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: Ti Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 hcp [2.945337379079483, 4.687408042153411] 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 10:29:31 -1210.128220 1.3342 MDMin: 1 10:29:31 -1210.252632 1.1930 MDMin: 2 10:29:32 -1210.458891 0.6702 MDMin: 3 10:29:32 -1210.547828 1.0918 MDMin: 4 10:29:33 -1210.567848 1.3791 MDMin: 5 10:29:33 -1210.578430 0.9561 MDMin: 6 10:29:33 -1210.589146 0.6601 MDMin: 7 10:29:34 -1210.598067 0.5730 MDMin: 8 10:29:34 -1210.606070 0.3116 MDMin: 9 10:29:34 -1210.612652 0.3555 MDMin: 10 10:29:35 -1210.617786 0.5383 MDMin: 11 10:29:35 -1210.615141 0.6016 MDMin: 12 10:29:36 -1210.621998 0.5675 MDMin: 13 10:29:36 -1210.624575 0.4529 MDMin: 14 10:29:36 -1210.626199 0.4370 MDMin: 15 10:29:37 -1210.626465 0.3653 MDMin: 16 10:29:37 -1210.630435 0.2032 MDMin: 17 10:29:38 -1210.630830 0.2105 MDMin: 18 10:29:38 -1210.629953 0.2182 MDMin: 19 10:29:38 -1210.628303 0.2987 MDMin: 20 10:29:39 -1210.631188 0.1625 MDMin: 21 10:29:39 -1210.632111 0.1427 MDMin: 22 10:29:39 -1210.632170 0.1637 MDMin: 23 10:29:40 -1210.631521 0.2410 MDMin: 24 10:29:40 -1210.631495 0.2827 MDMin: 25 10:29:41 -1210.632498 0.3249 MDMin: 26 10:29:41 -1210.633472 0.2943 MDMin: 27 10:29:42 -1210.633705 0.2606 MDMin: 28 10:29:42 -1210.635865 0.1539 MDMin: 29 10:29:42 -1210.636909 0.1142 MDMin: 30 10:29:43 -1210.637231 0.0748 MDMin: 31 10:29:43 -1210.637260 0.1401 MDMin: 32 10:29:44 -1210.637862 0.0557 MDMin: 33 10:29:44 -1210.638165 0.0597 MDMin: 34 10:29:45 -1210.638274 0.0361 MDMin: 35 10:29:45 -1210.638208 0.0926 MDMin: 36 10:29:46 -1210.638221 0.0627 MDMin: 37 10:29:46 -1210.638510 0.0383 MDMin: 38 10:29:47 -1210.638502 0.0281 MDMin: 39 10:29:47 -1210.638404 0.0537 MDMin: 40 10:29:48 -1210.638094 0.0700 MDMin: 41 10:29:48 -1210.638275 0.0539 MDMin: 42 10:29:49 -1210.638296 0.0273 MDMin: 43 10:29:49 -1210.638193 0.0284 MDMin: 44 10:29:49 -1210.637989 0.0302 MDMin: 45 10:29:50 -1210.637650 0.0801 MDMin: 46 10:29:50 -1210.637794 0.0230 MDMin: 47 10:29:51 -1210.637717 0.0246 MDMin: 48 10:29:51 -1210.637550 0.0202 MDMin: 49 10:29:51 -1210.637290 0.0554 MDMin: 50 10:29:52 -1210.637089 0.0545 MDMin: 51 10:29:52 -1210.637148 0.0216 MDMin: 52 10:29:53 -1210.637009 0.0181 MDMin: 53 10:29:53 -1210.636786 0.0337 MDMin: 54 10:29:53 -1210.636461 0.0545 MDMin: 55 10:29:54 -1210.636333 0.0695 MDMin: 56 10:29:54 -1210.636354 0.0193 MDMin: 57 10:29:54 -1210.636196 0.0191 MDMin: 58 10:29:55 -1210.635349 0.1375 MDMin: 59 10:29:55 -1210.636985 0.0950 MDMin: 60 10:29:56 -1210.639485 0.0840 MDMin: 61 10:29:56 -1210.642368 0.0589 MDMin: 62 10:29:56 -1210.642366 0.1220 MDMin: 63 10:29:57 -1210.643359 0.0628 MDMin: 64 10:29:57 -1210.643905 0.0741 MDMin: 65 10:29:58 -1210.644092 0.0453 MDMin: 66 10:29:58 -1210.644110 0.0683 MDMin: 67 10:29:58 -1210.643912 0.0979 MDMin: 68 10:29:59 -1210.644365 0.0407 MDMin: 69 10:29:59 -1210.644177 0.0716 MDMin: 70 10:30:00 -1210.644567 0.0457 MDMin: 71 10:30:00 -1210.644516 0.0413 MDMin: 72 10:30:01 -1210.643962 0.0784 MDMin: 73 10:30:01 -1210.644579 0.0648 MDMin: 74 10:30:02 -1210.644936 0.0564 MDMin: 75 10:30:04 -1210.644932 0.0507 MDMin: 76 10:30:08 -1210.644797 0.0406 MDMin: 77 10:30:12 -1210.644151 0.0863 MDMin: 78 10:30:16 -1210.644909 0.0507 MDMin: 79 10:30:21 -1210.644604 0.0756 MDMin: 80 10:30:25 -1210.644975 0.0773 MDMin: 81 10:30:29 -1210.644776 0.1018 MDMin: 82 10:30:32 -1210.644134 0.1497 MDMin: 83 10:30:36 -1210.644959 0.2128 MDMin: 84 10:30:39 -1210.644438 0.2706 MDMin: 85 10:30:42 -1210.644788 0.2483 MDMin: 86 10:30:45 -1210.640770 0.3057 MDMin: 87 10:30:50 -1210.644201 0.1164 MDMin: 88 10:30:53 -1210.644575 0.1049 MDMin: 89 10:30:57 -1210.644463 0.0749 MDMin: 90 10:31:00 -1210.643974 0.0722 MDMin: 91 10:31:03 -1210.643047 0.2231 MDMin: 92 10:31:07 -1210.643412 0.0282 MDMin: 93 10:31:10 -1210.642964 0.0245 MDMin: 94 10:31:11 -1210.642209 0.0254 MDMin: 95 10:31:12 -1210.641012 0.0631 MDMin: 96 10:31:13 -1210.638733 0.1646 MDMin: 97 10:31:14 -1210.639776 0.0464 MDMin: 98 10:31:16 -1210.639106 0.0858 MDMin: 99 10:31:19 -1210.639106 0.0188 MDMin: 100 10:31:23 -1210.638635 0.0180 MDMin: 101 10:31:25 -1210.637758 0.1246 MDMin: 102 10:31:29 -1210.638701 0.0913 MDMin: 103 10:31:31 -1210.639826 0.0460 MDMin: 104 10:31:32 -1210.639772 0.0436 MDMin: 105 10:31:35 -1210.639519 0.0356 MDMin: 106 10:31:36 -1210.638715 0.0909 MDMin: 107 10:31:37 -1210.639185 0.0318 MDMin: 108 10:31:39 -1210.638911 0.0820 MDMin: 109 10:31:41 -1210.639184 0.0370 MDMin: 110 10:31:43 -1210.639033 0.0338 MDMin: 111 10:31:46 -1210.638636 0.0841 MDMin: 112 10:31:48 -1210.638831 0.0348 MDMin: 113 10:31:50 -1210.638652 0.0315 MDMin: 114 10:31:54 -1210.638220 0.0309 MDMin: 115 10:31:56 -1210.637256 0.0976 MDMin: 116 10:31:57 -1210.637969 0.0471 MDMin: 117 10:31:59 -1210.637624 0.0831 MDMin: 118 10:32:03 -1210.637911 0.0654 MDMin: 119 10:32:07 -1210.637606 0.0808 MDMin: 120 10:32:09 -1210.637062 0.1143 MDMin: 121 10:32:11 -1210.636137 0.1776 MDMin: 122 10:32:13 -1210.637087 0.2610 MDMin: 123 10:32:14 -1210.636257 0.3407 MDMin: 124 10:32:16 -1210.635928 0.3382 MDMin: 125 10:32:21 -1210.632735 0.3910 MDMin: 126 10:32:24 -1210.636576 0.2035 MDMin: 127 10:32:28 -1210.637092 0.1260 MDMin: 128 10:32:30 -1210.636698 0.0698 MDMin: 129 10:32:32 -1210.635781 0.1077 MDMin: 130 10:32:35 -1210.634768 0.2664 MDMin: 131 10:32:38 -1210.635080 0.1152 MDMin: 132 10:32:39 -1210.634560 0.0974 MDMin: 133 10:32:40 -1210.634368 0.0406 MDMin: 134 10:32:41 -1210.633863 0.0253 MDMin: 135 10:32:42 -1210.633096 0.0674 MDMin: 136 10:32:43 -1210.632283 0.1082 MDMin: 137 10:32:44 -1210.632070 0.0341 MDMin: 138 10:32:49 -1210.631640 0.0190 MDMin: 139 10:32:54 -1210.630965 0.0411 MDMin: 140 10:32:56 -1210.630165 0.0733 MDMin: 141 10:32:57 -1210.629751 0.0683 MDMin: 142 10:32:58 -1210.629523 0.0199 MDMin: 143 10:32:59 -1210.629013 0.0212 MDMin: 144 10:33:00 -1210.628242 0.0237 MDMin: 145 10:33:02 -1210.627276 0.0590 MDMin: 146 10:33:04 -1210.626556 0.1154 MDMin: 147 10:33:07 -1210.626438 0.0351 MDMin: 148 10:33:10 -1210.625960 0.0408 MDMin: 149 10:33:12 -1210.625283 0.0522 MDMin: 150 10:33:14 -1210.624490 0.0736 MDMin: 151 10:33:18 -1210.623721 0.1363 MDMin: 152 10:33:23 -1210.623260 0.1699 MDMin: 153 10:33:27 -1210.623085 0.1733 MDMin: 154 10:33:31 -1210.622713 0.2176 MDMin: 155 10:33:36 -1210.622190 0.2637 MDMin: 156 10:33:39 -1210.621493 0.2635 MDMin: 157 10:33:41 -1210.620821 0.3173 MDMin: 158 10:33:44 -1210.622571 0.2454 MDMin: 159 10:33:48 -1210.622346 0.2417 MDMin: 160 10:33:50 -1210.621630 0.1963 MDMin: 161 10:33:51 -1210.621100 0.2190 MDMin: 162 10:33:52 -1210.621622 0.1255 MDMin: 163 10:33:53 -1210.621190 0.0880 MDMin: 164 10:33:54 -1210.620463 0.0790 MDMin: 165 10:33:57 -1210.619488 0.2090 MDMin: 166 10:34:00 -1210.619663 0.0249 MDMin: 167 10:34:02 -1210.619257 0.0222 MDMin: 168 10:34:07 -1210.618613 0.0192 MDMin: 169 10:34:10 -1210.617727 0.0595 MDMin: 170 10:34:13 -1210.616685 0.2097 MDMin: 171 10:34:17 -1210.616870 0.0363 MDMin: 172 10:34:19 -1210.616406 0.0631 MDMin: 173 10:34:22 -1210.616014 0.0807 MDMin: 174 10:34:24 -1210.615834 0.0359 MDMin: 175 10:34:25 -1210.615531 0.0303 MDMin: 176 10:34:27 -1210.615106 0.0510 MDMin: 177 10:34:28 -1210.614675 0.0807 MDMin: 178 10:34:29 -1210.614470 0.0470 MDMin: 179 10:34:32 -1210.614236 0.0260 MDMin: 180 10:34:33 -1210.613882 0.0365 MDMin: 181 10:34:35 -1210.613450 0.0626 MDMin: 182 10:34:38 -1210.613155 0.0679 MDMin: 183 10:34:40 -1210.612987 0.0197 MDMin: 184 10:34:42 -1210.612687 0.0234 MDMin: 185 10:34:45 -1210.612257 0.0423 MDMin: 186 10:34:46 -1210.611845 0.0797 MDMin: 187 10:34:47 -1210.611685 0.0282 MDMin: 188 10:34:49 -1210.611459 0.0213 MDMin: 189 10:34:52 -1210.611110 0.0301 MDMin: 190 10:34:55 -1210.610710 0.0606 MDMin: 191 10:34:58 -1210.610468 0.0526 MDMin: 192 10:34:59 -1210.610321 0.0154 MDMin: 193 10:35:00 -1210.610039 0.0159 MDMin: 194 10:35:01 -1210.609635 0.0358 MDMin: 195 10:35:02 -1210.609233 0.0726 MDMin: 196 10:35:03 -1210.609095 0.0262 MDMin: 197 10:35:05 -1210.608901 0.0149 MDMin: 198 10:35:07 -1210.608595 0.0242 MDMin: 199 10:35:09 -1210.608219 0.0481 MDMin: 200 10:35:13 -1210.607979 0.0537 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.595813 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7927684885064537 Migration Energy: 0.9119072965454507 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:25 -2096.959076 1.3335 MDMin: 1 10:35:27 -2097.083611 1.1930 MDMin: 2 10:35:29 -2097.290028 0.6698 MDMin: 3 10:35:30 -2097.379208 1.0899 MDMin: 4 10:35:33 -2097.399564 1.3776 MDMin: 5 10:35:36 -2097.410014 0.9577 MDMin: 6 10:35:39 -2097.421008 0.6648 MDMin: 7 10:35:42 -2097.429919 0.5752 MDMin: 8 10:35:45 -2097.437927 0.3149 MDMin: 9 10:35:49 -2097.444455 0.3610 MDMin: 10 10:35:51 -2097.449522 0.5446 MDMin: 11 10:35:52 -2097.447059 0.6009 MDMin: 12 10:35:53 -2097.453794 0.5660 MDMin: 13 10:35:55 -2097.456537 0.4517 MDMin: 14 10:35:57 -2097.458300 0.4309 MDMin: 15 10:36:00 -2097.458589 0.3613 MDMin: 16 10:36:01 -2097.462674 0.2073 MDMin: 17 10:36:02 -2097.463195 0.2139 MDMin: 18 10:36:03 -2097.462439 0.2169 MDMin: 19 10:36:05 -2097.460837 0.2963 MDMin: 20 10:36:07 -2097.463753 0.1615 MDMin: 21 10:36:08 -2097.464679 0.1398 MDMin: 22 10:36:09 -2097.464728 0.1527 MDMin: 23 10:36:11 -2097.464057 0.2375 MDMin: 24 10:36:12 -2097.464067 0.2645 MDMin: 25 10:36:13 -2097.465097 0.3216 MDMin: 26 10:36:15 -2097.465865 0.3131 MDMin: 27 10:36:17 -2097.465544 0.2788 MDMin: 28 10:36:18 -2097.467603 0.1648 MDMin: 29 10:36:19 -2097.469276 0.1270 MDMin: 30 10:36:20 -2097.469592 0.0831 MDMin: 31 10:36:22 -2097.469428 0.1499 MDMin: 32 10:36:22 -2097.469753 0.0928 MDMin: 33 10:36:23 -2097.470478 0.0379 MDMin: 34 10:36:25 -2097.470582 0.0357 MDMin: 35 10:36:27 -2097.470612 0.0563 MDMin: 36 10:36:29 -2097.470071 0.0984 MDMin: 37 10:36:32 -2097.470142 0.1184 MDMin: 38 10:36:35 -2097.470600 0.0484 MDMin: 39 10:36:37 -2097.470543 0.0423 MDMin: 40 10:36:38 -2097.470369 0.0644 MDMin: 41 10:36:39 -2097.470103 0.0682 MDMin: 42 10:36:40 -2097.470246 0.0519 MDMin: 43 10:36:41 -2097.470210 0.0349 MDMin: 44 10:36:44 -2097.470062 0.0423 MDMin: 45 10:36:48 -2097.469800 0.0499 MDMin: 46 10:36:51 -2097.469667 0.0662 MDMin: 47 10:36:53 -2097.469732 0.0223 MDMin: 48 10:36:55 -2097.469602 0.0251 MDMin: 49 10:36:57 -2097.469375 0.0277 MDMin: 50 10:36:59 -2097.469053 0.0656 MDMin: 51 10:37:02 -2097.469066 0.0294 MDMin: 52 10:37:03 -2097.469009 0.0238 MDMin: 53 10:37:06 -2097.468843 0.0168 MDMin: 54 10:37:07 -2097.468593 0.0439 MDMin: 55 10:37:09 -2097.468311 0.0523 MDMin: 56 10:37:11 -2097.468336 0.0322 MDMin: 57 10:37:12 -2097.468219 0.0172 MDMin: 58 10:37:13 -2097.468025 0.0337 MDMin: 59 10:37:14 -2097.467366 0.1762 MDMin: 60 10:37:16 -2097.468762 0.0902 MDMin: 61 10:37:18 -2097.470999 0.1089 MDMin: 62 10:37:20 -2097.473604 0.0826 MDMin: 63 10:37:23 -2097.473386 0.1975 MDMin: 64 10:37:25 -2097.475319 0.0759 MDMin: 65 10:37:26 -2097.475606 0.0953 MDMin: 66 10:37:27 -2097.476003 0.0676 MDMin: 67 10:37:29 -2097.476167 0.0544 MDMin: 68 10:37:31 -2097.476284 0.0524 MDMin: 69 10:37:33 -2097.476497 0.0452 MDMin: 70 10:37:35 -2097.475979 0.0745 MDMin: 71 10:37:36 -2097.476355 0.0651 MDMin: 72 10:37:38 -2097.477055 0.0459 MDMin: 73 10:37:40 -2097.477098 0.0430 MDMin: 74 10:37:42 -2097.476781 0.0649 MDMin: 75 10:37:42 -2097.477210 0.0599 MDMin: 76 10:37:43 -2097.477296 0.0483 MDMin: 77 10:37:45 -2097.477367 0.0438 MDMin: 78 10:37:47 -2097.477363 0.0364 MDMin: 79 10:37:49 -2097.476782 0.0690 MDMin: 80 10:37:50 -2097.477546 0.0577 MDMin: 81 10:37:51 -2097.477642 0.0746 MDMin: 82 10:37:52 -2097.477657 0.0991 MDMin: 83 10:37:53 -2097.477383 0.1477 MDMin: 84 10:37:54 -2097.476599 0.2247 MDMin: 85 10:37:55 -2097.477743 0.2797 MDMin: 86 10:37:57 -2097.476196 0.2183 MDMin: 87 10:37:59 -2097.471706 0.3311 MDMin: 88 10:38:00 -2097.477535 0.0969 MDMin: 89 10:38:01 -2097.477460 0.0709 MDMin: 90 10:38:04 -2097.477064 0.0379 MDMin: 91 10:38:05 -2097.476265 0.1072 MDMin: 92 10:38:06 -2097.473613 0.2498 MDMin: 93 10:38:07 -2097.475628 0.1443 MDMin: 94 10:38:08 -2097.476230 0.1188 MDMin: 95 10:38:09 -2097.476141 0.0594 MDMin: 96 10:38:11 -2097.475826 0.0318 MDMin: 97 10:38:12 -2097.475326 0.0696 MDMin: 98 10:38:13 -2097.474369 0.1390 MDMin: 99 10:38:14 -2097.475119 0.0288 MDMin: 100 10:38:15 -2097.474829 0.0251 MDMin: 101 10:38:16 -2097.473987 0.0977 MDMin: 102 10:38:17 -2097.474649 0.0754 MDMin: 103 10:38:18 -2097.475112 0.0498 MDMin: 104 10:38:19 -2097.474976 0.0441 MDMin: 105 10:38:20 -2097.474588 0.0341 MDMin: 106 10:38:21 -2097.473695 0.0889 MDMin: 107 10:38:22 -2097.474120 0.0335 MDMin: 108 10:38:24 -2097.473903 0.0302 MDMin: 109 10:38:26 -2097.473203 0.0876 MDMin: 110 10:38:27 -2097.473677 0.0334 MDMin: 111 10:38:28 -2097.473390 0.0777 MDMin: 112 10:38:29 -2097.473587 0.0375 MDMin: 113 10:38:31 -2097.473396 0.0339 MDMin: 114 10:38:33 -2097.472896 0.0818 MDMin: 115 10:38:34 -2097.473116 0.0351 MDMin: 116 10:38:36 -2097.472897 0.0316 MDMin: 117 10:38:37 -2097.472368 0.0840 MDMin: 118 10:38:37 -2097.472637 0.0432 MDMin: 119 10:38:38 -2097.472367 0.0501 MDMin: 120 10:38:39 -2097.471799 0.0855 MDMin: 121 10:38:39 -2097.472141 0.0829 MDMin: 122 10:38:40 -2097.471766 0.1093 MDMin: 123 10:38:41 -2097.471167 0.1630 MDMin: 124 10:38:42 -2097.471582 0.2397 MDMin: 125 10:38:45 -2097.471091 0.3301 MDMin: 126 10:38:46 -2097.470378 0.3401 MDMin: 127 10:38:47 -2097.469142 0.1238 MDMin: 128 10:38:48 -2097.469632 0.2084 MDMin: 129 10:38:49 -2097.469742 0.1790 MDMin: 130 10:38:50 -2097.470262 0.0833 MDMin: 131 10:38:52 -2097.470011 0.0605 MDMin: 132 10:38:52 -2097.469606 0.0912 MDMin: 133 10:38:53 -2097.469228 0.0567 MDMin: 134 10:38:54 -2097.468885 0.0694 MDMin: 135 10:38:56 -2097.468442 0.0402 MDMin: 136 10:38:57 -2097.467920 0.0766 MDMin: 137 10:38:58 -2097.467441 0.0570 MDMin: 138 10:38:58 -2097.467055 0.0587 MDMin: 139 10:38:59 -2097.466612 0.0358 MDMin: 140 10:39:00 -2097.466080 0.0606 MDMin: 141 10:39:01 -2097.465558 0.0568 MDMin: 142 10:39:01 -2097.465152 0.0549 MDMin: 143 10:39:03 -2097.464745 0.0341 MDMin: 144 10:39:04 -2097.464248 0.0481 MDMin: 145 10:39:05 -2097.463703 0.1081 MDMin: 146 10:39:05 -2097.464396 0.0309 MDMin: 147 10:39:06 -2097.464132 0.0243 MDMin: 148 10:39:08 -2097.463594 0.0983 MDMin: 149 10:39:09 -2097.464174 0.0288 MDMin: 150 10:39:10 -2097.463864 0.0311 MDMin: 151 10:39:11 -2097.463281 0.0913 MDMin: 152 10:39:12 -2097.463770 0.0405 MDMin: 153 10:39:12 -2097.463424 0.0462 MDMin: 154 10:39:13 -2097.462818 0.0582 MDMin: 155 10:39:14 -2097.461878 0.0960 MDMin: 156 10:39:15 -2097.462780 0.1067 MDMin: 157 10:39:15 -2097.462357 0.1387 MDMin: 158 10:39:16 -2097.461760 0.1818 MDMin: 159 10:39:17 -2097.462207 0.2228 MDMin: 160 10:39:17 -2097.461728 0.2484 MDMin: 161 10:39:18 -2097.460673 0.2865 MDMin: 162 10:39:19 -2097.461500 0.2322 MDMin: 163 10:39:19 -2097.461796 0.1803 MDMin: 164 10:39:20 -2097.461414 0.1389 MDMin: 165 10:39:20 -2097.460813 0.1538 MDMin: 166 10:39:21 -2097.460638 0.1171 MDMin: 167 10:39:22 -2097.460371 0.0546 MDMin: 168 10:39:22 -2097.459848 0.0746 MDMin: 169 10:39:24 -2097.459177 0.1039 MDMin: 170 10:39:25 -2097.458734 0.1165 MDMin: 171 10:39:26 -2097.458507 0.0320 MDMin: 172 10:39:26 -2097.458033 0.0435 MDMin: 173 10:39:27 -2097.457360 0.0681 MDMin: 174 10:39:27 -2097.456694 0.1305 MDMin: 175 10:39:28 -2097.456485 0.0440 MDMin: 176 10:39:28 -2097.456124 0.0343 MDMin: 177 10:39:29 -2097.455571 0.0460 MDMin: 178 10:39:30 -2097.454913 0.0947 MDMin: 179 10:39:31 -2097.454533 0.0833 MDMin: 180 10:39:31 -2097.454323 0.0194 MDMin: 181 10:39:32 -2097.453880 0.0204 MDMin: 182 10:39:33 -2097.453220 0.0452 MDMin: 183 10:39:33 -2097.452493 0.1059 MDMin: 184 10:39:34 -2097.452264 0.0522 MDMin: 185 10:39:34 -2097.452039 0.0153 MDMin: 186 10:39:35 -2097.451598 0.0189 MDMin: 187 10:39:35 -2097.450962 0.0433 MDMin: 188 10:39:36 -2097.450293 0.1032 MDMin: 189 10:39:36 -2097.450119 0.0355 MDMin: 190 10:39:36 -2097.449861 0.0168 MDMin: 191 10:39:37 -2097.449425 0.0255 MDMin: 192 10:39:37 -2097.448848 0.0542 MDMin: 193 10:39:38 -2097.448408 0.0838 MDMin: 194 10:39:38 -2097.448270 0.0130 MDMin: 195 10:39:39 -2097.447908 0.0132 MDMin: 196 10:39:39 -2097.447344 0.0134 MDMin: 197 10:39:40 -2097.446606 0.0449 MDMin: 198 10:39:40 -2097.445989 0.1151 MDMin: 199 10:39:41 -2097.445951 0.0286 MDMin: 200 10:39:41 -2097.445570 0.0450 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2097.434007 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7914196537667522 Migration Energy: 0.9051387811537097 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:39:45 -3334.622966 1.3334 MDMin: 1 10:39:45 -3334.747717 1.1936 MDMin: 2 10:39:46 -3334.954397 0.6697 MDMin: 3 10:39:46 -3335.043700 1.0890 MDMin: 4 10:39:47 -3335.064141 1.3765 MDMin: 5 10:39:47 -3335.074600 0.9560 MDMin: 6 10:39:48 -3335.085654 0.6656 MDMin: 7 10:39:48 -3335.094580 0.5757 MDMin: 8 10:39:49 -3335.102590 0.3164 MDMin: 9 10:39:49 -3335.109093 0.3631 MDMin: 10 10:39:50 -3335.114116 0.5464 MDMin: 11 10:39:50 -3335.111824 0.6002 MDMin: 12 10:39:51 -3335.118371 0.5664 MDMin: 13 10:39:51 -3335.121156 0.4511 MDMin: 14 10:39:52 -3335.122961 0.4285 MDMin: 15 10:39:52 -3335.123247 0.3599 MDMin: 16 10:39:53 -3335.127370 0.2090 MDMin: 17 10:39:53 -3335.127958 0.2146 MDMin: 18 10:39:54 -3335.127275 0.2163 MDMin: 19 10:39:54 -3335.125737 0.2951 MDMin: 20 10:39:55 -3335.128683 0.1601 MDMin: 21 10:39:55 -3335.129618 0.1387 MDMin: 22 10:39:56 -3335.129687 0.1472 MDMin: 23 10:39:56 -3335.129033 0.2365 MDMin: 24 10:39:57 -3335.129113 0.2529 MDMin: 25 10:39:57 -3335.130203 0.3159 MDMin: 26 10:39:58 -3335.130898 0.3215 MDMin: 27 10:39:58 -3335.130312 0.2837 MDMin: 28 10:39:59 -3335.131963 0.1866 MDMin: 29 10:39:59 -3335.134245 0.1344 MDMin: 30 10:40:00 -3335.134550 0.0879 MDMin: 31 10:40:00 -3335.134358 0.1465 MDMin: 32 10:40:01 -3335.134104 0.1353 MDMin: 33 10:40:01 -3335.135366 0.0383 MDMin: 34 10:40:02 -3335.135449 0.0409 MDMin: 35 10:40:02 -3335.135478 0.0446 MDMin: 36 10:40:03 -3335.135138 0.0950 MDMin: 37 10:40:03 -3335.133789 0.1698 MDMin: 38 10:40:04 -3335.135104 0.0603 MDMin: 39 10:40:04 -3335.134994 0.0879 MDMin: 40 10:40:05 -3335.135163 0.0432 MDMin: 41 10:40:05 -3335.135066 0.0399 MDMin: 42 10:40:06 -3335.134840 0.0402 MDMin: 43 10:40:06 -3335.134498 0.0872 MDMin: 44 10:40:07 -3335.134647 0.0297 MDMin: 45 10:40:07 -3335.134581 0.0291 MDMin: 46 10:40:08 -3335.134401 0.0237 MDMin: 47 10:40:08 -3335.134112 0.0587 MDMin: 48 10:40:09 -3335.133949 0.0511 MDMin: 49 10:40:09 -3335.134004 0.0217 MDMin: 50 10:40:10 -3335.133854 0.0164 MDMin: 51 10:40:10 -3335.133613 0.0333 MDMin: 52 10:40:11 -3335.133253 0.0539 MDMin: 53 10:40:11 -3335.133203 0.0494 MDMin: 54 10:40:12 -3335.133192 0.0179 MDMin: 55 10:40:12 -3335.133029 0.0198 MDMin: 56 10:40:13 -3335.132776 0.0168 MDMin: 57 10:40:13 -3335.132407 0.0603 MDMin: 58 10:40:14 -3335.131865 0.1989 MDMin: 59 10:40:14 -3335.133076 0.0966 MDMin: 60 10:40:15 -3335.135137 0.0956 MDMin: 61 10:40:15 -3335.137771 0.0642 MDMin: 62 10:40:16 -3335.138951 0.1474 MDMin: 63 10:40:16 -3335.140176 0.0628 MDMin: 64 10:40:17 -3335.140561 0.0798 MDMin: 65 10:40:17 -3335.140835 0.0544 MDMin: 66 10:40:18 -3335.140732 0.0637 MDMin: 67 10:40:18 -3335.141063 0.0507 MDMin: 68 10:40:19 -3335.141053 0.0624 MDMin: 69 10:40:19 -3335.141174 0.0500 MDMin: 70 10:40:19 -3335.141259 0.0458 MDMin: 71 10:40:20 -3335.140984 0.0661 MDMin: 72 10:40:20 -3335.141407 0.0615 MDMin: 73 10:40:21 -3335.141539 0.0487 MDMin: 74 10:40:21 -3335.141617 0.0450 MDMin: 75 10:40:22 -3335.141676 0.0374 MDMin: 76 10:40:22 -3335.141133 0.0670 MDMin: 77 10:40:23 -3335.141771 0.0601 MDMin: 78 10:40:23 -3335.142045 0.0556 MDMin: 79 10:40:24 -3335.142111 0.0666 MDMin: 80 10:40:24 -3335.141946 0.0908 MDMin: 81 10:40:25 -3335.142295 0.1217 MDMin: 82 10:40:25 -3335.142204 0.1688 MDMin: 83 10:40:25 -3335.141597 0.2414 MDMin: 84 10:40:26 -3335.142473 0.2869 MDMin: 85 10:40:26 -3335.141967 0.2212 MDMin: 86 10:40:27 -3335.141468 0.1482 MDMin: 87 10:40:27 -3335.142181 0.1361 MDMin: 88 10:40:28 -3335.142561 0.0588 MDMin: 89 10:40:28 -3335.142281 0.0414 MDMin: 90 10:40:29 -3335.141701 0.0327 MDMin: 91 10:40:29 -3335.140398 0.1082 MDMin: 92 10:40:30 -3335.141261 0.0726 MDMin: 93 10:40:30 -3335.141238 0.1060 MDMin: 94 10:40:31 -3335.141731 0.0439 MDMin: 95 10:40:32 -3335.141508 0.0533 MDMin: 96 10:40:32 -3335.140945 0.1034 MDMin: 97 10:40:32 -3335.141334 0.0412 MDMin: 98 10:40:33 -3335.140999 0.0691 MDMin: 99 10:40:33 -3335.141199 0.0433 MDMin: 100 10:40:34 -3335.140981 0.0382 MDMin: 101 10:40:34 -3335.140382 0.0769 MDMin: 102 10:40:35 -3335.140703 0.0399 MDMin: 103 10:40:35 -3335.140473 0.0355 MDMin: 104 10:40:36 -3335.139800 0.0804 MDMin: 105 10:40:36 -3335.140199 0.0377 MDMin: 106 10:40:37 -3335.139933 0.0719 MDMin: 107 10:40:37 -3335.140047 0.0405 MDMin: 108 10:40:38 -3335.139845 0.0365 MDMin: 109 10:40:38 -3335.139366 0.0784 MDMin: 110 10:40:39 -3335.139538 0.0374 MDMin: 111 10:40:39 -3335.139322 0.0338 MDMin: 112 10:40:40 -3335.138801 0.0813 MDMin: 113 10:40:41 -3335.139030 0.0358 MDMin: 114 10:40:41 -3335.138806 0.0322 MDMin: 115 10:40:42 -3335.138232 0.0829 MDMin: 116 10:40:42 -3335.138527 0.0350 MDMin: 117 10:40:43 -3335.138280 0.0349 MDMin: 118 10:40:43 -3335.137638 0.0842 MDMin: 119 10:40:44 -3335.138023 0.0510 MDMin: 120 10:40:44 -3335.137717 0.0611 MDMin: 121 10:40:45 -3335.136982 0.0853 MDMin: 122 10:40:45 -3335.137502 0.1106 MDMin: 123 10:40:46 -3335.137082 0.1547 MDMin: 124 10:40:46 -3335.136279 0.2353 MDMin: 125 10:40:47 -3335.136888 0.3267 MDMin: 126 10:40:47 -3335.136355 0.3428 MDMin: 127 10:40:48 -3335.135344 0.1473 MDMin: 128 10:40:48 -3335.134418 0.1868 MDMin: 129 10:40:49 -3335.134399 0.2744 MDMin: 130 10:40:49 -3335.135707 0.0932 MDMin: 131 10:40:50 -3335.135545 0.1138 MDMin: 132 10:40:50 -3335.135234 0.0580 MDMin: 133 10:40:51 -3335.134853 0.0964 MDMin: 134 10:40:51 -3335.134432 0.0581 MDMin: 135 10:40:52 -3335.134026 0.0830 MDMin: 136 10:40:52 -3335.133604 0.0442 MDMin: 137 10:40:52 -3335.133141 0.0725 MDMin: 138 10:40:53 -3335.132658 0.0507 MDMin: 139 10:40:53 -3335.132206 0.0689 MDMin: 140 10:40:54 -3335.131767 0.0420 MDMin: 141 10:40:54 -3335.131297 0.0589 MDMin: 142 10:40:55 -3335.130799 0.0483 MDMin: 143 10:40:55 -3335.130323 0.0634 MDMin: 144 10:40:56 -3335.129882 0.0464 MDMin: 145 10:40:56 -3335.129431 0.0544 MDMin: 146 10:40:57 -3335.128946 0.0503 MDMin: 147 10:40:57 -3335.128458 0.0653 MDMin: 148 10:40:58 -3335.128001 0.0610 MDMin: 149 10:40:58 -3335.127561 0.0661 MDMin: 150 10:40:59 -3335.126988 0.1173 MDMin: 151 10:40:59 -3335.128072 0.0811 MDMin: 152 10:41:00 -3335.127697 0.1006 MDMin: 153 10:41:00 -3335.126876 0.1354 MDMin: 154 10:41:00 -3335.128049 0.1787 MDMin: 155 10:41:01 -3335.127410 0.2284 MDMin: 156 10:41:02 -3335.127734 0.2547 MDMin: 157 10:41:02 -3335.126776 0.2363 MDMin: 158 10:41:03 -3335.125826 0.2462 MDMin: 159 10:41:03 -3335.126895 0.2314 MDMin: 160 10:41:04 -3335.126621 0.1949 MDMin: 161 10:41:04 -3335.125960 0.1626 MDMin: 162 10:41:05 -3335.125452 0.1702 MDMin: 163 10:41:05 -3335.125541 0.0799 MDMin: 164 10:41:05 -3335.125038 0.0553 MDMin: 165 10:41:06 -3335.124217 0.0355 MDMin: 166 10:41:06 -3335.123095 0.1134 MDMin: 167 10:41:07 -3335.122507 0.1799 MDMin: 168 10:41:07 -3335.122506 0.0712 MDMin: 169 10:41:08 -3335.122056 0.0764 MDMin: 170 10:41:09 -3335.121751 0.0470 MDMin: 171 10:41:09 -3335.121368 0.0395 MDMin: 172 10:41:10 -3335.120873 0.0575 MDMin: 173 10:41:10 -3335.120390 0.0767 MDMin: 174 10:41:11 -3335.120079 0.0538 MDMin: 175 10:41:11 -3335.119765 0.0366 MDMin: 176 10:41:12 -3335.119335 0.0446 MDMin: 177 10:41:12 -3335.118851 0.0667 MDMin: 178 10:41:13 -3335.118484 0.0664 MDMin: 179 10:41:13 -3335.118226 0.0364 MDMin: 180 10:41:14 -3335.117865 0.0350 MDMin: 181 10:41:14 -3335.117407 0.0541 MDMin: 182 10:41:15 -3335.116981 0.0722 MDMin: 183 10:41:15 -3335.116735 0.0431 MDMin: 184 10:41:15 -3335.116442 0.0305 MDMin: 185 10:41:16 -3335.115984 0.1087 MDMin: 186 10:41:16 -3335.117067 0.0338 MDMin: 187 10:41:17 -3335.116889 0.0139 MDMin: 188 10:41:17 -3335.116484 0.0141 MDMin: 189 10:41:18 -3335.115746 0.0976 MDMin: 190 10:41:18 -3335.116685 0.0360 MDMin: 191 10:41:18 -3335.116545 0.0172 MDMin: 192 10:41:19 -3335.116170 0.0144 MDMin: 193 10:41:19 -3335.115546 0.0145 MDMin: 194 10:41:20 -3335.114580 0.0972 MDMin: 195 10:41:20 -3335.115541 0.0239 MDMin: 196 10:41:21 -3335.115410 0.0168 MDMin: 197 10:41:21 -3335.115051 0.0149 MDMin: 198 10:41:22 -3335.114440 0.0150 MDMin: 199 10:41:22 -3335.113590 0.0194 MDMin: 200 10:41:22 -3335.112369 0.1124 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3335.100026 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7908181462380526 Migration Energy: 0.9036735593381309 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9119072965454507, 1.7927684885064537] [6, 0.9051387811537097, 1.7914196537667522] [7, 0.9036735593381309, 1.7908181462380526] [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: [0.9119072965454507, 0.9051387811537097] Fitting Results: (array([0.89584137, 2.00824083]), 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: [0.9051387811537097, 0.9036735593381309] Fitting Results: (array([0.90118153, 0.85476657]), 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: [0.9119072965454507, 0.9051387811537097, 0.9036735593381309] Fitting Results: (array([0.89823535, 1.67342879]), array([1.10609534e-06]), 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: [1.7927684885064537, 1.7914196537667522] Fitting Results: (array([1.78956686, 0.40020371]), 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: [1.7914196537667522, 1.7908181462380526] Fitting Results: (array([1.78979511, 0.35090149]), 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: [1.7927684885064537, 1.7914196537667522, 1.7908181462380526] Fitting Results: (array([1.78966918, 0.38589305]), array([2.0207365e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9011815285336822, 0.002946178484487305] Vacancy Formation Energy: [1.789795109811288, 0.00012592664012789356] 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" 0.9011815285336822 "source-unit" "eV" "source-std-uncert-value" 0.002946178484487305 } "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" 2.945337379079483 "source-unit" "angstrom" } "host-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "host-c" { "source-value" 4.687408042153411 "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" [ "Ti" ] } } { "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" 1.789795109811288 "source-unit" "eV" "source-std-uncert-value" 0.00012592664012789356 } "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" 2.945337379079483 "source-unit" "angstrom" } "host-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "host-c" { "source-value" 4.687408042153411 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.745385452290776 "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" 2.945337379079483 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.945337379079483 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.687408042153411 "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" [ "Ti" ] } } ]