MDMin: 21 22:51:52 -990.243182 0.2349 MDMin: 22 22:51:52 -990.243410 0.2865 MDMin: 23 22:51:52 -990.243569 0.3324 MDMin: 24 22:51:52 -990.243666 0.3673 MDMin: 25 22:51:52 -990.243746 0.4010 MDMin: 26 22:51:52 -990.243842 0.4482 MDMin: 27 22:51:53 -990.243928 0.4997 MDMin: 28 22:51:53 -990.243987 0.5752 MDMin: 29 22:51:53 -990.244031 0.6475 MDMin: 30 22:51:53 -990.244074 0.7139 MDMin: 31 22:51:53 -990.244116 0.7607 MDMin: 32 22:51:54 -990.244149 0.7709 MDMin: 33 22:51:54 -990.244173 0.7552 MDMin: 34 22:51:54 -990.244195 0.7198 MDMin: 35 22:51:54 -990.244216 0.6610 MDMin: 36 22:51:54 -990.244234 0.5947 MDMin: 37 22:51:54 -990.244247 0.5369 MDMin: 38 22:51:55 -990.244258 0.4796 MDMin: 39 22:51:55 -990.244271 0.4114 MDMin: 40 22:51:55 -990.244281 0.3522 MDMin: 41 22:51:55 -990.244288 0.3111 MDMin: 42 22:51:55 -990.244294 0.2742 MDMin: 43 22:51:56 -990.244301 0.2281 MDMin: 44 22:51:56 -990.243819 0.1657 MDMin: 45 22:51:56 -990.243454 0.1519 MDMin: 46 22:51:56 -990.242950 0.1467 MDMin: 47 22:51:56 -990.242391 0.1458 MDMin: 48 22:51:57 -990.241981 0.1480 MDMin: 49 22:51:57 -990.241648 0.1513 MDMin: 50 22:51:57 -990.241187 0.1575 MDMin: 51 22:51:57 -990.240655 0.1668 MDMin: 52 22:51:57 -990.240249 0.2000 MDMin: 53 22:51:58 -990.239930 0.2393 MDMin: 54 22:51:58 -990.239575 0.2842 MDMin: 55 22:51:58 -990.239157 0.3370 MDMin: 56 22:51:58 -990.238791 0.3821 MDMin: 57 22:51:58 -990.238505 0.4165 MDMin: 58 22:51:59 -990.238231 0.4482 MDMin: 59 22:51:59 -990.237917 0.4838 MDMin: 60 22:51:59 -990.237615 0.5184 MDMin: 61 22:51:59 -990.237371 0.5481 MDMin: 62 22:51:59 -990.237152 0.5760 MDMin: 63 22:52:00 -990.236911 0.6066 MDMin: 64 22:52:00 -990.236671 0.6351 MDMin: 65 22:52:00 -990.236470 0.6541 MDMin: 66 22:52:00 -990.236297 0.6626 MDMin: 67 22:52:00 -990.236122 0.6588 MDMin: 68 22:52:00 -990.235947 0.6384 MDMin: 69 22:52:01 -990.235796 0.7012 MDMin: 70 22:52:01 -990.235669 0.7386 MDMin: 71 22:52:01 -990.235552 0.7422 MDMin: 72 22:52:01 -990.235438 0.6990 MDMin: 73 22:52:01 -990.235341 0.6188 MDMin: 74 22:52:01 -990.235263 0.5298 MDMin: 75 22:52:01 -990.235189 0.4363 MDMin: 76 22:52:01 -990.235114 0.3397 MDMin: 77 22:52:02 -990.235052 0.2663 MDMin: 78 22:52:02 -990.235004 0.2169 MDMin: 79 22:52:02 -990.234958 0.1742 MDMin: 80 22:52:02 -990.234911 0.1412 MDMin: 81 22:52:02 -990.234877 0.1398 MDMin: 82 22:52:03 -990.234855 0.1380 MDMin: 83 22:52:03 -990.234835 0.1354 MDMin: 84 22:52:03 -990.234819 0.1315 MDMin: 85 22:52:03 -990.234811 0.1273 MDMin: 86 22:52:03 -990.234810 0.1235 MDMin: 87 22:52:03 -990.234814 0.1192 MDMin: 88 22:52:04 -990.234825 0.1134 MDMin: 89 22:52:04 -990.234843 0.1079 MDMin: 90 22:52:04 -990.234861 0.1035 MDMin: 91 22:52:04 -990.234884 0.0990 MDMin: 92 22:52:04 -990.234850 0.3129 MDMin: 93 22:52:05 -990.234719 0.3390 MDMin: 94 22:52:05 -990.234522 0.3757 MDMin: 95 22:52:05 -990.234397 0.3963 MDMin: 96 22:52:05 -990.234332 0.4062 MDMin: 97 22:52:06 -990.234273 0.4142 MDMin: 98 22:52:06 -990.234196 0.4209 MDMin: 99 22:52:06 -990.234168 0.4147 MDMin: 100 22:52:07 -990.234177 0.4049 MDMin: 101 22:52:07 -990.234197 0.3948 MDMin: 102 22:52:07 -990.234285 0.3631 MDMin: 103 22:52:08 -990.234501 0.3070 MDMin: 104 22:52:08 -990.234664 0.2758 MDMin: 105 22:52:08 -990.234793 0.2549 MDMin: 106 22:52:08 -990.235060 0.2174 MDMin: 107 22:52:09 -990.235585 0.1587 MDMin: 108 22:52:09 -990.236013 0.1328 MDMin: 109 22:52:09 -990.236299 0.1338 MDMin: 110 22:52:10 -990.236779 0.1352 MDMin: 111 22:52:10 -990.237679 0.1376 MDMin: 112 22:52:10 -990.238472 0.1393 MDMin: 113 22:52:10 -990.239003 0.1401 MDMin: 114 22:52:11 -990.239581 0.1407 MDMin: 115 22:52:11 -990.240743 0.1415 MDMin: 116 22:52:11 -990.242028 0.1414 MDMin: 117 22:52:11 -990.242825 0.8710 MDMin: 118 22:52:12 -990.243488 0.5899 MDMin: 119 22:52:12 -990.244767 0.2542 MDMin: 120 22:52:12 -990.245284 0.2727 MDMin: 121 22:52:12 -990.245720 0.2894 MDMin: 122 22:52:13 -990.246759 0.3307 MDMin: 123 22:52:13 -990.248270 0.3977 MDMin: 124 22:52:13 -990.249259 0.4494 MDMin: 125 22:52:13 -990.249884 0.4856 MDMin: 126 22:52:14 -990.250663 0.5329 MDMin: 127 22:52:14 -990.251955 0.6137 MDMin: 128 22:52:14 -990.253210 0.6946 MDMin: 129 22:52:14 -990.254096 0.7508 MDMin: 130 22:52:15 -990.254893 0.7970 MDMin: 131 22:52:15 -990.256068 0.8504 MDMin: 132 22:52:15 -990.257411 0.8820 MDMin: 133 22:52:16 -990.258456 0.8794 MDMin: 134 22:52:16 -990.259321 0.8582 MDMin: 135 22:52:16 -990.260475 0.8057 MDMin: 136 22:52:16 -990.261864 0.7143 MDMin: 137 22:52:17 -990.262951 0.6329 MDMin: 138 22:52:17 -990.263813 0.5679 MDMin: 139 22:52:17 -990.265115 0.4708 MDMin: 140 22:52:18 -990.266707 0.3640 MDMin: 141 22:52:18 -990.267813 0.3041 MDMin: 142 22:52:18 -990.268663 0.2648 MDMin: 143 22:52:18 -990.270290 0.1981 MDMin: 144 22:52:19 -990.272324 0.1344 MDMin: 145 22:52:19 -990.273570 0.1071 MDMin: 146 22:52:19 -990.274424 0.1072 MDMin: 147 22:52:19 -990.276256 0.1165 MDMin: 148 22:52:20 -990.278783 0.1272 MDMin: 149 22:52:20 -990.280304 0.1316 MDMin: 150 22:52:20 -990.281224 0.1336 MDMin: 151 22:52:20 -990.283014 0.1365 MDMin: 152 22:52:21 -990.285680 0.1382 MDMin: 153 22:52:21 -990.287417 0.1372 MDMin: 154 22:52:21 -990.288458 0.1361 MDMin: 155 22:52:22 -990.290173 0.1337 MDMin: 156 22:52:22 -990.292853 0.1288 MDMin: 157 22:52:22 -990.294818 0.1244 MDMin: 158 22:52:22 -990.296036 0.1215 MDMin: 159 22:52:23 -990.297653 0.1175 MDMin: 160 22:52:23 -990.300328 0.1108 MDMin: 161 22:52:23 -990.302624 0.1050 MDMin: 162 22:52:24 -990.304090 0.1015 MDMin: 163 22:52:24 -990.305601 0.0979 MDMin: 164 22:52:24 -990.308335 0.0915 MDMin: 165 22:52:24 -990.310618 0.2172 MDMin: 166 22:52:25 -990.309168 0.2445 MDMin: 167 22:52:25 -990.307443 0.2790 MDMin: 168 22:52:25 -990.305580 0.3198 MDMin: 169 22:52:25 -990.303899 0.3617 MDMin: 170 22:52:26 -990.302357 0.4037 MDMin: 171 22:52:26 -990.300711 0.4517 MDMin: 172 22:52:26 -990.298980 0.5025 MDMin: 173 22:52:26 -990.297395 0.5466 MDMin: 174 22:52:26 -990.295964 0.5800 MDMin: 175 22:52:27 -990.294498 0.6032 MDMin: 176 22:52:27 -990.292962 0.6105 MDMin: 177 22:52:27 -990.291541 0.5986 MDMin: 178 22:52:28 -990.290273 0.5718 MDMin: 179 22:52:28 -990.288978 0.5301 MDMin: 180 22:52:28 -990.287604 0.4734 MDMin: 181 22:52:28 -990.286348 0.4145 MDMin: 182 22:52:29 -990.285239 0.3604 MDMin: 183 22:52:29 -990.284052 0.3029 MDMin: 184 22:52:29 -990.282769 0.2439 MDMin: 185 22:52:30 -990.281648 0.1971 MDMin: 186 22:52:30 -990.280663 0.1600 MDMin: 187 22:52:30 -990.279526 0.1214 MDMin: 188 22:52:30 -990.278304 0.0918 MDMin: 189 22:52:31 -990.277299 0.0875 MDMin: 190 22:52:31 -990.276411 0.0846 MDMin: 191 22:52:31 -990.275325 0.0818 MDMin: 192 22:52:31 -990.274173 0.0798 MDMin: 193 22:52:31 -990.273262 0.0789 MDMin: 194 22:52:32 -990.272458 0.0784 MDMin: 195 22:52:32 -990.271456 0.0780 MDMin: 196 22:52:32 -990.270392 0.0777 MDMin: 197 22:52:32 -990.269556 0.0774 MDMin: 198 22:52:33 -990.268832 0.0771 MDMin: 199 22:52:33 -990.267937 0.0763 [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: 4.63000027263 Migration Energy: 0.148736175291 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:52:36 -2359.584669 2.5313 MDMin: 1 22:52:37 -2360.169557 1.7747 MDMin: 2 22:52:37 -2360.579192 0.4895 MDMin: 3 22:52:37 -2360.645575 0.4311 MDMin: 4 22:52:38 -2360.678929 0.2944 MDMin: 5 22:52:38 -2360.693488 0.2504 MDMin: 6 22:52:38 -2360.702145 0.3147 MDMin: 7 22:52:39 -2360.709791 0.2856 MDMin: 8 22:52:39 -2360.713375 0.1811 MDMin: 9 22:52:39 -2360.716607 0.2163 MDMin: 10 22:52:40 -2360.718985 0.2882 MDMin: 11 22:52:40 -2360.720453 0.1779 MDMin: 12 22:52:40 -2360.721458 0.1526 MDMin: 13 22:52:41 -2360.722802 0.1891 MDMin: 14 22:52:41 -2360.723936 0.1466 MDMin: 15 22:52:41 -2360.724594 0.1433 MDMin: 16 22:52:41 -2360.725080 0.1716 MDMin: 17 22:52:42 -2360.725680 0.1392 MDMin: 18 22:52:42 -2360.726259 0.1362 MDMin: 19 22:52:42 -2360.726710 0.1359 MDMin: 20 22:52:43 -2360.727015 0.1360 MDMin: 21 22:52:43 -2360.727280 0.1361 MDMin: 22 22:52:43 -2360.727600 0.1363 MDMin: 23 22:52:44 -2360.727885 0.1718 MDMin: 24 22:52:44 -2360.728081 0.2005 MDMin: 25 22:52:44 -2360.728237 0.2262 MDMin: 26 22:52:45 -2360.728411 0.2578 MDMin: 27 22:52:45 -2360.728585 0.2936 MDMin: 28 22:52:45 -2360.728718 0.3253 MDMin: 29 22:52:46 -2360.728822 0.3762 MDMin: 30 22:52:46 -2360.728923 0.4709 MDMin: 31 22:52:46 -2360.729027 0.5847 MDMin: 32 22:52:47 -2360.729117 0.6895 MDMin: 33 22:52:47 -2360.729188 0.7659 MDMin: 34 22:52:47 -2360.729252 0.8137 MDMin: 35 22:52:48 -2360.729314 0.8285 MDMin: 36 22:52:48 -2360.729371 0.8044 MDMin: 37 22:52:48 -2360.729419 0.7549 MDMin: 38 22:52:49 -2360.729460 0.6926 MDMin: 39 22:52:49 -2360.729500 0.6172 MDMin: 40 22:52:49 -2360.729539 0.5936 MDMin: 41 22:52:50 -2360.729571 0.5648 MDMin: 42 22:52:50 -2360.729599 0.5300 MDMin: 43 22:52:50 -2360.729627 0.4851 MDMin: 44 22:52:51 -2360.729447 0.4166 MDMin: 45 22:52:51 -2360.729017 0.3603 MDMin: 46 22:52:51 -2360.728522 0.3014 MDMin: 47 22:52:52 -2360.728030 0.2503 MDMin: 48 22:52:52 -2360.727623 0.2142 MDMin: 49 22:52:52 -2360.727240 0.1843 MDMin: 50 22:52:53 -2360.726781 0.1625 MDMin: 51 22:52:53 -2360.726319 0.1707 MDMin: 52 22:52:53 -2360.725940 0.1841 MDMin: 53 22:52:54 -2360.725598 0.2251 MDMin: 54 22:52:54 -2360.725215 0.2722 MDMin: 55 22:52:54 -2360.724821 0.3209 MDMin: 56 22:52:55 -2360.724485 0.3616 MDMin: 57 22:52:55 -2360.724196 0.3954 MDMin: 58 22:52:55 -2360.723901 0.4287 MDMin: 59 22:52:56 -2360.723591 0.4630 MDMin: 60 22:52:56 -2360.723311 0.4946 MDMin: 61 22:52:56 -2360.723071 0.5236 MDMin: 62 22:52:57 -2360.722836 0.5537 MDMin: 63 22:52:57 -2360.722590 0.5862 MDMin: 64 22:52:58 -2360.722361 0.6163 MDMin: 65 22:52:58 -2360.722162 0.6395 MDMin: 66 22:52:58 -2360.721978 0.6547 MDMin: 67 22:52:59 -2360.721793 0.6589 MDMin: 68 22:52:59 -2360.721617 0.6474 MDMin: 69 22:53:00 -2360.721465 0.7107 MDMin: 70 22:53:00 -2360.721329 0.7525 MDMin: 71 22:53:00 -2360.721200 0.7588 MDMin: 72 22:53:01 -2360.721080 0.7185 MDMin: 73 22:53:01 -2360.720977 0.6426 MDMin: 74 22:53:01 -2360.720888 0.5522 MDMin: 75 22:53:02 -2360.720801 0.4537 MDMin: 76 22:53:02 -2360.720716 0.3590 MDMin: 77 22:53:03 -2360.720644 0.2864 MDMin: 78 22:53:03 -2360.720581 0.2320 MDMin: 79 22:53:03 -2360.720516 0.1847 MDMin: 80 22:53:04 -2360.720455 0.1473 MDMin: 81 22:53:04 -2360.720406 0.1378 MDMin: 82 22:53:05 -2360.720365 0.1388 MDMin: 83 22:53:05 -2360.720325 0.1391 MDMin: 84 22:53:05 -2360.720287 0.1382 MDMin: 85 22:53:06 -2360.720260 0.1366 MDMin: 86 22:53:06 -2360.720240 0.1344 MDMin: 87 22:53:06 -2360.720222 0.1313 MDMin: 88 22:53:07 -2360.720207 0.1271 MDMin: 89 22:53:07 -2360.720200 0.1229 MDMin: 90 22:53:08 -2360.720198 0.1188 MDMin: 91 22:53:08 -2360.720200 0.1139 MDMin: 92 22:53:09 -2360.720207 0.1081 MDMin: 93 22:53:09 -2360.720173 0.3070 MDMin: 94 22:53:10 -2360.720061 0.3306 MDMin: 95 22:53:10 -2360.719887 0.3661 MDMin: 96 22:53:11 -2360.719765 0.3893 MDMin: 97 22:53:11 -2360.719701 0.4012 MDMin: 98 22:53:11 -2360.719648 0.4103 MDMin: 99 22:53:12 -2360.719577 0.4210 MDMin: 100 22:53:12 -2360.719550 0.4195 MDMin: 101 22:53:13 -2360.719560 0.4118 MDMin: 102 22:53:13 -2360.719580 0.4034 MDMin: 103 22:53:13 -2360.719661 0.3771 MDMin: 104 22:53:14 -2360.719857 0.3274 MDMin: 105 22:53:14 -2360.720011 0.2972 MDMin: 106 22:53:15 -2360.720131 0.2767 MDMin: 107 22:53:15 -2360.720381 0.2392 MDMin: 108 22:53:15 -2360.720871 0.1799 MDMin: 109 22:53:16 -2360.721262 0.1456 MDMin: 110 22:53:16 -2360.721521 0.1271 MDMin: 111 22:53:17 -2360.722004 0.1036 MDMin: 112 22:53:17 -2360.722618 0.8194 MDMin: 113 22:53:17 -2360.722873 0.5330 MDMin: 114 22:53:18 -2360.723377 0.1770 MDMin: 115 22:53:18 -2360.723579 0.1897 MDMin: 116 22:53:18 -2360.723751 0.2009 MDMin: 117 22:53:19 -2360.724139 0.2267 MDMin: 118 22:53:19 -2360.724704 0.2673 MDMin: 119 22:53:20 -2360.725062 0.2969 MDMin: 120 22:53:20 -2360.725290 0.3177 MDMin: 121 22:53:20 -2360.725626 0.3502 MDMin: 122 22:53:21 -2360.726156 0.4058 MDMin: 123 22:53:21 -2360.726611 0.4607 MDMin: 124 22:53:21 -2360.726927 0.5035 MDMin: 125 22:53:22 -2360.727240 0.5487 MDMin: 126 22:53:22 -2360.727713 0.6195 MDMin: 127 22:53:23 -2360.728221 0.6978 MDMin: 128 22:53:23 -2360.728612 0.7570 MDMin: 129 22:53:23 -2360.728951 0.8037 MDMin: 130 22:53:24 -2360.729382 0.8506 MDMin: 131 22:53:24 -2360.729881 0.8794 MDMin: 132 22:53:24 -2360.730301 0.8768 MDMin: 133 22:53:25 -2360.730655 0.8537 MDMin: 134 22:53:25 -2360.731064 0.8047 MDMin: 135 22:53:25 -2360.731547 0.7222 MDMin: 136 22:53:26 -2360.731962 0.6395 MDMin: 137 22:53:26 -2360.732301 0.5704 MDMin: 138 22:53:26 -2360.732715 0.4861 MDMin: 139 22:53:27 -2360.733219 0.3902 MDMin: 140 22:53:27 -2360.733624 0.3247 MDMin: 141 22:53:28 -2360.733946 0.2801 MDMin: 142 22:53:28 -2360.734397 0.2240 MDMin: 143 22:53:28 -2360.734943 0.1679 MDMin: 144 22:53:28 -2360.735346 0.1361 MDMin: 145 22:53:29 -2360.735657 0.1208 MDMin: 146 22:53:29 -2360.736127 0.1247 MDMin: 147 22:53:30 -2360.736700 0.1282 MDMin: 148 22:53:30 -2360.737105 0.1296 MDMin: 149 22:53:30 -2360.737405 0.1301 MDMin: 150 22:53:31 -2360.737870 0.1303 MDMin: 151 22:53:31 -2360.738458 0.1292 MDMin: 152 22:53:31 -2360.738864 0.1276 MDMin: 153 22:53:32 -2360.739150 0.1261 MDMin: 154 22:53:32 -2360.739607 0.1233 MDMin: 155 22:53:33 -2360.740207 0.1188 MDMin: 156 22:53:33 -2360.740613 0.1176 MDMin: 157 22:53:34 -2360.740888 0.1215 MDMin: 158 22:53:34 -2360.741329 0.1087 MDMin: 159 22:53:34 -2360.741918 0.1028 MDMin: 160 22:53:35 -2360.742320 0.0986 MDMin: 161 22:53:35 -2360.742588 0.0959 MDMin: 162 22:53:35 -2360.743008 0.0915 MDMin: 163 22:53:36 -2360.743590 0.0854 MDMin: 164 22:53:36 -2360.743995 0.0813 MDMin: 165 22:53:36 -2360.744261 0.0787 MDMin: 166 22:53:37 -2360.744641 0.0749 MDMin: 167 22:53:37 -2360.745193 0.0696 MDMin: 168 22:53:37 -2360.745604 0.0658 MDMin: 169 22:53:38 -2360.745874 0.0634 MDMin: 170 22:53:38 -2360.746205 0.0606 MDMin: 171 22:53:38 -2360.746717 0.0562 MDMin: 172 22:53:39 -2360.747144 0.0532 MDMin: 173 22:53:39 -2360.747423 0.0522 MDMin: 174 22:53:39 -2360.747704 0.0511 MDMin: 175 22:53:39 -2360.748180 0.0490 MDMin: 176 22:53:40 -2360.748644 0.0477 MDMin: 177 22:53:40 -2360.748936 0.0475 MDMin: 178 22:53:40 -2360.749170 0.0472 MDMin: 179 22:53:41 -2360.749625 0.0468 MDMin: 180 22:53:41 -2360.750155 0.0462 MDMin: 181 22:53:41 -2360.750464 0.0459 MDMin: 182 22:53:42 -2360.750666 0.0457 MDMin: 183 22:53:42 -2360.751102 0.0452 MDMin: 184 22:53:42 -2360.751697 0.0444 MDMin: 185 22:53:43 -2360.752031 0.0440 MDMin: 186 22:53:43 -2360.752223 0.0438 MDMin: 187 22:53:43 -2360.752589 0.0433 MDMin: 188 22:53:44 -2360.753134 0.0425 MDMin: 189 22:53:44 -2360.753478 0.0421 MDMin: 190 22:53:44 -2360.753678 0.0418 MDMin: 191 22:53:45 -2360.753950 0.0414 MDMin: 192 22:53:45 -2360.754405 0.0407 MDMin: 193 22:53:46 -2360.754770 0.0401 MDMin: 194 22:53:46 -2360.754988 0.0398 MDMin: 195 22:53:46 -2360.755190 0.0395 MDMin: 196 22:53:46 -2360.755593 0.0388 MDMin: 197 22:53:47 -2360.755191 0.1653 MDMin: 198 22:53:47 -2360.754377 0.1490 MDMin: 199 22:53:48 -2360.753168 0.1269 [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: 4.63000027263 Migration Energy: 0.140480544258 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:53:51 -4619.024802 2.5313 MDMin: 1 22:53:52 -4619.609690 1.7747 MDMin: 2 22:53:52 -4620.019325 0.4895 MDMin: 3 22:53:53 -4620.085708 0.4311 MDMin: 4 22:53:53 -4620.119062 0.2944 MDMin: 5 22:53:54 -4620.133624 0.2504 MDMin: 6 22:53:54 -4620.142313 0.3149 MDMin: 7 22:53:55 -4620.149970 0.2874 MDMin: 8 22:53:56 -4620.153599 0.1810 MDMin: 9 22:53:56 -4620.156856 0.2203 MDMin: 10 22:53:57 -4620.159277 0.2892 MDMin: 11 22:53:57 -4620.160801 0.1803 MDMin: 12 22:53:58 -4620.161861 0.1526 MDMin: 13 22:53:58 -4620.163248 0.1891 MDMin: 14 22:53:59 -4620.164455 0.1477 MDMin: 15 22:54:00 -4620.165160 0.1716 MDMin: 16 22:54:00 -4620.165663 0.1421 MDMin: 17 22:54:01 -4620.166366 0.1390 MDMin: 18 22:54:01 -4620.167162 0.1383 MDMin: 19 22:54:02 -4620.167617 0.1387 MDMin: 20 22:54:03 -4620.167898 0.1390 MDMin: 21 22:54:03 -4620.168231 0.1390 MDMin: 22 22:54:04 -4620.168673 0.1829 MDMin: 23 22:54:04 -4620.168988 0.2203 MDMin: 24 22:54:05 -4620.169187 0.2471 MDMin: 25 22:54:06 -4620.169363 0.2729 MDMin: 26 22:54:06 -4620.169602 0.3110 MDMin: 27 22:54:07 -4620.169822 0.3513 MDMin: 28 22:54:07 -4620.169973 0.4301 MDMin: 29 22:54:08 -4620.170093 0.5150 MDMin: 30 22:54:08 -4620.170227 0.6190 MDMin: 31 22:54:09 -4620.170368 0.7260 MDMin: 32 22:54:10 -4620.170479 0.7930 MDMin: 33 22:54:11 -4620.170566 0.8204 MDMin: 34 22:54:12 -4620.170650 0.8174 MDMin: 35 22:54:12 -4620.170740 0.7775 MDMin: 36 22:54:13 -4620.170818 0.7129 MDMin: 37 22:54:14 -4620.170880 0.6475 MDMin: 38 22:54:15 -4620.170937 0.6112 MDMin: 39 22:54:16 -4620.171002 0.5841 MDMin: 40 22:54:16 -4620.171060 0.5455 MDMin: 41 22:54:17 -4620.171104 0.5077 MDMin: 42 22:54:18 -4620.171145 0.4675 MDMin: 43 22:54:18 -4620.170739 0.3984 MDMin: 44 22:54:19 -4620.170230 0.3355 MDMin: 45 22:54:20 -4620.169742 0.2819 MDMin: 46 22:54:20 -4620.169322 0.2412 MDMin: 47 22:54:21 -4620.168906 0.2053 MDMin: 48 22:54:22 -4620.168435 0.1692 MDMin: 49 22:54:22 -4620.167985 0.1662 MDMin: 50 22:54:23 -4620.167604 0.1737 MDMin: 51 22:54:23 -4620.167236 0.1892 MDMin: 52 22:54:24 -4620.166831 0.2393 MDMin: 53 22:54:25 -4620.166437 0.2901 MDMin: 54 22:54:25 -4620.166099 0.3339 MDMin: 55 22:54:26 -4620.165793 0.3725 MDMin: 56 22:54:27 -4620.165479 0.4107 MDMin: 57 22:54:27 -4620.165164 0.4473 MDMin: 58 22:54:28 -4620.164886 0.4794 MDMin: 59 22:54:29 -4620.164640 0.5088 MDMin: 60 22:54:30 -4620.164394 0.5395 MDMin: 61 22:54:31 -4620.164145 0.5723 MDMin: 62 22:54:31 -4620.163917 0.6035 MDMin: 63 22:54:32 -4620.163718 0.6302 MDMin: 64 22:54:32 -4620.163527 0.6518 MDMin: 65 22:54:33 -4620.163338 0.6645 MDMin: 66 22:54:34 -4620.163163 0.6634 MDMin: 67 22:54:35 -4620.163011 0.6501 MDMin: 68 22:54:35 -4620.162873 0.7153 MDMin: 69 22:54:36 -4620.162742 0.7584 MDMin: 70 22:54:37 -4620.162623 0.7603 MDMin: 71 22:54:37 -4620.162523 0.7165 MDMin: 72 22:54:38 -4620.162437 0.6398 MDMin: 73 22:54:38 -4620.162356 0.5419 MDMin: 74 22:54:39 -4620.162280 0.4398 MDMin: 75 22:54:40 -4620.162217 0.3541 MDMin: 76 22:54:40 -4620.162161 0.2853 MDMin: 77 22:54:41 -4620.162108 0.2254 MDMin: 78 22:54:42 -4620.162060 0.1785 MDMin: 79 22:54:42 -4620.162022 0.1470 MDMin: 80 22:54:43 -4620.161992 0.1263 MDMin: 81 22:54:44 -4620.161965 0.1317 MDMin: 82 22:54:44 -4620.161945 0.1365 MDMin: 83 22:54:45 -4620.161932 0.1398 MDMin: 84 22:54:45 -4620.161926 0.1419 MDMin: 85 22:54:46 -4620.161925 0.1432 MDMin: 86 22:54:46 -4620.161930 0.1432 MDMin: 87 22:54:47 -4620.161941 0.1419 MDMin: 88 22:54:47 -4620.161955 0.1398 MDMin: 89 22:54:48 -4620.161976 0.1366 MDMin: 90 22:54:49 -4620.162004 0.1320 MDMin: 91 22:54:49 -4620.162035 0.1271 MDMin: 92 22:54:50 -4620.162006 0.3542 MDMin: 93 22:54:50 -4620.161880 0.3626 MDMin: 94 22:54:51 -4620.161678 0.3796 MDMin: 95 22:54:52 -4620.161555 0.4014 MDMin: 96 22:54:53 -4620.161499 0.4108 MDMin: 97 22:54:53 -4620.161455 0.4174 MDMin: 98 22:54:54 -4620.161378 0.4254 MDMin: 99 22:54:54 -4620.161365 0.4116 MDMin: 100 22:54:55 -4620.161400 0.3950 MDMin: 101 22:54:56 -4620.161438 0.3818 MDMin: 102 22:54:56 -4620.161518 0.3575 MDMin: 103 22:54:57 -4620.161732 0.3051 MDMin: 104 22:54:58 -4620.161952 0.2640 MDMin: 105 22:54:58 -4620.162101 0.2416 MDMin: 106 22:54:59 -4620.162282 0.2176 MDMin: 107 22:55:00 -4620.162790 0.1603 MDMin: 108 22:55:01 -4620.163484 0.1051 MDMin: 109 22:55:01 -4620.163867 0.0910 MDMin: 110 22:55:02 -4620.164184 0.0931 MDMin: 111 22:55:03 -4620.164919 0.0976 MDMin: 112 22:55:03 -4620.166072 0.1030 MDMin: 113 22:55:04 -4620.166835 0.1054 MDMin: 114 22:55:05 -4620.167326 0.1066 MDMin: 115 22:55:05 -4620.168222 0.1084 MDMin: 116 22:55:06 -4620.169341 0.8748 MDMin: 117 22:55:06 -4620.169782 0.5607 MDMin: 118 22:55:07 -4620.170647 0.2545 MDMin: 119 22:55:07 -4620.170960 0.2748 MDMin: 120 22:55:08 -4620.171215 0.2923 MDMin: 121 22:55:08 -4620.171821 0.3360 MDMin: 122 22:55:09 -4620.172704 0.4064 MDMin: 123 22:55:09 -4620.173301 0.4615 MDMin: 124 22:55:10 -4620.173680 0.4995 MDMin: 125 22:55:10 -4620.174134 0.5470 MDMin: 126 22:55:11 -4620.174922 0.6299 MDMin: 127 22:55:11 -4620.175730 0.7139 MDMin: 128 22:55:12 -4620.176310 0.7699 MDMin: 129 22:55:13 -4620.176831 0.8136 MDMin: 130 22:55:14 -4620.177640 0.8633 MDMin: 131 22:55:14 -4620.178602 0.8867 MDMin: 132 22:55:15 -4620.179350 0.8753 MDMin: 133 22:55:15 -4620.179965 0.8479 MDMin: 134 22:55:16 -4620.180841 0.7853 MDMin: 135 22:55:16 -4620.181914 0.6827 MDMin: 136 22:55:17 -4620.182709 0.6016 MDMin: 137 22:55:17 -4620.183317 0.5411 MDMin: 138 22:55:18 -4620.184362 0.4379 MDMin: 139 22:55:19 -4620.185620 0.3280 MDMin: 140 22:55:19 -4620.186370 0.2766 MDMin: 141 22:55:20 -4620.186884 0.2459 MDMin: 142 22:55:21 -4620.188162 0.1749 MDMin: 143 22:55:21 -4620.189921 0.1003 MDMin: 144 22:55:22 -4620.190750 0.1047 MDMin: 145 22:55:22 -4620.191218 0.1084 MDMin: 146 22:55:23 -4620.192096 0.1155 MDMin: 147 22:55:24 -4620.193394 0.1253 MDMin: 148 22:55:24 -4620.194182 0.1299 MDMin: 149 22:55:25 -4620.194628 0.1317 MDMin: 150 22:55:26 -4620.195169 0.1336 MDMin: 151 22:55:26 -4620.196097 0.1357 MDMin: 152 22:55:27 -4620.196842 0.1354 MDMin: 153 22:55:27 -4620.197273 0.1345 MDMin: 154 22:55:28 -4620.197621 0.1333 MDMin: 155 22:55:28 -4620.198388 0.1299 MDMin: 156 22:55:29 -4620.199265 0.1241 MDMin: 157 22:55:29 -4620.199695 0.1205 MDMin: 158 22:55:30 -4620.199977 0.1181 MDMin: 159 22:55:31 -4620.200545 0.1126 MDMin: 160 22:55:31 -4620.201315 0.1044 MDMin: 161 22:55:32 -4620.201739 0.0996 MDMin: 162 22:55:32 -4620.201990 0.0970 MDMin: 163 22:55:33 -4620.202440 0.0918 MDMin: 164 22:55:33 -4620.203100 0.0840 MDMin: 165 22:55:34 -4620.203498 0.0794 MDMin: 166 22:55:35 -4620.203733 0.0770 MDMin: 167 22:55:35 -4620.204069 0.0732 MDMin: 168 22:55:36 -4620.204603 0.0678 MDMin: 169 22:55:36 -4620.204988 0.0656 MDMin: 170 22:55:37 -4620.205221 0.0642 MDMin: 171 22:55:38 -4620.205462 0.0627 MDMin: 172 22:55:38 -4620.205907 0.0595 MDMin: 173 22:55:39 -4620.206323 0.0564 MDMin: 174 22:55:39 -4620.206564 0.0565 MDMin: 175 22:55:40 -4620.206738 0.0566 MDMin: 176 22:55:40 -4620.207143 0.0570 MDMin: 177 22:55:41 -4620.207673 0.0579 MDMin: 178 22:55:41 -4620.207944 0.0585 MDMin: 179 22:55:42 -4620.208106 0.0588 MDMin: 180 22:55:42 -4620.208388 0.0596 MDMin: 181 22:55:43 -4620.208811 0.0611 MDMin: 182 22:55:44 -4620.209087 0.0623 MDMin: 183 22:55:44 -4620.209253 0.0630 MDMin: 184 22:55:45 -4620.209445 0.0640 MDMin: 185 22:55:45 -4620.209781 0.0660 MDMin: 186 22:55:46 -4620.210075 0.0681 MDMin: 187 22:55:47 -4620.209609 0.3941 MDMin: 188 22:55:47 -4620.208622 0.3855 MDMin: 189 22:55:48 -4620.206542 0.2932 MDMin: 190 22:55:48 -4620.205053 0.2202 MDMin: 191 22:55:49 -4620.204417 0.1958 MDMin: 192 22:55:50 -4620.203821 0.1924 MDMin: 193 22:55:50 -4620.202141 0.2097 MDMin: 194 22:55:51 -4620.199696 0.2474 MDMin: 195 22:55:52 -4620.198431 0.2776 MDMin: 196 22:55:52 -4620.197840 0.2949 MDMin: 197 22:55:53 -4620.197165 0.3165 MDMin: 198 22:55:54 -4620.195762 0.3665 MDMin: 199 22:55:54 -4620.194261 0.4302 [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: 4.63000027263 Migration Energy: 0.137758165542 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.1487361752912193, 4.630000272627967] [4, 0.14048054425802547, 4.630000272627058] [5, 0.13775816554243647, 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: [0.1487361752912193, 0.14048054425802547] 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: [0.14048054425802547, 0.13775816554243647] Fitting Results: (array([0.1349019 , 0.35703327]), 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: [0.1487361752912193, 0.14048054425802547, 0.13775816554243647] Fitting Results: (array([0.13464726, 0.37969554]), array([1.59530635e-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: [0.13490189934903157, 0.0002546393559447191] 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" 0.13490189934903157 "source-unit" "eV" "source-std-uncert-value" 0.0002546393559447191 } "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" 5.4294019341499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4294019341499995 "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" 5.4294019341499995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4294019341499995 "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" 5.4294019341499995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4294019341499995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4294019341499995 "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" ] } } ]