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 Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 diamond [5.429390251636505] 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 12:23:36 -989.164421 1.7148 MDMin: 1 12:23:36 -989.419866 1.3278 MDMin: 2 12:23:37 -989.700536 2.0190 MDMin: 3 12:23:37 -989.766394 1.8143 MDMin: 4 12:23:38 -989.792349 1.4093 MDMin: 5 12:23:38 -989.801503 0.8310 MDMin: 6 12:23:39 -989.809095 0.5497 MDMin: 7 12:23:40 -989.815482 0.7084 MDMin: 8 12:23:40 -989.818904 0.3826 MDMin: 9 12:23:41 -989.821107 0.2922 MDMin: 10 12:23:41 -989.823531 0.2198 MDMin: 11 12:23:42 -989.824876 0.2449 MDMin: 12 12:23:43 -989.825334 0.2543 MDMin: 13 12:23:44 -989.825698 0.3125 MDMin: 14 12:23:45 -989.825853 0.6324 MDMin: 15 12:23:45 -989.825740 0.5476 MDMin: 16 12:23:45 -989.825554 0.6335 MDMin: 17 12:23:45 -989.825101 0.7639 MDMin: 18 12:23:45 -989.824566 0.8423 MDMin: 19 12:23:45 -989.824104 0.8648 MDMin: 20 12:23:46 -989.823583 0.8449 MDMin: 21 12:23:46 -989.822967 0.7778 MDMin: 22 12:23:46 -989.822264 0.6460 MDMin: 23 12:23:46 -989.821707 0.5524 MDMin: 24 12:23:46 -989.821088 0.4672 MDMin: 25 12:23:46 -989.820475 0.4055 MDMin: 26 12:23:46 -989.819931 0.4801 MDMin: 27 12:23:47 -989.819292 0.6155 MDMin: 28 12:23:47 -989.818639 0.6807 MDMin: 29 12:23:48 -989.818057 0.6503 MDMin: 30 12:23:48 -989.817594 0.6282 MDMin: 31 12:23:49 -989.817044 0.5297 MDMin: 32 12:23:50 -989.816204 0.8430 MDMin: 33 12:23:50 -989.815754 0.5033 MDMin: 34 12:23:51 -989.815501 0.3477 MDMin: 35 12:23:52 -989.814752 0.3993 MDMin: 36 12:23:52 -989.814063 0.4124 MDMin: 37 12:23:53 -989.813627 0.2499 MDMin: 38 12:23:53 -989.812996 0.2661 MDMin: 39 12:23:54 -989.812131 0.8018 MDMin: 40 12:23:55 -989.811703 0.3285 MDMin: 41 12:23:55 -989.811474 0.2942 MDMin: 42 12:23:56 -989.810739 0.2923 MDMin: 43 12:23:57 -989.809981 0.2840 MDMin: 44 12:23:57 -989.809567 0.2897 MDMin: 45 12:23:58 -989.809022 0.2673 MDMin: 46 12:23:59 -989.808368 0.3119 MDMin: 47 12:24:00 -989.807939 0.2398 MDMin: 48 12:24:01 -989.807569 0.2609 MDMin: 49 12:24:02 -989.807070 0.3126 MDMin: 50 12:24:03 -989.806776 0.5054 MDMin: 51 12:24:04 -989.806527 0.6888 MDMin: 52 12:24:04 -989.806326 0.6409 MDMin: 53 12:24:05 -989.806141 0.4575 MDMin: 54 12:24:06 -989.805943 0.3185 MDMin: 55 12:24:06 -989.805674 0.3858 MDMin: 56 12:24:07 -989.805391 0.5387 MDMin: 57 12:24:07 -989.805161 0.5632 MDMin: 58 12:24:08 -989.804969 0.4059 MDMin: 59 12:24:09 -989.804762 0.3053 MDMin: 60 12:24:09 -989.804516 0.3350 MDMin: 61 12:24:10 -989.804242 0.4397 MDMin: 62 12:24:11 -989.804008 0.4783 MDMin: 63 12:24:12 -989.803795 0.4166 MDMin: 64 12:24:14 -989.803613 0.2724 MDMin: 65 12:24:15 -989.803371 0.2843 MDMin: 66 12:24:16 -989.803114 0.3809 MDMin: 67 12:24:17 -989.802874 0.4149 MDMin: 68 12:24:18 -989.802693 0.3357 MDMin: 69 12:24:19 -989.802493 0.2576 MDMin: 70 12:24:20 -989.802301 0.2515 MDMin: 71 12:24:21 -989.802066 0.2953 MDMin: 72 12:24:22 -989.801896 0.3405 MDMin: 73 12:24:22 -989.801714 0.3141 MDMin: 74 12:24:23 -989.801634 0.2368 MDMin: 75 12:24:24 -989.801516 0.2349 MDMin: 76 12:24:25 -989.801546 0.2999 MDMin: 77 12:24:25 -989.801603 0.3007 MDMin: 78 12:24:27 -989.801968 0.3109 MDMin: 79 12:24:27 -989.802493 0.3093 MDMin: 80 12:24:28 -989.803724 0.3462 MDMin: 81 12:24:29 -989.806018 0.4237 MDMin: 82 12:24:30 -989.811368 0.6147 MDMin: 83 12:24:31 -989.823228 0.6934 MDMin: 84 12:24:32 -989.857897 1.0311 MDMin: 85 12:24:33 -989.970861 1.5930 MDMin: 86 12:24:34 -990.063708 1.5264 MDMin: 87 12:24:34 -990.068956 0.2914 MDMin: 88 12:24:35 -990.081357 0.3409 MDMin: 89 12:24:36 -990.096437 0.2857 MDMin: 90 12:24:37 -990.106887 0.3144 MDMin: 91 12:24:38 -990.114157 0.2795 MDMin: 92 12:24:38 -990.119526 0.2671 MDMin: 93 12:24:38 -990.125960 0.2907 MDMin: 94 12:24:39 -990.129021 0.3160 MDMin: 95 12:24:39 -990.135364 0.2959 MDMin: 96 12:24:39 -990.128509 0.4296 MDMin: 97 12:24:40 -990.141900 0.3278 MDMin: 98 12:24:40 -990.143834 0.2520 MDMin: 99 12:24:41 -990.144146 0.9202 MDMin: 100 12:24:42 -990.143864 0.4701 MDMin: 101 12:24:43 -990.142350 0.4197 MDMin: 102 12:24:44 -990.150559 0.4051 MDMin: 103 12:24:45 -990.151613 0.2604 MDMin: 104 12:24:45 -990.150735 0.7780 MDMin: 105 12:24:46 -990.149659 0.4199 MDMin: 106 12:24:47 -990.152581 0.2938 MDMin: 107 12:24:47 -990.147700 0.9696 MDMin: 108 12:24:48 -990.151465 0.4179 MDMin: 109 12:24:49 -990.154139 0.2947 MDMin: 110 12:24:50 -990.150978 1.0768 MDMin: 111 12:24:50 -990.148474 0.4122 MDMin: 112 12:24:51 -990.155583 0.2556 MDMin: 113 12:24:52 -990.155880 0.4072 MDMin: 114 12:24:53 -990.154839 0.3506 MDMin: 115 12:24:54 -990.152942 0.4013 MDMin: 116 12:24:54 -990.156489 0.5404 MDMin: 117 12:24:55 -990.156648 0.3037 MDMin: 118 12:24:55 -990.154658 0.7224 MDMin: 119 12:24:56 -990.153333 0.3951 MDMin: 120 12:24:56 -990.154825 0.2835 MDMin: 121 12:24:57 -990.150340 1.0708 MDMin: 122 12:24:58 -990.143672 0.4360 MDMin: 123 12:24:58 -990.153971 0.2902 MDMin: 124 12:24:59 -990.154273 0.4637 MDMin: 125 12:25:00 -990.150923 0.3938 MDMin: 126 12:25:01 -990.154775 0.3866 MDMin: 127 12:25:02 -990.154782 0.2890 MDMin: 128 12:25:03 -990.153128 0.6587 MDMin: 129 12:25:04 -990.152056 0.3797 MDMin: 130 12:25:04 -990.153670 0.2673 MDMin: 131 12:25:06 -990.135270 1.1911 MDMin: 132 12:25:06 -990.147115 0.5048 MDMin: 133 12:25:07 -990.150645 0.3397 MDMin: 134 12:25:07 -990.142910 1.0339 MDMin: 135 12:25:07 -990.151083 0.3491 MDMin: 136 12:25:07 -990.152214 0.2283 MDMin: 137 12:25:08 -990.142024 0.8465 MDMin: 138 12:25:08 -990.148792 0.5106 MDMin: 139 12:25:09 -990.151039 0.2928 MDMin: 140 12:25:10 -990.149425 0.8703 MDMin: 141 12:25:11 -990.142412 0.5089 MDMin: 142 12:25:12 -990.151484 0.3231 MDMin: 143 12:25:12 -990.151368 0.1674 MDMin: 144 12:25:13 -990.149075 0.3793 MDMin: 145 12:25:14 -990.151383 0.4358 MDMin: 146 12:25:15 -990.151322 0.3042 MDMin: 147 12:25:16 -990.150106 0.5661 MDMin: 148 12:25:17 -990.149057 0.3659 MDMin: 149 12:25:18 -990.149108 0.3810 MDMin: 150 12:25:19 -990.149539 0.4398 MDMin: 151 12:25:19 -990.150196 0.3057 MDMin: 152 12:25:20 -990.150461 0.6339 MDMin: 153 12:25:20 -990.149560 0.3756 MDMin: 154 12:25:21 -990.150529 0.2067 MDMin: 155 12:25:22 -990.138339 1.0541 MDMin: 156 12:25:22 -990.147763 0.4760 MDMin: 157 12:25:23 -990.149069 0.3268 MDMin: 158 12:25:25 -990.141326 1.1196 MDMin: 159 12:25:26 -990.145108 0.3872 MDMin: 160 12:25:28 -990.146396 0.2825 MDMin: 161 12:25:29 -990.138829 0.9934 MDMin: 162 12:25:29 -990.143435 0.4227 MDMin: 163 12:25:30 -990.145572 0.2987 MDMin: 164 12:25:31 -990.136598 1.2427 MDMin: 165 12:25:32 -990.142284 0.4380 MDMin: 166 12:25:33 -990.144465 0.3071 MDMin: 167 12:25:34 -990.131226 1.2342 MDMin: 168 12:25:35 -990.141693 0.4289 MDMin: 169 12:25:36 -990.143704 0.3029 MDMin: 170 12:25:36 -990.124803 1.2342 MDMin: 171 12:25:37 -990.140653 0.4337 MDMin: 172 12:25:39 -990.140446 0.3501 MDMin: 173 12:25:39 -990.144088 0.5553 MDMin: 174 12:25:40 -990.144240 0.3084 MDMin: 175 12:25:41 -990.142441 0.7176 MDMin: 176 12:25:42 -990.141256 0.3964 MDMin: 177 12:25:43 -990.142931 0.2856 MDMin: 178 12:25:44 -990.125802 1.2723 MDMin: 179 12:25:45 -990.136687 0.5015 MDMin: 180 12:25:46 -990.140020 0.3394 MDMin: 181 12:25:48 -990.121431 1.2241 MDMin: 182 12:25:48 -990.138670 0.3714 MDMin: 183 12:25:49 -990.142172 0.3139 MDMin: 184 12:25:50 -990.142357 0.2496 MDMin: 185 12:25:51 -990.141981 0.9641 MDMin: 186 12:25:52 -990.141455 0.4458 MDMin: 187 12:25:53 -990.139626 0.3645 MDMin: 188 12:25:54 -990.141756 0.5077 MDMin: 189 12:25:54 -990.141969 0.2938 MDMin: 190 12:25:55 -990.140944 0.4685 MDMin: 191 12:25:56 -990.141748 0.3251 MDMin: 192 12:25:57 -990.141559 0.1703 MDMin: 193 12:25:58 -990.133482 0.4529 MDMin: 194 12:25:59 -990.137334 0.2851 MDMin: 195 12:26:00 -990.140290 0.1952 MDMin: 196 12:26:00 -990.134751 0.7856 MDMin: 197 12:26:01 -990.127777 0.3650 MDMin: 198 12:26:02 -990.138694 0.3326 MDMin: 199 12:26:02 -990.140069 0.1665 MDMin: 200 12:26:03 -990.127784 0.6433 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 990.475309 Iterations: 14 Function evaluations: 28 Formation Energy: 3.140803430001597 Migration Energy: 0.6198836130364498 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:26:08 -2357.974882 1.7152 MDMin: 1 12:26:08 -2358.230046 1.3280 MDMin: 2 12:26:10 -2358.510952 2.0217 MDMin: 3 12:26:11 -2358.576680 1.8040 MDMin: 4 12:26:12 -2358.602625 1.4071 MDMin: 5 12:26:13 -2358.611780 0.8276 MDMin: 6 12:26:14 -2358.619301 0.5527 MDMin: 7 12:26:15 -2358.625734 0.7043 MDMin: 8 12:26:16 -2358.629243 0.3817 MDMin: 9 12:26:17 -2358.631510 0.2926 MDMin: 10 12:26:18 -2358.634036 0.2222 MDMin: 11 12:26:19 -2358.635530 0.2466 MDMin: 12 12:26:20 -2358.636056 0.2282 MDMin: 13 12:26:22 -2358.636505 0.3129 MDMin: 14 12:26:22 -2358.636773 0.6248 MDMin: 15 12:26:24 -2358.636735 0.5468 MDMin: 16 12:26:25 -2358.636626 0.6223 MDMin: 17 12:26:26 -2358.636250 0.7643 MDMin: 18 12:26:28 -2358.635550 0.8626 MDMin: 19 12:26:29 -2358.635097 0.8631 MDMin: 20 12:26:30 -2358.634835 0.8463 MDMin: 21 12:26:30 -2358.634028 1.2639 MDMin: 22 12:26:32 -2358.633417 0.5837 MDMin: 23 12:26:33 -2358.632860 0.4710 MDMin: 24 12:26:34 -2358.631958 0.3427 MDMin: 25 12:26:35 -2358.631154 0.5273 MDMin: 26 12:26:36 -2358.630486 0.4509 MDMin: 27 12:26:37 -2358.629935 0.5436 MDMin: 28 12:26:38 -2358.629158 0.6211 MDMin: 29 12:26:40 -2358.628596 0.6433 MDMin: 30 12:26:41 -2358.628246 0.5916 MDMin: 31 12:26:43 -2358.627580 0.5795 MDMin: 32 12:26:44 -2358.627037 0.5319 MDMin: 33 12:26:45 -2358.626457 0.6238 MDMin: 34 12:26:46 -2358.625936 0.4331 MDMin: 35 12:26:46 -2358.625605 0.3936 MDMin: 36 12:26:48 -2358.624945 0.3635 MDMin: 37 12:26:49 -2358.624470 0.3145 MDMin: 38 12:26:50 -2358.624174 0.2995 MDMin: 39 12:26:51 -2358.623762 0.3051 MDMin: 40 12:26:52 -2358.623334 0.2831 MDMin: 41 12:26:52 -2358.622908 0.2629 MDMin: 42 12:26:54 -2358.622558 0.2565 MDMin: 43 12:26:55 -2358.622101 0.2310 MDMin: 44 12:26:56 -2358.621702 0.2232 MDMin: 45 12:26:57 -2358.621362 0.2020 MDMin: 46 12:26:58 -2358.620939 0.2612 MDMin: 47 12:26:59 -2358.620529 0.4247 MDMin: 48 12:27:00 -2358.620252 0.4247 MDMin: 49 12:27:00 -2358.619993 0.4071 MDMin: 50 12:27:00 -2358.619722 0.4182 MDMin: 51 12:27:00 -2358.619426 0.4946 MDMin: 52 12:27:01 -2358.619151 0.4817 MDMin: 53 12:27:01 -2358.618921 0.3238 MDMin: 54 12:27:01 -2358.618620 0.3961 MDMin: 55 12:27:01 -2358.618303 0.4879 MDMin: 56 12:27:01 -2358.618052 0.3782 MDMin: 57 12:27:01 -2358.617804 0.3072 MDMin: 58 12:27:02 -2358.617504 0.3678 MDMin: 59 12:27:02 -2358.617204 0.4120 MDMin: 60 12:27:02 -2358.616957 0.3256 MDMin: 61 12:27:02 -2358.616694 0.3191 MDMin: 62 12:27:03 -2358.616401 0.3655 MDMin: 63 12:27:04 -2358.616146 0.3235 MDMin: 64 12:27:05 -2358.615883 0.3193 MDMin: 65 12:27:06 -2358.615617 0.3261 MDMin: 66 12:27:07 -2358.615370 0.2972 MDMin: 67 12:27:09 -2358.615102 0.3280 MDMin: 68 12:27:09 -2358.614837 0.3345 MDMin: 69 12:27:10 -2358.614627 0.2244 MDMin: 70 12:27:11 -2358.614342 0.3029 MDMin: 71 12:27:12 -2358.614070 0.3607 MDMin: 72 12:27:13 -2358.613864 0.2457 MDMin: 73 12:27:14 -2358.613635 0.2579 MDMin: 74 12:27:15 -2358.613376 0.3127 MDMin: 75 12:27:16 -2358.613186 0.2617 MDMin: 76 12:27:17 -2358.612976 0.2828 MDMin: 77 12:27:18 -2358.612810 0.2884 MDMin: 78 12:27:19 -2358.612657 0.2766 MDMin: 79 12:27:21 -2358.612573 0.2684 MDMin: 80 12:27:22 -2358.612520 0.2741 MDMin: 81 12:27:23 -2358.612627 0.3127 MDMin: 82 12:27:24 -2358.612820 0.2575 MDMin: 83 12:27:25 -2358.613434 0.3197 MDMin: 84 12:27:26 -2358.614486 0.3197 MDMin: 85 12:27:27 -2358.616571 0.2815 MDMin: 86 12:27:28 -2358.621815 0.4220 MDMin: 87 12:27:30 -2358.636682 0.6415 MDMin: 88 12:27:31 -2358.682652 1.1595 MDMin: 89 12:27:32 -2358.849759 1.5153 MDMin: 90 12:27:34 -2358.882956 1.6156 MDMin: 91 12:27:35 -2358.888825 0.3418 MDMin: 92 12:27:36 -2358.905259 0.2968 MDMin: 93 12:27:38 -2358.921858 0.3732 MDMin: 94 12:27:39 -2358.929999 0.2652 MDMin: 95 12:27:39 -2358.936664 0.4442 MDMin: 96 12:27:40 -2358.943682 0.3263 MDMin: 97 12:27:41 -2358.946793 0.2300 MDMin: 98 12:27:42 -2358.936805 0.5365 MDMin: 99 12:27:43 -2358.953435 0.3754 MDMin: 100 12:27:44 -2358.956918 0.2729 MDMin: 101 12:27:45 -2358.959955 0.9238 MDMin: 102 12:27:46 -2358.960237 0.4246 MDMin: 103 12:27:47 -2358.955256 0.4279 MDMin: 104 12:27:48 -2358.966195 0.4086 MDMin: 105 12:27:49 -2358.967504 0.2622 MDMin: 106 12:27:50 -2358.967388 0.7392 MDMin: 107 12:27:51 -2358.966310 0.4127 MDMin: 108 12:27:52 -2358.969127 0.2920 MDMin: 109 12:27:53 -2358.965817 1.0529 MDMin: 110 12:27:54 -2358.958707 0.4260 MDMin: 111 12:27:55 -2358.970813 0.2713 MDMin: 112 12:27:56 -2358.971522 0.4753 MDMin: 113 12:27:57 -2358.970698 0.3482 MDMin: 114 12:27:58 -2358.963559 0.4169 MDMin: 115 12:27:59 -2358.972413 0.5271 MDMin: 116 12:28:00 -2358.972719 0.3036 MDMin: 117 12:28:01 -2358.970989 0.7324 MDMin: 118 12:28:02 -2358.969590 0.4046 MDMin: 119 12:28:04 -2358.971587 0.2893 MDMin: 120 12:28:05 -2358.966206 1.1413 MDMin: 121 12:28:06 -2358.959526 0.4572 MDMin: 122 12:28:07 -2358.969993 0.3117 MDMin: 123 12:28:08 -2358.970546 0.5393 MDMin: 124 12:28:09 -2358.966926 0.4128 MDMin: 125 12:28:10 -2358.970904 0.4717 MDMin: 126 12:28:11 -2358.971048 0.3017 MDMin: 127 12:28:12 -2358.969967 0.6340 MDMin: 128 12:28:13 -2358.968740 0.3825 MDMin: 129 12:28:13 -2358.970386 0.2652 MDMin: 130 12:28:14 -2358.957742 1.2209 MDMin: 131 12:28:15 -2358.962277 0.5189 MDMin: 132 12:28:16 -2358.966642 0.3477 MDMin: 133 12:28:17 -2358.962708 1.2187 MDMin: 134 12:28:17 -2358.960473 0.4157 MDMin: 135 12:28:18 -2358.968408 0.1790 MDMin: 136 12:28:19 -2358.968358 0.1297 MDMin: 137 12:28:20 -2358.966043 0.2408 MDMin: 138 12:28:21 -2358.960249 0.4069 MDMin: 139 12:28:22 -2358.967601 0.3143 MDMin: 140 12:28:23 -2358.968609 0.2095 MDMin: 141 12:28:24 -2358.968207 0.3627 MDMin: 142 12:28:25 -2358.967922 0.2985 MDMin: 143 12:28:26 -2358.967714 0.1814 MDMin: 144 12:28:27 -2358.960836 0.4057 MDMin: 145 12:28:28 -2358.968185 0.3221 MDMin: 146 12:28:29 -2358.968125 0.1587 MDMin: 147 12:28:30 -2358.966596 0.3351 MDMin: 148 12:28:32 -2358.966978 0.3644 MDMin: 149 12:28:33 -2358.966752 0.3027 MDMin: 150 12:28:33 -2358.963070 0.4028 MDMin: 151 12:28:34 -2358.966740 0.3405 MDMin: 152 12:28:35 -2358.966994 0.1876 MDMin: 153 12:28:35 -2358.965932 0.5792 MDMin: 154 12:28:36 -2358.965609 0.3344 MDMin: 155 12:28:37 -2358.965392 0.2725 MDMin: 156 12:28:38 -2358.960543 0.4777 MDMin: 157 12:28:39 -2358.963204 0.3975 MDMin: 158 12:28:40 -2358.964992 0.2478 MDMin: 159 12:28:41 -2358.957760 1.0789 MDMin: 160 12:28:43 -2358.957316 0.4652 MDMin: 161 12:28:44 -2358.959390 0.3989 MDMin: 162 12:28:45 -2358.962095 0.6144 MDMin: 163 12:28:45 -2358.962170 0.3214 MDMin: 164 12:28:47 -2358.961393 0.3593 MDMin: 165 12:28:47 -2358.960460 0.3323 MDMin: 166 12:28:48 -2358.961668 0.0971 MDMin: 167 12:28:50 -2358.961320 0.1567 MDMin: 168 12:28:50 -2358.956493 0.3946 MDMin: 169 12:28:51 -2358.960821 0.3412 MDMin: 170 12:28:51 -2358.960999 0.1982 MDMin: 171 12:28:52 -2358.958164 0.5605 MDMin: 172 12:28:53 -2358.957246 0.2653 MDMin: 173 12:28:54 -2358.959619 0.2017 MDMin: 174 12:28:55 -2358.942989 0.5185 MDMin: 175 12:28:56 -2358.956412 0.5192 MDMin: 176 12:28:58 -2358.960303 0.3268 MDMin: 177 12:28:59 -2358.958417 0.8184 MDMin: 178 12:29:00 -2358.960019 0.3946 MDMin: 179 12:29:02 -2358.961332 0.2415 MDMin: 180 12:29:03 -2358.956260 1.1930 MDMin: 181 12:29:03 -2358.946741 0.4980 MDMin: 182 12:29:05 -2358.958447 0.3394 MDMin: 183 12:29:06 -2358.953221 0.5814 MDMin: 184 12:29:07 -2358.958926 0.3303 MDMin: 185 12:29:08 -2358.959879 0.1091 MDMin: 186 12:29:09 -2358.949086 0.3892 MDMin: 187 12:29:11 -2358.959987 0.1565 MDMin: 188 12:29:11 -2358.959857 0.1555 MDMin: 189 12:29:13 -2358.951379 0.3786 MDMin: 190 12:29:14 -2358.960230 0.3349 MDMin: 191 12:29:15 -2358.960192 0.1436 MDMin: 192 12:29:16 -2358.958014 0.5591 MDMin: 193 12:29:17 -2358.947395 0.4880 MDMin: 194 12:29:18 -2358.960991 0.3551 MDMin: 195 12:29:19 -2358.961012 0.1434 MDMin: 196 12:29:20 -2358.948608 0.5863 MDMin: 197 12:29:22 -2358.959923 0.2404 MDMin: 198 12:29:23 -2358.960677 0.1603 MDMin: 199 12:29:24 -2358.945062 0.6577 MDMin: 200 12:29:25 -2358.960149 0.2707 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2359.299828 Iterations: 14 Function evaluations: 28 Formation Energy: 3.1406795525067537 Migration Energy: 0.6041161122766425 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:29:31 -4614.659996 1.7161 MDMin: 1 12:29:32 -4614.915254 1.3286 MDMin: 2 12:29:33 -4615.196486 2.0240 MDMin: 3 12:29:34 -4615.262063 1.8003 MDMin: 4 12:29:36 -4615.287977 1.4034 MDMin: 5 12:29:37 -4615.297135 0.8263 MDMin: 6 12:29:38 -4615.304602 0.5542 MDMin: 7 12:29:39 -4615.311009 0.7022 MDMin: 8 12:29:41 -4615.314521 0.3806 MDMin: 9 12:29:42 -4615.316779 0.2920 MDMin: 10 12:29:43 -4615.319295 0.2225 MDMin: 11 12:29:44 -4615.320800 0.2460 MDMin: 12 12:29:46 -4615.321332 0.2260 MDMin: 13 12:29:47 -4615.321786 0.3100 MDMin: 14 12:29:48 -4615.322070 0.6184 MDMin: 15 12:29:49 -4615.322042 0.5435 MDMin: 16 12:29:50 -4615.321945 0.6169 MDMin: 17 12:29:52 -4615.321586 0.7615 MDMin: 18 12:29:53 -4615.320889 0.8634 MDMin: 19 12:29:55 -4615.320394 0.8627 MDMin: 20 12:29:57 -4615.320069 0.8354 MDMin: 21 12:29:57 -4615.319342 0.9887 MDMin: 22 12:29:58 -4615.318780 0.6013 MDMin: 23 12:30:00 -4615.318432 0.5483 MDMin: 24 12:30:01 -4615.317526 0.5878 MDMin: 25 12:30:03 -4615.316763 0.4561 MDMin: 26 12:30:04 -4615.316234 0.6083 MDMin: 27 12:30:05 -4615.315525 0.6824 MDMin: 28 12:30:06 -4615.314693 0.8634 MDMin: 29 12:30:08 -4615.314240 0.6154 MDMin: 30 12:30:09 -4615.313925 0.5737 MDMin: 31 12:30:11 -4615.313115 0.4619 MDMin: 32 12:30:12 -4615.312515 0.4150 MDMin: 33 12:30:14 -4615.312141 0.3749 MDMin: 34 12:30:15 -4615.311228 0.9103 MDMin: 35 12:30:17 -4615.310784 0.4123 MDMin: 36 12:30:18 -4615.310564 0.3288 MDMin: 37 12:30:19 -4615.309790 0.3656 MDMin: 38 12:30:21 -4615.309110 0.2989 MDMin: 39 12:30:22 -4615.308745 0.2884 MDMin: 40 12:30:23 -4615.308038 0.2734 MDMin: 41 12:30:24 -4615.307175 0.6619 MDMin: 42 12:30:25 -4615.306825 0.2604 MDMin: 43 12:30:26 -4615.306629 0.2439 MDMin: 44 12:30:27 -4615.305962 0.2890 MDMin: 45 12:30:27 -4615.305477 0.2120 MDMin: 46 12:30:28 -4615.305206 0.1588 MDMin: 47 12:30:28 -4615.304538 0.3197 MDMin: 48 12:30:29 -4615.304168 0.6855 MDMin: 49 12:30:29 -4615.303981 0.5982 MDMin: 50 12:30:30 -4615.303811 0.3492 MDMin: 51 12:30:31 -4615.303589 0.3139 MDMin: 52 12:30:31 -4615.303297 0.4612 MDMin: 53 12:30:31 -4615.303040 0.5981 MDMin: 54 12:30:32 -4615.302832 0.5572 MDMin: 55 12:30:33 -4615.302660 0.3221 MDMin: 56 12:30:33 -4615.302437 0.2900 MDMin: 57 12:30:34 -4615.302161 0.4006 MDMin: 58 12:30:35 -4615.301903 0.5008 MDMin: 59 12:30:36 -4615.301696 0.4568 MDMin: 60 12:30:36 -4615.301508 0.3087 MDMin: 61 12:30:37 -4615.301289 0.2911 MDMin: 62 12:30:38 -4615.301019 0.3912 MDMin: 63 12:30:38 -4615.300788 0.4500 MDMin: 64 12:30:39 -4615.300573 0.4294 MDMin: 65 12:30:39 -4615.300397 0.3034 MDMin: 66 12:30:40 -4615.300183 0.2827 MDMin: 67 12:30:41 -4615.299955 0.3564 MDMin: 68 12:30:42 -4615.299740 0.3808 MDMin: 69 12:30:42 -4615.299568 0.4012 MDMin: 70 12:30:43 -4615.299398 0.3654 MDMin: 71 12:30:44 -4615.299302 0.2619 MDMin: 72 12:30:46 -4615.299189 0.2993 MDMin: 73 12:30:47 -4615.299221 0.3692 MDMin: 74 12:30:48 -4615.299355 0.3625 MDMin: 75 12:30:49 -4615.299824 0.3584 MDMin: 76 12:30:51 -4615.300740 0.3753 MDMin: 77 12:30:52 -4615.302858 0.4371 MDMin: 78 12:30:53 -4615.307614 0.5600 MDMin: 79 12:30:55 -4615.319761 0.7867 MDMin: 80 12:30:55 -4615.352843 1.0034 MDMin: 81 12:30:56 -4615.453719 1.5736 MDMin: 82 12:30:57 -4615.559709 1.4567 MDMin: 83 12:30:58 -4615.565313 0.3096 MDMin: 84 12:31:00 -4615.576427 0.3560 MDMin: 85 12:31:01 -4615.592379 0.3143 MDMin: 86 12:31:02 -4615.605538 0.4130 MDMin: 87 12:31:03 -4615.611474 0.2662 MDMin: 88 12:31:04 -4615.617225 0.3706 MDMin: 89 12:31:05 -4615.623918 0.4023 MDMin: 90 12:31:07 -4615.626773 0.2317 MDMin: 91 12:31:08 -4615.633414 0.1984 MDMin: 92 12:31:09 -4615.631205 0.6075 MDMin: 93 12:31:11 -4615.641562 0.4366 MDMin: 94 12:31:12 -4615.643395 0.2961 MDMin: 95 12:31:13 -4615.644586 0.7738 MDMin: 96 12:31:15 -4615.645204 0.3838 MDMin: 97 12:31:16 -4615.648724 0.2758 MDMin: 98 12:31:17 -4615.630877 1.0025 MDMin: 99 12:31:18 -4615.647391 0.4545 MDMin: 100 12:31:19 -4615.651720 0.3113 MDMin: 101 12:31:20 -4615.648395 1.0600 MDMin: 102 12:31:22 -4615.653846 0.3670 MDMin: 103 12:31:23 -4615.655932 0.2685 MDMin: 104 12:31:24 -4615.652173 1.1242 MDMin: 105 12:31:25 -4615.643299 0.4664 MDMin: 106 12:31:26 -4615.656314 0.3085 MDMin: 107 12:31:28 -4615.657419 0.5040 MDMin: 108 12:31:29 -4615.652409 0.4151 MDMin: 109 12:31:31 -4615.658706 0.3806 MDMin: 110 12:31:32 -4615.658985 0.2864 MDMin: 111 12:31:33 -4615.657296 0.7477 MDMin: 112 12:31:34 -4615.655933 0.4177 MDMin: 113 12:31:36 -4615.658145 0.2940 MDMin: 114 12:31:37 -4615.643397 1.2099 MDMin: 115 12:31:38 -4615.652979 0.4993 MDMin: 116 12:31:39 -4615.656542 0.3375 MDMin: 117 12:31:40 -4615.654491 1.0605 MDMin: 118 12:31:42 -4615.648471 0.4189 MDMin: 119 12:31:43 -4615.658852 0.2617 MDMin: 120 12:31:44 -4615.658903 0.1464 MDMin: 121 12:31:45 -4615.658178 0.3840 MDMin: 122 12:31:46 -4615.653055 0.4898 MDMin: 123 12:31:47 -4615.657206 0.6346 MDMin: 124 12:31:48 -4615.659252 0.2880 MDMin: 125 12:31:49 -4615.657596 0.4794 MDMin: 126 12:31:51 -4615.656744 0.5077 MDMin: 127 12:31:52 -4615.658979 0.3013 MDMin: 128 12:31:52 -4615.655682 0.4082 MDMin: 129 12:31:53 -4615.659601 0.3481 MDMin: 130 12:31:54 -4615.660255 0.1619 MDMin: 131 12:31:55 -4615.659888 0.6654 MDMin: 132 12:31:56 -4615.659249 0.5263 MDMin: 133 12:31:56 -4615.659104 0.2735 MDMin: 134 12:31:57 -4615.657011 0.4089 MDMin: 135 12:31:58 -4615.657621 0.4608 MDMin: 136 12:31:59 -4615.659563 0.2793 MDMin: 137 12:32:00 -4615.657119 0.5594 MDMin: 138 12:32:01 -4615.657042 0.3807 MDMin: 139 12:32:02 -4615.660009 0.1927 MDMin: 140 12:32:03 -4615.658167 0.4126 MDMin: 141 12:32:04 -4615.657915 0.4826 MDMin: 142 12:32:04 -4615.660445 0.2363 MDMin: 143 12:32:05 -4615.657590 0.6061 MDMin: 144 12:32:06 -4615.657774 0.4963 MDMin: 145 12:32:07 -4615.660506 0.2371 MDMin: 146 12:32:08 -4615.648459 0.4054 MDMin: 147 12:32:10 -4615.659648 0.5278 MDMin: 148 12:32:11 -4615.662264 0.3262 MDMin: 149 12:32:12 -4615.661158 0.5914 MDMin: 150 12:32:14 -4615.660353 0.3702 MDMin: 151 12:32:15 -4615.657281 0.3964 MDMin: 152 12:32:17 -4615.662322 0.3809 MDMin: 153 12:32:18 -4615.662362 0.2464 MDMin: 154 12:32:19 -4615.659714 0.6749 MDMin: 155 12:32:19 -4615.658381 0.4085 MDMin: 156 12:32:20 -4615.660709 0.2887 MDMin: 157 12:32:20 -4615.649848 1.3080 MDMin: 158 12:32:21 -4615.654816 0.5351 MDMin: 159 12:32:21 -4615.658178 0.3567 MDMin: 160 12:32:22 -4615.654701 1.1915 MDMin: 161 12:32:23 -4615.658187 0.3749 MDMin: 162 12:32:23 -4615.659517 0.2781 MDMin: 163 12:32:24 -4615.649081 1.2375 MDMin: 164 12:32:25 -4615.654535 0.4943 MDMin: 165 12:32:25 -4615.657420 0.3369 MDMin: 166 12:32:26 -4615.650733 1.2656 MDMin: 167 12:32:27 -4615.655634 0.4127 MDMin: 168 12:32:27 -4615.657442 0.2981 MDMin: 169 12:32:28 -4615.645753 1.2648 MDMin: 170 12:32:30 -4615.653492 0.4706 MDMin: 171 12:32:31 -4615.656000 0.3262 MDMin: 172 12:32:32 -4615.644007 1.2801 MDMin: 173 12:32:33 -4615.653454 0.4328 MDMin: 174 12:32:34 -4615.655491 0.3078 MDMin: 175 12:32:35 -4615.639171 1.2734 MDMin: 176 12:32:36 -4615.651975 0.4589 MDMin: 177 12:32:37 -4615.654336 0.3204 MDMin: 178 12:32:38 -4615.635601 1.2804 MDMin: 179 12:32:39 -4615.651447 0.4419 MDMin: 180 12:32:40 -4615.653350 0.3592 MDMin: 181 12:32:41 -4615.655031 0.5837 MDMin: 182 12:32:42 -4615.655179 0.3206 MDMin: 183 12:32:42 -4615.653379 0.7289 MDMin: 184 12:32:43 -4615.652109 0.4080 MDMin: 185 12:32:44 -4615.653885 0.2939 MDMin: 186 12:32:44 -4615.642055 1.3164 MDMin: 187 12:32:45 -4615.646998 0.5247 MDMin: 188 12:32:46 -4615.650687 0.3533 MDMin: 189 12:32:47 -4615.640240 1.2664 MDMin: 190 12:32:47 -4615.650159 0.3837 MDMin: 191 12:32:48 -4615.651653 0.2838 MDMin: 192 12:32:49 -4615.630443 1.2634 MDMin: 193 12:32:50 -4615.646794 0.4933 MDMin: 194 12:32:51 -4615.649456 0.3497 MDMin: 195 12:32:52 -4615.651741 0.5197 MDMin: 196 12:32:52 -4615.651905 0.3103 MDMin: 197 12:32:53 -4615.649321 0.8186 MDMin: 198 12:32:53 -4615.647902 0.4308 MDMin: 199 12:32:53 -4615.649992 0.3060 MDMin: 200 12:32:54 -4615.635718 1.2942 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4615.638629 Iterations: 19 Function evaluations: 38 Formation Energy: 3.140639728909264 Migration Energy: 0.949848892088994 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.6198836130364498, 3.140803430001597] [4, 0.6041161122766425, 3.1406795525067537] [5, 0.949848892088994, 3.140639728909264] [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: [0.6198836130364498, 0.6041161122766425] Fitting Results: (array([0.5926101, 0.7363849]), 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: [0.6041161122766425, 0.949848892088994] Fitting Results: (array([ 1.31258492, -45.34200391]), 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: [0.6198836130364498, 0.6041161122766425, 0.949848892088994] Fitting Results: (array([ 0.90127746, -8.7366626 ]), array([0.04162231]), 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: [3.140803430001597, 3.1406795525067537] Fitting Results: (array([3.14058916, 0.00578541]), 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: [3.1406795525067537, 3.140639728909264] Fitting Results: (array([3.14059795, 0.00522277]), 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: [3.140803430001597, 3.1406795525067537, 3.140639728909264] Fitting Results: (array([3.14059292, 0.00566974]), array([6.20588272e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.3125849233675262, 0.4113074675718864] Vacancy Formation Energy: [3.1405979467741907, 5.022330195281199e-06] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.3125849233675262 "source-unit" "eV" "source-std-uncert-value" 0.4113074675718864 } "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" 5.429390251636505 "source-unit" "angstrom" } "host-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "host-c" { "source-value" 5.429390251636505 "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" 3.1405979467741907 "source-unit" "eV" "source-std-uncert-value" 5.022330195281199e-06 } "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" 5.429390251636505 "source-unit" "angstrom" } "host-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "host-c" { "source-value" 5.429390251636505 "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" -36.99482776744881 "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" 5.429390251636505 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429390251636505 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429390251636505 "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" ] } } ]