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: O Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 sc [2.312518194317818] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:24:57 -857.534882 4.7240 MDMin: 1 13:25:01 -859.622404 1.7058 MDMin: 2 13:25:06 -861.599151 1.5051 MDMin: 3 13:25:10 -861.797506 3.1706 MDMin: 4 13:25:15 -860.285868 6.0411 MDMin: 5 13:25:20 -860.419531 7.8749 MDMin: 6 13:25:25 -862.274896 2.8434 MDMin: 7 13:25:29 -862.932272 1.3352 MDMin: 8 13:25:33 -863.644817 2.6260 MDMin: 9 13:25:37 -863.842565 5.2999 MDMin: 10 13:25:41 -862.740790 5.6553 MDMin: 11 13:25:45 -864.490136 2.3449 MDMin: 12 13:25:48 -864.689954 1.3129 MDMin: 13 13:25:52 -864.999764 2.2345 MDMin: 14 13:25:56 -864.770241 4.1246 MDMin: 15 13:25:59 -864.549219 5.3082 MDMin: 16 13:26:01 -864.493897 4.1696 MDMin: 17 13:26:04 -865.604467 1.7862 MDMin: 18 13:26:06 -865.906715 1.3496 MDMin: 19 13:26:09 -865.848478 3.1825 MDMin: 20 13:26:12 -864.608135 5.4993 MDMin: 21 13:26:15 -864.191387 7.7042 MDMin: 22 13:26:17 -864.523762 4.8475 MDMin: 23 13:26:19 -866.416701 2.4002 MDMin: 24 13:26:23 -866.875915 1.5873 MDMin: 25 13:26:25 -866.444488 4.7358 MDMin: 26 13:26:27 -863.781866 8.2296 MDMin: 27 13:26:29 -862.738317 11.3015 MDMin: 28 13:26:31 -864.202833 5.2278 MDMin: 29 13:26:33 -866.590570 1.8030 MDMin: 30 13:26:34 -867.770007 3.2044 MDMin: 31 13:26:35 -865.646897 8.3033 MDMin: 32 13:26:35 -862.506943 9.3344 MDMin: 33 13:26:36 -863.647051 8.9008 MDMin: 34 13:26:36 -868.211633 2.2530 MDMin: 35 13:26:38 -868.149883 3.8282 MDMin: 36 13:26:41 -864.788134 10.8107 MDMin: 37 13:26:44 -856.117959 13.4204 MDMin: 38 13:26:46 -851.785024 18.6642 MDMin: 39 13:26:49 -863.221930 6.4193 MDMin: 40 13:26:50 -865.244823 3.0062 MDMin: 41 13:26:53 -866.935007 7.8896 MDMin: 42 13:26:55 -864.214435 10.5766 MDMin: 43 13:26:58 -862.900583 13.8565 MDMin: 44 13:27:00 -867.396764 2.6589 MDMin: 45 13:27:02 -867.490272 1.9128 MDMin: 46 13:27:04 -867.697380 6.3304 MDMin: 47 13:27:06 -865.057672 10.4488 MDMin: 48 13:27:08 -859.538668 17.6693 MDMin: 49 13:27:10 -852.174130 16.8814 MDMin: 50 13:27:11 -859.238229 8.4981 MDMin: 51 13:27:13 -865.056106 2.8252 MDMin: 52 13:27:15 -867.518923 6.0495 MDMin: 53 13:27:17 -865.960654 16.8610 MDMin: 54 13:27:19 -847.084769 16.8028 MDMin: 55 13:27:21 -866.493442 5.6954 MDMin: 56 13:27:23 -869.131757 4.5965 MDMin: 57 13:27:25 -868.250993 11.4017 MDMin: 58 13:27:26 -858.881277 16.6260 MDMin: 59 13:27:28 -848.893946 19.4234 MDMin: 60 13:27:30 -867.433741 6.2951 MDMin: 61 13:27:32 -868.195504 2.8290 MDMin: 62 13:27:32 -868.661648 4.4687 MDMin: 63 13:27:32 -868.263333 10.4294 MDMin: 64 13:27:33 -867.186060 9.7037 MDMin: 65 13:27:34 -866.062564 7.2798 MDMin: 66 13:27:34 -868.206926 2.6669 MDMin: 67 13:27:35 -868.969338 2.8940 MDMin: 68 13:27:36 -869.219642 8.2368 MDMin: 69 13:27:36 -863.678233 17.9432 MDMin: 70 13:27:37 -854.120622 17.3804 MDMin: 71 13:27:37 -863.718164 9.0298 MDMin: 72 13:27:37 -869.212453 3.3074 MDMin: 73 13:27:38 -869.151933 2.5399 MDMin: 74 13:27:38 -868.461868 5.0330 MDMin: 75 13:27:39 -866.972672 8.8648 MDMin: 76 13:27:39 -867.191506 8.3967 MDMin: 77 13:27:40 -868.551981 4.9738 MDMin: 78 13:27:40 -869.338759 2.1698 MDMin: 79 13:27:41 -869.352582 2.1805 MDMin: 80 13:27:41 -868.864372 4.1793 MDMin: 81 13:27:42 -868.026376 5.4997 MDMin: 82 13:27:42 -868.410797 4.6011 MDMin: 83 13:27:43 -869.057619 2.5519 MDMin: 84 13:27:43 -869.478843 1.7750 MDMin: 85 13:27:44 -869.557927 2.2086 MDMin: 86 13:27:44 -869.496585 4.4966 MDMin: 87 13:27:45 -869.279797 5.0362 MDMin: 88 13:27:45 -869.153478 5.6758 MDMin: 89 13:27:46 -869.243257 4.6249 MDMin: 90 13:27:47 -869.486563 3.4758 MDMin: 91 13:27:49 -869.566025 2.8727 MDMin: 92 13:27:50 -869.609343 2.6260 MDMin: 93 13:27:51 -869.541373 3.7506 MDMin: 94 13:27:52 -869.388949 6.1057 MDMin: 95 13:27:54 -869.128694 6.6681 MDMin: 96 13:27:56 -869.176172 6.1144 MDMin: 97 13:27:58 -869.346383 3.5700 MDMin: 98 13:28:00 -869.558022 2.7193 MDMin: 99 13:28:01 -869.633498 2.3345 MDMin: 100 13:28:01 -869.649148 2.6948 MDMin: 101 13:28:02 -869.574086 3.4292 MDMin: 102 13:28:03 -869.457508 4.7514 MDMin: 103 13:28:03 -869.273611 4.9187 MDMin: 104 13:28:05 -869.351935 4.1881 MDMin: 105 13:28:07 -869.462544 3.1949 MDMin: 106 13:28:09 -869.618881 2.8593 MDMin: 107 13:28:10 -869.677854 2.6161 MDMin: 108 13:28:11 -869.711633 2.6928 MDMin: 109 13:28:12 -869.669724 3.3027 MDMin: 110 13:28:12 -869.585521 4.2538 MDMin: 111 13:28:13 -869.408591 4.8659 MDMin: 112 13:28:14 -869.369305 4.7242 MDMin: 113 13:28:14 -869.403050 3.9453 MDMin: 114 13:28:15 -869.606897 3.1548 MDMin: 115 13:28:15 -869.685811 2.7300 MDMin: 116 13:28:16 -869.761501 2.2093 MDMin: 117 13:28:16 -869.769165 2.3640 MDMin: 118 13:28:17 -869.743070 2.7402 MDMin: 119 13:28:18 -869.608540 3.4868 MDMin: 120 13:28:19 -869.461935 4.4200 MDMin: 121 13:28:20 -869.239237 4.5761 MDMin: 122 13:28:21 -869.443335 3.8202 MDMin: 123 13:28:22 -869.594859 3.1798 MDMin: 124 13:28:23 -869.730695 2.6233 MDMin: 125 13:28:24 -869.805308 2.4271 MDMin: 126 13:28:25 -869.854998 2.5153 MDMin: 127 13:28:25 -869.748085 3.1875 MDMin: 128 13:28:26 -869.599396 4.1529 MDMin: 129 13:28:27 -869.316383 4.4890 MDMin: 130 13:28:28 -869.400745 4.2444 MDMin: 131 13:28:29 -869.572168 3.3728 MDMin: 132 13:28:30 -869.815898 2.5932 MDMin: 133 13:28:31 -869.899219 2.3537 MDMin: 134 13:28:31 -869.965598 2.1827 MDMin: 135 13:28:31 -869.916765 2.7347 MDMin: 136 13:28:32 -869.781525 3.6267 MDMin: 137 13:28:32 -869.466792 4.2410 MDMin: 138 13:28:33 -869.427302 4.6322 MDMin: 139 13:28:33 -869.532168 3.6050 MDMin: 140 13:28:35 -869.885389 2.8342 MDMin: 141 13:28:37 -869.981009 2.4928 MDMin: 142 13:28:39 -870.069570 2.0858 MDMin: 143 13:28:41 -870.089377 2.5067 MDMin: 144 13:28:43 -869.969671 3.5522 MDMin: 145 13:28:45 -869.580391 4.3694 MDMin: 146 13:28:47 -869.434876 5.0571 MDMin: 147 13:28:49 -869.465556 4.0570 MDMin: 148 13:28:50 -870.011315 2.9195 MDMin: 149 13:28:52 -870.135463 2.4327 MDMin: 150 13:28:54 -870.245030 1.8045 MDMin: 151 13:28:54 -870.272573 2.2929 MDMin: 152 13:28:55 -870.239204 3.2305 MDMin: 153 13:28:56 -869.842288 4.4983 MDMin: 154 13:28:56 -869.628443 5.5848 MDMin: 155 13:28:58 -869.579246 4.8087 MDMin: 156 13:29:00 -870.227220 3.0621 MDMin: 157 13:29:01 -870.345167 2.4918 MDMin: 158 13:29:02 -870.470579 1.8250 MDMin: 159 13:29:04 -870.501566 2.2941 MDMin: 160 13:29:05 -870.455108 3.4889 MDMin: 161 13:29:07 -870.042074 4.6749 MDMin: 162 13:29:09 -869.822943 6.0541 MDMin: 163 13:29:10 -869.799528 5.3732 MDMin: 164 13:29:12 -870.494933 3.3242 MDMin: 165 13:29:13 -870.671659 2.4662 MDMin: 166 13:29:15 -870.799716 1.6421 MDMin: 167 13:29:16 -870.819462 2.3575 MDMin: 168 13:29:18 -870.733953 3.8763 MDMin: 169 13:29:19 -870.272403 5.3529 MDMin: 170 13:29:19 -870.116181 7.1891 MDMin: 171 13:29:20 -870.272339 5.5438 MDMin: 172 13:29:20 -870.889604 2.9052 MDMin: 173 13:29:21 -871.068650 2.4161 MDMin: 174 13:29:21 -871.177855 2.0032 MDMin: 175 13:29:21 -871.168082 3.1635 MDMin: 176 13:29:22 -870.986732 5.2703 MDMin: 177 13:29:22 -870.484296 6.0398 MDMin: 178 13:29:23 -870.573900 6.6182 MDMin: 179 13:29:23 -870.995681 4.6577 MDMin: 180 13:29:23 -871.265029 3.0887 MDMin: 181 13:29:24 -871.405595 2.6255 MDMin: 182 13:29:24 -871.462551 2.9667 MDMin: 183 13:29:25 -871.404559 4.6158 MDMin: 184 13:29:25 -871.286736 7.6739 MDMin: 185 13:29:25 -871.001521 8.0907 MDMin: 186 13:29:26 -871.300302 6.0592 MDMin: 187 13:29:26 -871.526708 3.8324 MDMin: 188 13:29:27 -871.770877 2.2454 MDMin: 189 13:29:27 -871.856488 2.5175 MDMin: 190 13:29:27 -871.808670 4.4224 MDMin: 191 13:29:28 -871.563221 5.9427 MDMin: 192 13:29:28 -871.462994 6.9448 MDMin: 193 13:29:29 -871.625782 5.5109 MDMin: 194 13:29:29 -872.136537 3.4737 MDMin: 195 13:29:30 -872.335058 2.8131 MDMin: 196 13:29:30 -872.442057 2.8497 MDMin: 197 13:29:30 -872.434819 4.4963 MDMin: 198 13:29:31 -872.342650 7.5852 MDMin: 199 13:29:31 -872.191026 7.4924 MDMin: 200 13:29:32 -872.522025 6.2513 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 872.541968 Iterations: 19 Function evaluations: 38 Formation Energy: -9.391850732195735 Migration Energy: -6.149274795352085 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 13:29:42 -1365.083767 2.0026 MDMin: 1 13:29:44 -1366.268062 1.7648 MDMin: 2 13:29:45 -1367.927922 1.2720 MDMin: 3 13:29:47 -1368.912073 3.0518 MDMin: 4 13:29:49 -1369.392943 2.5121 MDMin: 5 13:29:50 -1369.793277 2.5379 MDMin: 6 13:29:50 -1370.176403 2.6064 MDMin: 7 13:29:52 -1370.533502 2.5572 MDMin: 8 13:29:53 -1370.847604 2.1411 MDMin: 9 13:29:54 -1371.166540 1.8199 MDMin: 10 13:29:55 -1371.474089 2.3319 MDMin: 11 13:29:56 -1371.779475 2.5469 MDMin: 12 13:29:57 -1372.071632 1.9659 MDMin: 13 13:29:58 -1372.349523 1.4279 MDMin: 14 13:29:59 -1372.590743 1.8260 MDMin: 15 13:30:00 -1372.820165 2.3893 MDMin: 16 13:30:00 -1373.038595 2.0281 MDMin: 17 13:30:01 -1373.250855 1.3388 MDMin: 18 13:30:01 -1373.440576 1.3713 MDMin: 19 13:30:02 -1373.639235 2.0420 MDMin: 20 13:30:03 -1373.811734 2.2265 MDMin: 21 13:30:03 -1373.977803 1.5744 MDMin: 22 13:30:04 -1374.112919 1.2062 MDMin: 23 13:30:05 -1374.297521 1.9283 MDMin: 24 13:30:07 -1374.478540 2.7645 MDMin: 25 13:30:08 -1374.644396 2.7591 MDMin: 26 13:30:09 -1374.788657 1.7518 MDMin: 27 13:30:09 -1374.950185 1.1309 MDMin: 28 13:30:10 -1375.169370 1.9306 MDMin: 29 13:30:11 -1375.263429 3.2965 MDMin: 30 13:30:11 -1375.292655 2.9193 MDMin: 31 13:30:12 -1375.597387 1.6642 MDMin: 32 13:30:13 -1375.604906 1.6744 MDMin: 33 13:30:13 -1375.616192 4.1134 MDMin: 34 13:30:14 -1375.446273 5.4734 MDMin: 35 13:30:15 -1375.635888 4.7215 MDMin: 36 13:30:15 -1375.641409 2.2125 MDMin: 37 13:30:16 -1375.648135 1.2445 MDMin: 38 13:30:16 -1375.658453 3.1423 MDMin: 39 13:30:17 -1375.666881 4.6494 MDMin: 40 13:30:18 -1375.673285 5.0439 MDMin: 41 13:30:18 -1375.678424 2.8044 MDMin: 42 13:30:19 -1375.683646 1.0862 MDMin: 43 13:30:19 -1375.693957 2.4323 MDMin: 44 13:30:20 -1375.703403 5.5458 MDMin: 45 13:30:21 -1375.710413 5.8930 MDMin: 46 13:30:21 -1375.715948 3.3017 MDMin: 47 13:30:22 -1375.721397 1.4089 MDMin: 48 13:30:23 -1375.730119 2.1353 MDMin: 49 13:30:23 -1375.740675 5.3592 MDMin: 50 13:30:24 -1375.749182 5.8103 MDMin: 51 13:30:25 -1375.756127 3.6235 MDMin: 52 13:30:25 -1375.762541 1.8008 MDMin: 53 13:30:26 -1375.770538 1.4475 MDMin: 54 13:30:27 -1375.782349 2.6520 MDMin: 55 13:30:28 -1375.793157 4.7023 MDMin: 56 13:30:29 -1375.802393 4.2638 MDMin: 57 13:30:29 -1375.810419 1.8479 MDMin: 58 13:30:30 -1375.818769 1.3858 MDMin: 59 13:30:31 -1375.832151 2.4310 MDMin: 60 13:30:32 -1375.847171 3.7883 MDMin: 61 13:30:32 -1375.860192 5.0079 MDMin: 62 13:30:34 -1375.871586 3.6692 MDMin: 63 13:30:35 -1375.882692 1.7240 MDMin: 64 13:30:35 -1375.894331 1.1767 MDMin: 65 13:30:36 -1375.913019 2.0609 MDMin: 66 13:30:37 -1375.933319 3.3959 MDMin: 67 13:30:37 -1375.951452 4.2713 MDMin: 68 13:30:38 -1375.967594 2.9606 MDMin: 69 13:30:39 -1375.983376 1.8693 MDMin: 70 13:30:39 -1375.999933 1.4386 MDMin: 71 13:30:40 -1376.023611 2.0424 MDMin: 72 13:30:41 -1376.051110 3.0364 MDMin: 73 13:30:41 -1376.076894 4.1982 MDMin: 74 13:30:42 -1376.100631 3.5923 MDMin: 75 13:30:42 -1376.122874 2.3172 MDMin: 76 13:30:43 -1376.146177 1.4773 MDMin: 77 13:30:44 -1376.175387 1.8359 MDMin: 78 13:30:44 -1376.211910 2.7406 MDMin: 79 13:30:45 -1376.248495 4.0758 MDMin: 80 13:30:46 -1376.282860 4.0054 MDMin: 81 13:30:46 -1376.313678 2.7337 MDMin: 82 13:30:47 -1376.345628 1.7362 MDMin: 83 13:30:48 -1376.382802 1.6928 MDMin: 84 13:30:48 -1376.431171 2.5764 MDMin: 85 13:30:49 -1376.481222 3.9781 MDMin: 86 13:30:50 -1376.528162 4.4187 MDMin: 87 13:30:50 -1376.570503 3.3249 MDMin: 88 13:30:51 -1376.611908 1.9982 MDMin: 89 13:30:51 -1376.654590 1.6433 MDMin: 90 13:30:52 -1376.715896 2.5658 MDMin: 91 13:30:53 -1376.784213 3.8480 MDMin: 92 13:30:53 -1376.846746 5.3638 MDMin: 93 13:30:54 -1376.902184 4.0390 MDMin: 94 13:30:55 -1376.951496 2.6196 MDMin: 95 13:30:55 -1377.003198 1.3239 MDMin: 96 13:30:56 -1377.077518 2.3608 MDMin: 97 13:30:57 -1377.164807 3.6276 MDMin: 98 13:30:57 -1377.246412 5.3651 MDMin: 99 13:30:58 -1377.319745 4.1866 MDMin: 100 13:30:59 -1377.388243 2.5341 MDMin: 101 13:31:00 -1377.459460 1.4338 MDMin: 102 13:31:01 -1377.559250 2.2617 MDMin: 103 13:31:01 -1377.675521 3.8941 MDMin: 104 13:31:02 -1377.783133 5.8730 MDMin: 105 13:31:03 -1377.879015 4.9304 MDMin: 106 13:31:03 -1377.966739 3.0028 MDMin: 107 13:31:04 -1378.056859 1.6642 MDMin: 108 13:31:05 -1378.176982 2.7551 MDMin: 109 13:31:05 -1378.265250 4.5299 MDMin: 110 13:31:06 -1378.345745 6.2037 MDMin: 111 13:31:07 -1378.417311 5.4399 MDMin: 112 13:31:08 -1378.481180 2.9706 MDMin: 113 13:31:08 -1378.546420 1.6657 MDMin: 114 13:31:09 -1378.632758 2.6518 MDMin: 115 13:31:10 -1378.733730 4.3866 MDMin: 116 13:31:11 -1378.826873 6.5389 MDMin: 117 13:31:12 -1378.909136 5.4704 MDMin: 118 13:31:12 -1378.981078 3.0975 MDMin: 119 13:31:13 -1379.053699 2.1149 MDMin: 120 13:31:14 -1379.144646 2.9444 MDMin: 121 13:31:14 -1379.250603 4.7519 MDMin: 122 13:31:15 -1379.348853 6.2006 MDMin: 123 13:31:16 -1379.435491 5.4011 MDMin: 124 13:31:16 -1379.510291 3.5907 MDMin: 125 13:31:17 -1379.585344 2.3697 MDMin: 126 13:31:18 -1379.671749 2.8996 MDMin: 127 13:31:18 -1379.777179 4.5945 MDMin: 128 13:31:19 -1379.879468 6.6728 MDMin: 129 13:31:20 -1379.971242 6.2061 MDMin: 130 13:31:20 -1380.048207 3.6473 MDMin: 131 13:31:21 -1380.125384 2.3196 MDMin: 132 13:31:21 -1380.213543 2.7809 MDMin: 133 13:31:22 -1380.320135 4.2680 MDMin: 134 13:31:23 -1380.425054 5.8524 MDMin: 135 13:31:23 -1380.520382 5.6706 MDMin: 136 13:31:24 -1380.602039 3.7401 MDMin: 137 13:31:25 -1380.683447 2.5942 MDMin: 138 13:31:25 -1380.772129 3.0366 MDMin: 139 13:31:26 -1380.885491 4.7403 MDMin: 140 13:31:27 -1381.001793 7.1583 MDMin: 141 13:31:27 -1381.109436 7.1920 MDMin: 142 13:31:28 -1381.202806 4.3606 MDMin: 143 13:31:29 -1381.293624 2.4499 MDMin: 144 13:31:29 -1381.390665 2.4055 MDMin: 145 13:31:30 -1381.516842 3.5139 MDMin: 146 13:31:31 -1381.651516 5.1996 MDMin: 147 13:31:31 -1381.778431 5.8891 MDMin: 148 13:31:32 -1381.892685 4.8757 MDMin: 149 13:31:33 -1382.000861 2.7839 MDMin: 150 13:31:33 -1382.112434 1.6688 MDMin: 151 13:31:34 -1382.261588 2.7450 MDMin: 152 13:31:35 -1382.431933 4.5288 MDMin: 153 13:31:35 -1382.552909 6.0491 MDMin: 154 13:31:36 -1382.687209 5.3007 MDMin: 155 13:31:37 -1382.807458 3.0107 MDMin: 156 13:31:37 -1382.929353 2.0193 MDMin: 157 13:31:38 -1383.063471 1.9110 MDMin: 158 13:31:39 -1383.232367 3.2982 MDMin: 159 13:31:39 -1383.383423 5.5491 MDMin: 160 13:31:40 -1383.489031 6.6195 MDMin: 161 13:31:40 -1383.588326 8.1837 MDMin: 162 13:31:41 -1383.681192 9.0110 MDMin: 163 13:31:42 -1383.778072 7.1524 MDMin: 164 13:31:42 -1383.885098 5.4626 MDMin: 165 13:31:43 -1384.009488 4.2615 MDMin: 166 13:31:44 -1384.155057 5.7366 MDMin: 167 13:31:44 -1384.309809 8.0617 MDMin: 168 13:31:45 -1384.460734 7.5303 MDMin: 169 13:31:46 -1384.597319 4.0486 MDMin: 170 13:31:46 -1384.734723 2.7338 MDMin: 171 13:31:47 -1384.899837 2.8808 MDMin: 172 13:31:48 -1385.097520 4.2400 MDMin: 173 13:31:48 -1385.298276 5.4693 MDMin: 174 13:31:49 -1385.488809 6.4805 MDMin: 175 13:31:50 -1385.663012 4.9794 MDMin: 176 13:31:50 -1385.832912 4.0559 MDMin: 177 13:31:51 -1386.006652 2.7216 MDMin: 178 13:31:51 -1386.240256 3.0132 MDMin: 179 13:31:52 -1386.506651 5.0803 MDMin: 180 13:31:53 -1385.837869 7.5443 MDMin: 181 13:31:53 -1383.337415 10.5201 MDMin: 182 13:31:54 -1381.733533 15.2278 MDMin: 183 13:31:55 -1381.154885 17.0282 MDMin: 184 13:31:55 -1375.106145 17.5474 MDMin: 185 13:31:56 -1384.356631 7.7848 MDMin: 186 13:31:57 -1385.324124 9.6462 MDMin: 187 13:31:57 -1381.069848 16.2594 MDMin: 188 13:31:58 -1375.558754 17.5190 MDMin: 189 13:31:59 -1381.181377 8.4680 MDMin: 190 13:31:59 -1385.334170 5.8762 MDMin: 191 13:32:00 -1386.657701 4.7433 MDMin: 192 13:32:01 -1387.685961 4.3263 MDMin: 193 13:32:01 -1388.483899 4.8878 MDMin: 194 13:32:02 -1389.224811 6.9919 MDMin: 195 13:32:02 -1389.883407 6.8816 MDMin: 196 13:32:03 -1390.255690 4.2803 MDMin: 197 13:32:04 -1390.411376 2.5614 MDMin: 198 13:32:04 -1390.639260 3.0821 MDMin: 199 13:32:05 -1390.877145 5.5165 MDMin: 200 13:32:06 -1391.080120 7.6153 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1393.678197 Iterations: 18 Function evaluations: 36 Formation Energy: -12.012358518404653 Migration Energy: -18.436591166950848 Calculating Size 8 ... Step Time Energy fmax MDMin: 0 13:32:25 -2029.185656 3.7352 MDMin: 1 13:32:26 -2034.688479 2.3959 MDMin: 2 13:32:27 -2040.309749 5.1451 MDMin: 3 13:32:27 -2042.217756 15.7401 MDMin: 4 13:32:28 -2044.312073 14.7804 MDMin: 5 13:32:29 -2045.862876 8.7573 MDMin: 6 13:32:30 -2047.307696 11.3739 MDMin: 7 13:32:31 -2048.721896 13.9288 MDMin: 8 13:32:32 -2049.895719 4.2761 MDMin: 9 13:32:33 -2050.775743 4.1456 MDMin: 10 13:32:34 -2051.584161 5.0737 MDMin: 11 13:32:35 -2052.262949 5.0739 MDMin: 12 13:32:36 -2052.804739 3.3439 MDMin: 13 13:32:37 -2053.415371 3.7922 MDMin: 14 13:32:38 -2054.131502 5.5046 MDMin: 15 13:32:39 -2054.777814 4.6754 MDMin: 16 13:32:40 -2055.319551 3.7318 MDMin: 17 13:32:41 -2055.904977 2.9068 MDMin: 18 13:32:42 -2056.613240 4.2993 MDMin: 19 13:32:43 -2057.357785 4.7804 MDMin: 20 13:32:44 -2058.013440 4.8347 MDMin: 21 13:32:45 -2058.590607 3.2749 MDMin: 22 13:32:46 -2059.307713 5.0250 MDMin: 23 13:32:47 -2059.889305 10.4022 MDMin: 24 13:32:48 -2057.878556 15.5924 MDMin: 25 13:32:49 -2060.677430 14.9116 MDMin: 26 13:32:50 -2061.018270 10.3696 MDMin: 27 13:32:51 -2061.365127 6.7644 MDMin: 28 13:32:52 -2061.945600 8.6201 MDMin: 29 13:32:53 -2059.045554 14.8689 MDMin: 30 13:32:53 -2056.168119 16.6334 MDMin: 31 13:32:54 -2058.661364 12.2118 MDMin: 32 13:32:55 -2063.652720 4.1821 MDMin: 33 13:32:56 -2063.756097 3.5000 MDMin: 34 13:32:57 -2063.366600 6.8017 MDMin: 35 13:32:58 -2062.975493 7.8770 MDMin: 36 13:32:59 -2062.983460 4.3713 MDMin: 37 13:33:00 -2064.466623 2.3378 MDMin: 38 13:33:01 -2063.490946 4.1210 MDMin: 39 13:33:02 -2061.903479 9.7249 MDMin: 40 13:33:03 -2056.239046 14.0037 MDMin: 41 13:33:04 -2058.563602 15.2669 MDMin: 42 13:33:05 -2057.566863 12.1992 MDMin: 43 13:33:06 -2064.494715 2.6686 MDMin: 44 13:33:07 -2063.740237 7.8366 MDMin: 45 13:33:08 -2060.171794 12.3389 MDMin: 46 13:33:09 -2055.345017 14.0643 MDMin: 47 13:33:10 -2061.702369 5.6682 MDMin: 48 13:33:11 -2064.198255 2.5223 MDMin: 49 13:33:12 -2064.551691 4.1977 MDMin: 50 13:33:13 -2063.078171 7.5322 MDMin: 51 13:33:14 -2060.078250 8.8758 MDMin: 52 13:33:15 -2065.185340 4.7287 MDMin: 53 13:33:16 -2065.566338 2.1355 MDMin: 54 13:33:17 -2065.173598 4.9449 MDMin: 55 13:33:17 -2063.311463 7.5793 MDMin: 56 13:33:19 -2064.250043 6.3615 MDMin: 57 13:33:19 -2065.065011 3.8322 MDMin: 58 13:33:20 -2065.886564 2.3842 MDMin: 59 13:33:21 -2065.006662 4.1031 MDMin: 60 13:33:22 -2063.534431 8.0093 MDMin: 61 13:33:23 -2060.285440 8.8823 MDMin: 62 13:33:24 -2065.986463 3.0883 MDMin: 63 13:33:25 -2066.424308 2.5991 MDMin: 64 13:33:26 -2066.163231 4.1646 MDMin: 65 13:33:27 -2064.588722 7.9394 MDMin: 66 13:33:28 -2064.990545 8.5419 MDMin: 67 13:33:29 -2066.031349 4.0754 MDMin: 68 13:33:30 -2066.939002 2.4272 MDMin: 69 13:33:31 -2066.322984 4.5565 MDMin: 70 13:33:32 -2065.333319 9.0941 MDMin: 71 13:33:33 -2063.302269 11.5094 MDMin: 72 13:33:34 -2067.317181 6.0159 MDMin: 73 13:33:35 -2067.679739 3.5887 MDMin: 74 13:33:36 -2067.431136 6.4992 MDMin: 75 13:33:37 -2065.970185 8.3403 MDMin: 76 13:33:38 -2067.399306 8.1246 MDMin: 77 13:33:39 -2068.429509 4.1258 MDMin: 78 13:33:40 -2069.006816 2.3437 MDMin: 79 13:33:41 -2068.883608 5.0162 MDMin: 80 13:33:42 -2067.070434 10.4275 MDMin: 81 13:33:43 -2068.686059 14.9418 MDMin: 82 13:33:43 -2070.038808 4.7123 MDMin: 83 13:33:44 -2070.500052 3.2309 MDMin: 84 13:33:45 -2070.536796 5.9703 MDMin: 85 13:33:46 -2069.567564 12.0241 MDMin: 86 13:33:47 -2068.698094 14.4092 MDMin: 87 13:33:48 -2070.841487 10.6985 MDMin: 88 13:33:49 -2071.817290 12.2330 MDMin: 89 13:33:50 -2071.956257 20.2129 MDMin: 90 13:33:51 -2069.919451 19.3693 MDMin: 91 13:33:52 -2072.254067 3.7293 MDMin: 92 13:33:53 -2072.503288 5.4368 MDMin: 93 13:33:54 -2071.886137 5.7432 MDMin: 94 13:33:55 -2071.366331 7.5819 MDMin: 95 13:33:56 -2071.504543 6.2838 MDMin: 96 13:33:57 -2073.187289 2.4687 MDMin: 97 13:33:58 -2073.635269 3.5691 MDMin: 98 13:33:59 -2073.100412 6.4295 MDMin: 99 13:34:00 -2071.486779 9.6853 MDMin: 100 13:34:01 -2071.700133 9.6124 MDMin: 101 13:34:02 -2073.415322 4.5661 MDMin: 102 13:34:03 -2074.207575 2.5519 MDMin: 103 13:34:04 -2073.842687 4.6431 MDMin: 104 13:34:05 -2071.984520 12.1192 MDMin: 105 13:34:05 -2069.201162 15.9012 MDMin: 106 13:34:06 -2073.013175 21.4419 MDMin: 107 13:34:07 -2074.514326 21.8183 MDMin: 108 13:34:08 -2075.166554 18.0305 MDMin: 109 13:34:09 -2075.296461 8.6135 MDMin: 110 13:34:10 -2075.543689 3.4433 MDMin: 111 13:34:11 -2074.404131 10.6560 MDMin: 112 13:34:12 -2068.883732 17.8648 MDMin: 113 13:34:13 -2068.745936 17.4673 MDMin: 114 13:34:14 -2074.835047 4.8753 MDMin: 115 13:34:15 -2075.373309 2.2369 MDMin: 116 13:34:16 -2075.745063 8.3157 MDMin: 117 13:34:17 -2074.214784 17.9343 MDMin: 118 13:34:18 -2073.953045 19.2700 MDMin: 119 13:34:19 -2076.363771 3.4941 MDMin: 120 13:34:20 -2077.161437 4.4255 MDMin: 121 13:34:21 -2077.034705 7.9597 MDMin: 122 13:34:22 -2076.621184 14.3250 MDMin: 123 13:34:23 -2076.110633 9.7065 MDMin: 124 13:34:24 -2078.662366 4.9808 MDMin: 125 13:34:25 -2079.304383 3.8677 MDMin: 126 13:34:26 -2079.611810 12.1494 MDMin: 127 13:34:27 -2079.297018 21.3844 MDMin: 128 13:34:28 -2079.631452 17.4657 MDMin: 129 13:34:29 -2080.628778 7.7541 MDMin: 130 13:34:29 -2081.144580 8.1041 MDMin: 131 13:34:30 -2081.659454 17.7786 MDMin: 132 13:34:31 -2077.985796 19.6707 MDMin: 133 13:34:32 -2082.216029 4.8028 MDMin: 134 13:34:33 -2082.669403 4.4161 MDMin: 135 13:34:34 -2083.092750 3.8451 MDMin: 136 13:34:35 -2083.198808 5.9898 MDMin: 137 13:34:36 -2083.315360 10.7090 MDMin: 138 13:34:37 -2083.917491 7.9808 MDMin: 139 13:34:38 -2084.650482 3.7527 MDMin: 140 13:34:39 -2084.935866 3.8587 MDMin: 141 13:34:40 -2085.547991 13.2949 MDMin: 142 13:34:41 -2082.302066 21.4374 MDMin: 143 13:34:42 -2085.912801 17.9837 MDMin: 144 13:34:43 -2086.719948 3.4485 MDMin: 145 13:34:44 -2087.033270 2.7417 MDMin: 146 13:34:45 -2087.723997 6.1373 MDMin: 147 13:34:46 -2087.594066 11.1592 MDMin: 148 13:34:47 -2085.336048 18.4803 MDMin: 149 13:34:48 -2088.641207 9.7072 MDMin: 150 13:34:49 -2089.057819 3.7698 MDMin: 151 13:34:50 -2089.468934 3.7163 MDMin: 152 13:34:51 -2090.021183 11.7502 MDMin: 153 13:34:52 -2084.969267 17.1686 MDMin: 154 13:34:53 -2082.293665 18.0764 MDMin: 155 13:34:54 -2090.896280 3.4059 MDMin: 156 13:34:55 -2091.350640 1.9387 MDMin: 157 13:34:56 -2091.620525 3.7015 MDMin: 158 13:34:56 -2091.898992 7.0304 MDMin: 159 13:34:57 -2092.424669 6.1275 MDMin: 160 13:34:58 -2092.995408 2.9092 MDMin: 161 13:34:59 -2093.294585 2.5239 MDMin: 162 13:35:00 -2093.623071 6.0699 MDMin: 163 13:35:01 -2093.712377 16.7831 MDMin: 164 13:35:02 -2089.371034 17.3617 MDMin: 165 13:35:03 -2093.510876 7.4598 MDMin: 166 13:35:04 -2094.722642 2.6720 MDMin: 167 13:35:05 -2094.865225 5.0116 MDMin: 168 13:35:06 -2095.389337 10.7986 MDMin: 169 13:35:07 -2093.061834 13.6817 MDMin: 170 13:35:08 -2094.563295 10.2395 MDMin: 171 13:35:09 -2096.000607 2.1867 MDMin: 172 13:35:10 -2096.440486 2.8572 MDMin: 173 13:35:11 -2096.728472 5.8405 MDMin: 174 13:35:12 -2096.938807 6.5633 MDMin: 175 13:35:13 -2097.572770 3.2530 MDMin: 176 13:35:14 -2097.799269 1.3300 MDMin: 177 13:35:15 -2098.225798 3.1918 MDMin: 178 13:35:16 -2097.378091 7.8346 MDMin: 179 13:35:16 -2096.118837 9.6367 MDMin: 180 13:35:17 -2097.215750 5.3071 MDMin: 181 13:35:18 -2098.925121 2.0392 MDMin: 182 13:35:19 -2099.055160 4.5404 MDMin: 183 13:35:20 -2098.313721 14.8982 MDMin: 184 13:35:21 -2094.566454 17.3543 MDMin: 185 13:35:22 -2097.425672 13.4367 MDMin: 186 13:35:23 -2099.479243 2.0999 MDMin: 187 13:35:24 -2100.015125 3.0546 MDMin: 188 13:35:25 -2099.120164 6.4633 MDMin: 189 13:35:26 -2098.383513 10.3138 MDMin: 190 13:35:27 -2100.034201 4.2237 MDMin: 191 13:35:28 -2100.819216 1.4355 MDMin: 192 13:35:29 -2101.191447 2.9540 MDMin: 193 13:35:30 -2100.627356 8.3764 MDMin: 194 13:35:31 -2099.681872 8.7558 MDMin: 195 13:35:32 -2101.714474 3.4832 MDMin: 196 13:35:33 -2102.221029 1.6308 MDMin: 197 13:35:34 -2102.608283 4.0942 MDMin: 198 13:35:35 -2101.523543 10.2052 MDMin: 199 13:35:36 -2101.009613 14.3906 MDMin: 200 13:35:37 -2103.158964 3.6488 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2103.100054 Iterations: 20 Function evaluations: 40 Formation Energy: -26.458494214164602 Migration Energy: -39.76978990517773 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, -6.149274795352085, -9.391850732195735] [7, -18.436591166950848, -12.012358518404653] [8, -39.76978990517773, -26.458494214164602] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-6.149274795352085, -18.436591166950848] Fitting Results: (array([ -39.33470405, 7168.0527192 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-18.436591166950848, -39.76978990517773] Fitting Results: (array([ -83.06734711, 22168.34928765]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-6.149274795352085, -18.436591166950848, -39.76978990517773] Fitting Results: (array([ -59.22645286, 11931.06323957]), array([55.52055015]), 2, array([1.73205949, 0.00191729])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-9.391850732195735, -12.012358518404653] Fitting Results: (array([ -16.46928515, 1528.72583358]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-12.012358518404653, -26.458494214164602] Fitting Results: (array([ -55.77816607, 15011.67199022]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-9.391850732195735, -12.012358518404653, -26.458494214164602] Fitting Results: (array([ -34.34889019, 5809.93548144]), array([44.85632299]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [-83.06734710761455, 23.840894248985343] Vacancy Formation Energy: [-55.778166070056095, 21.429275882543685] 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" -83.06734710761455 "source-unit" "eV" "source-std-uncert-value" 23.840894248985343 } "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" [ "sc" ] } "host-a" { "source-value" 2.312518194317818 "source-unit" "angstrom" } "host-b" { "source-value" 2.312518194317818 "source-unit" "angstrom" } "host-c" { "source-value" 2.312518194317818 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } } { "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" -55.778166070056095 "source-unit" "eV" "source-std-uncert-value" 21.429275882543685 } "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" [ "sc" ] } "host-a" { "source-value" 2.312518194317818 "source-unit" "angstrom" } "host-b" { "source-value" 2.312518194317818 "source-unit" "angstrom" } "host-c" { "source-value" 2.312518194317818 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.986050430227519 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.312518194317818 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.312518194317818 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.312518194317818 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } ]