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: Na LennardJones612_UniversalShifted__MO_959249795837_002 bcc [3.6542743295399998] 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 00:00:17 -1452.209014 5.4841 MDMin: 1 00:00:17 -1453.762717 1.2098 MDMin: 2 00:00:17 -1453.937228 2.2776 MDMin: 3 00:00:17 -1454.162519 1.5039 MDMin: 4 00:00:17 -1454.431702 0.5654 MDMin: 5 00:00:18 -1454.496558 0.4714 MDMin: 6 00:00:18 -1454.447871 1.1656 MDMin: 7 00:00:18 -1454.521774 0.8293 MDMin: 8 00:00:18 -1454.633151 0.3122 MDMin: 9 00:00:18 -1454.651749 0.2791 MDMin: 10 00:00:18 -1454.625410 0.5971 MDMin: 11 00:00:18 -1454.618651 0.6199 MDMin: 12 00:00:18 -1454.692815 0.2473 MDMin: 13 00:00:19 -1454.704976 0.1638 MDMin: 14 00:00:19 -1454.701543 0.3261 MDMin: 15 00:00:19 -1454.689464 0.7041 MDMin: 16 00:00:19 -1454.709379 0.5652 MDMin: 17 00:00:19 -1454.724883 0.2477 MDMin: 18 00:00:19 -1454.728243 0.2297 MDMin: 19 00:00:19 -1454.730342 0.4084 MDMin: 20 00:00:19 -1454.732074 0.5904 MDMin: 21 00:00:19 -1454.733776 0.5403 MDMin: 22 00:00:20 -1454.735053 0.3387 MDMin: 23 00:00:20 -1454.735939 0.2556 MDMin: 24 00:00:20 -1454.736781 0.2869 MDMin: 25 00:00:20 -1454.737569 0.3779 MDMin: 26 00:00:20 -1454.738190 0.4198 MDMin: 27 00:00:20 -1454.738673 0.3777 MDMin: 28 00:00:20 -1454.739066 0.3143 MDMin: 29 00:00:20 -1454.739422 0.2888 MDMin: 30 00:00:20 -1454.739764 0.3269 MDMin: 31 00:00:21 -1454.740063 0.3766 MDMin: 32 00:00:21 -1454.740306 0.3786 MDMin: 33 00:00:21 -1454.740505 0.3530 MDMin: 34 00:00:21 -1454.740678 0.3149 MDMin: 35 00:00:21 -1454.740836 0.3398 MDMin: 36 00:00:21 -1454.740979 0.3580 MDMin: 37 00:00:21 -1454.741100 0.3967 MDMin: 38 00:00:22 -1454.741203 0.3702 MDMin: 39 00:00:22 -1454.741290 0.3701 MDMin: 40 00:00:22 -1454.741368 0.3646 MDMin: 41 00:00:22 -1454.741437 0.3743 MDMin: 42 00:00:22 -1454.741499 0.4062 MDMin: 43 00:00:22 -1454.741551 0.3764 MDMin: 44 00:00:22 -1454.741596 0.3903 MDMin: 45 00:00:22 -1454.741636 0.3469 MDMin: 46 00:00:22 -1454.741671 0.3645 MDMin: 47 00:00:23 -1454.741703 0.3345 MDMin: 48 00:00:23 -1454.741731 0.3422 MDMin: 49 00:00:23 -1454.741756 0.2943 MDMin: 50 00:00:23 -1454.741778 0.2788 MDMin: 51 00:00:23 -1454.741798 0.2882 MDMin: 52 00:00:23 -1454.741817 0.2858 MDMin: 53 00:00:23 -1454.741834 0.3043 MDMin: 54 00:00:23 -1454.741850 0.2908 MDMin: 55 00:00:23 -1454.741864 0.2878 MDMin: 56 00:00:24 -1454.741878 0.2651 MDMin: 57 00:00:24 -1454.741891 0.2704 MDMin: 58 00:00:24 -1454.741904 0.2675 MDMin: 59 00:00:24 -1454.741915 0.2801 MDMin: 60 00:00:24 -1454.741926 0.2648 MDMin: 61 00:00:24 -1454.741936 0.2611 MDMin: 62 00:00:24 -1454.741946 0.2486 MDMin: 63 00:00:24 -1454.741956 0.2638 MDMin: 64 00:00:24 -1454.741965 0.2681 MDMin: 65 00:00:25 -1454.741974 0.2821 MDMin: 66 00:00:25 -1454.741983 0.2701 MDMin: 67 00:00:25 -1454.741992 0.2754 MDMin: 68 00:00:25 -1454.742000 0.2758 MDMin: 69 00:00:25 -1454.742008 0.3025 MDMin: 70 00:00:25 -1454.742016 0.3084 MDMin: 71 00:00:25 -1454.742024 0.3246 MDMin: 72 00:00:25 -1454.742032 0.3161 MDMin: 73 00:00:25 -1454.742040 0.3359 MDMin: 74 00:00:26 -1454.742048 0.3446 MDMin: 75 00:00:26 -1454.742056 0.3800 MDMin: 76 00:00:26 -1454.742064 0.3809 MDMin: 77 00:00:26 -1454.742072 0.4036 MDMin: 78 00:00:26 -1454.742080 0.4003 MDMin: 79 00:00:26 -1454.742088 0.4386 MDMin: 80 00:00:26 -1454.742096 0.4477 MDMin: 81 00:00:26 -1454.742105 0.4901 MDMin: 82 00:00:26 -1454.742113 0.4844 MDMin: 83 00:00:27 -1454.742122 0.5230 MDMin: 84 00:00:27 -1454.742131 0.5236 MDMin: 85 00:00:27 -1454.742140 0.5800 MDMin: 86 00:00:27 -1454.742149 0.5788 MDMin: 87 00:00:27 -1454.742158 0.6307 MDMin: 88 00:00:27 -1454.742168 0.6185 MDMin: 89 00:00:27 -1454.742178 0.6785 MDMin: 90 00:00:27 -1454.742189 0.6709 MDMin: 91 00:00:27 -1454.742199 0.7377 MDMin: 92 00:00:28 -1454.742210 0.7164 MDMin: 93 00:00:28 -1454.742222 0.7788 MDMin: 94 00:00:28 -1454.742234 0.7531 MDMin: 95 00:00:28 -1454.742247 0.8225 MDMin: 96 00:00:28 -1454.742260 0.7903 MDMin: 97 00:00:28 -1454.742273 0.8537 MDMin: 98 00:00:28 -1454.742288 0.8099 MDMin: 99 00:00:28 -1454.742303 0.8702 MDMin: 100 00:00:29 -1454.742319 0.8233 MDMin: 101 00:00:29 -1454.742336 0.8777 MDMin: 102 00:00:29 -1454.742353 0.8210 MDMin: 103 00:00:29 -1454.742372 0.8628 MDMin: 104 00:00:29 -1454.742392 0.8024 MDMin: 105 00:00:29 -1454.742413 0.8355 MDMin: 106 00:00:29 -1454.742435 0.7718 MDMin: 107 00:00:29 -1454.742459 0.7906 MDMin: 108 00:00:29 -1454.742484 0.7241 MDMin: 109 00:00:30 -1454.742511 0.7325 MDMin: 110 00:00:30 -1454.742540 0.6690 MDMin: 111 00:00:30 -1454.742571 0.6685 MDMin: 112 00:00:30 -1454.742604 0.6060 MDMin: 113 00:00:30 -1454.742640 0.5973 MDMin: 114 00:00:30 -1454.742678 0.5405 MDMin: 115 00:00:30 -1454.742718 0.5292 MDMin: 116 00:00:31 -1454.742762 0.4773 MDMin: 117 00:00:31 -1454.742810 0.4617 MDMin: 118 00:00:31 -1454.742861 0.4147 MDMin: 119 00:00:31 -1454.742916 0.3998 MDMin: 120 00:00:31 -1454.742975 0.3598 MDMin: 121 00:00:31 -1454.743039 0.3447 MDMin: 122 00:00:31 -1454.743109 0.3084 MDMin: 123 00:00:31 -1454.743184 0.2945 MDMin: 124 00:00:31 -1454.743265 0.2649 MDMin: 125 00:00:32 -1454.743354 0.2535 MDMin: 126 00:00:32 -1454.743450 0.2271 MDMin: 127 00:00:32 -1454.743554 0.2164 MDMin: 128 00:00:32 -1454.743667 0.1950 MDMin: 129 00:00:32 -1454.743790 0.1920 MDMin: 130 00:00:32 -1454.743924 0.1705 MDMin: 131 00:00:32 -1454.744069 0.1747 MDMin: 132 00:00:32 -1454.744227 0.1490 MDMin: 133 00:00:33 -1454.744400 0.1605 MDMin: 134 00:00:33 -1454.744589 0.1354 MDMin: 135 00:00:33 -1454.744795 0.1506 MDMin: 136 00:00:33 -1454.745019 0.1243 MDMin: 137 00:00:33 -1454.745265 0.1426 MDMin: 138 00:00:33 -1454.745535 0.1185 MDMin: 139 00:00:33 -1454.745831 0.1406 MDMin: 140 00:00:33 -1454.746154 0.1164 MDMin: 141 00:00:33 -1454.746506 0.1399 MDMin: 142 00:00:34 -1454.746893 0.1156 MDMin: 143 00:00:34 -1454.747319 0.1440 MDMin: 144 00:00:34 -1454.747785 0.1195 MDMin: 145 00:00:34 -1454.748293 0.1501 MDMin: 146 00:00:34 -1454.748848 0.1227 MDMin: 147 00:00:34 -1454.749458 0.1587 MDMin: 148 00:00:34 -1454.750128 0.1353 MDMin: 149 00:00:34 -1454.750861 0.1723 MDMin: 150 00:00:35 -1454.751660 0.1522 MDMin: 151 00:00:35 -1454.752533 0.1853 MDMin: 152 00:00:35 -1454.753493 0.1705 MDMin: 153 00:00:35 -1454.754545 0.2041 MDMin: 154 00:00:35 -1454.755696 0.1940 MDMin: 155 00:00:35 -1454.756951 0.2242 MDMin: 156 00:00:35 -1454.758324 0.2167 MDMin: 157 00:00:35 -1454.759831 0.2472 MDMin: 158 00:00:35 -1454.761483 0.2461 MDMin: 159 00:00:36 -1454.763288 0.2759 MDMin: 160 00:00:36 -1454.765258 0.2767 MDMin: 161 00:00:36 -1454.767413 0.3044 MDMin: 162 00:00:36 -1454.769777 0.3113 MDMin: 163 00:00:36 -1454.772367 0.3409 MDMin: 164 00:00:36 -1454.775195 0.3525 MDMin: 165 00:00:36 -1454.778281 0.3788 MDMin: 166 00:00:36 -1454.781657 0.3942 MDMin: 167 00:00:36 -1454.785357 0.4215 MDMin: 168 00:00:37 -1454.789409 0.4454 MDMin: 169 00:00:37 -1454.793834 0.4711 MDMin: 170 00:00:37 -1454.798661 0.4985 MDMin: 171 00:00:37 -1454.803939 0.5215 MDMin: 172 00:00:37 -1454.809714 0.5575 MDMin: 173 00:00:37 -1454.815902 0.5807 MDMin: 174 00:00:37 -1454.822763 0.6233 MDMin: 175 00:00:37 -1454.830159 0.6417 MDMin: 176 00:00:37 -1454.838297 0.6901 MDMin: 177 00:00:38 -1454.847111 0.7062 MDMin: 178 00:00:38 -1454.856712 0.7610 MDMin: 179 00:00:38 -1454.867149 0.7718 MDMin: 180 00:00:38 -1454.878580 0.8292 MDMin: 181 00:00:38 -1454.890927 0.8426 MDMin: 182 00:00:38 -1454.904327 0.9603 MDMin: 183 00:00:38 -1454.918870 1.0778 MDMin: 184 00:00:39 -1454.934652 1.1792 MDMin: 185 00:00:39 -1454.951775 1.2755 MDMin: 186 00:00:39 -1454.970353 1.3478 MDMin: 187 00:00:39 -1454.990514 1.4138 MDMin: 188 00:00:39 -1455.012398 1.4603 MDMin: 189 00:00:39 -1455.036160 1.5028 MDMin: 190 00:00:39 -1455.061952 1.5324 MDMin: 191 00:00:39 -1455.089951 1.6228 MDMin: 192 00:00:39 -1455.120345 1.7127 MDMin: 193 00:00:40 -1455.153350 1.7931 MDMin: 194 00:00:40 -1455.189197 1.8707 MDMin: 195 00:00:40 -1455.228137 1.9449 MDMin: 196 00:00:40 -1455.270427 2.0185 MDMin: 197 00:00:40 -1455.316350 2.0895 MDMin: 198 00:00:40 -1455.366156 2.1560 MDMin: 199 00:00:40 -1455.420142 2.2163 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1455.472868 Iterations: 16 Function evaluations: 32 Formation Energy: 3.94263654986 Migration Energy: 0.830576358497 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:00:43 -2519.847314 5.7314 MDMin: 1 00:00:43 -2521.490383 1.3393 MDMin: 2 00:00:44 -2521.683817 2.4834 MDMin: 3 00:00:44 -2521.938504 1.6095 MDMin: 4 00:00:44 -2522.231969 0.6561 MDMin: 5 00:00:44 -2522.302739 0.5180 MDMin: 6 00:00:44 -2522.272847 1.1642 MDMin: 7 00:00:45 -2522.332978 0.8780 MDMin: 8 00:00:45 -2522.450678 0.3502 MDMin: 9 00:00:45 -2522.475153 0.2660 MDMin: 10 00:00:45 -2522.460648 0.5872 MDMin: 11 00:00:45 -2522.442181 0.6544 MDMin: 12 00:00:46 -2522.521712 0.3088 MDMin: 13 00:00:46 -2522.542451 0.1453 MDMin: 14 00:00:46 -2522.544619 0.2558 MDMin: 15 00:00:46 -2522.512105 0.6559 MDMin: 16 00:00:47 -2522.536194 0.5088 MDMin: 17 00:00:47 -2522.569499 0.2023 MDMin: 18 00:00:47 -2522.576124 0.1498 MDMin: 19 00:00:47 -2522.579164 0.2698 MDMin: 20 00:00:47 -2522.580557 0.5826 MDMin: 21 00:00:48 -2522.584157 0.5845 MDMin: 22 00:00:48 -2522.587559 0.2523 MDMin: 23 00:00:48 -2522.589290 0.1507 MDMin: 24 00:00:48 -2522.591014 0.2106 MDMin: 25 00:00:48 -2522.592635 0.3600 MDMin: 26 00:00:49 -2522.593840 0.4228 MDMin: 27 00:00:49 -2522.594807 0.2802 MDMin: 28 00:00:49 -2522.595587 0.2039 MDMin: 29 00:00:49 -2522.596414 0.2125 MDMin: 30 00:00:50 -2522.597282 0.2854 MDMin: 31 00:00:50 -2522.597995 0.3646 MDMin: 32 00:00:50 -2522.598572 0.3135 MDMin: 33 00:00:50 -2522.599052 0.2644 MDMin: 34 00:00:50 -2522.599508 0.2161 MDMin: 35 00:00:51 -2522.599989 0.3044 MDMin: 36 00:00:51 -2522.600438 0.3292 MDMin: 37 00:00:51 -2522.600799 0.3623 MDMin: 38 00:00:51 -2522.601107 0.2947 MDMin: 39 00:00:51 -2522.601401 0.2867 MDMin: 40 00:00:52 -2522.601684 0.3154 MDMin: 41 00:00:52 -2522.601965 0.3555 MDMin: 42 00:00:52 -2522.602197 0.3770 MDMin: 43 00:00:52 -2522.602411 0.3371 MDMin: 44 00:00:52 -2522.602596 0.3373 MDMin: 45 00:00:53 -2522.602786 0.3185 MDMin: 46 00:00:53 -2522.602961 0.3911 MDMin: 47 00:00:53 -2522.603119 0.4018 MDMin: 48 00:00:53 -2522.603265 0.4110 MDMin: 49 00:00:53 -2522.603398 0.4175 MDMin: 50 00:00:54 -2522.603523 0.4113 MDMin: 51 00:00:54 -2522.603640 0.4729 MDMin: 52 00:00:54 -2522.603749 0.4562 MDMin: 53 00:00:54 -2522.603848 0.5156 MDMin: 54 00:00:55 -2522.603939 0.4592 MDMin: 55 00:00:55 -2522.604023 0.5233 MDMin: 56 00:00:55 -2522.604102 0.4610 MDMin: 57 00:00:55 -2522.604175 0.5399 MDMin: 58 00:00:55 -2522.604242 0.4612 MDMin: 59 00:00:56 -2522.604303 0.5081 MDMin: 60 00:00:56 -2522.604360 0.4128 MDMin: 61 00:00:56 -2522.604413 0.4399 MDMin: 62 00:00:56 -2522.604462 0.3630 MDMin: 63 00:00:56 -2522.604508 0.3663 MDMin: 64 00:00:57 -2522.604551 0.3181 MDMin: 65 00:00:57 -2522.604591 0.2811 MDMin: 66 00:00:57 -2522.604630 0.2819 MDMin: 67 00:00:57 -2522.604666 0.2456 MDMin: 68 00:00:57 -2522.604702 0.2719 MDMin: 69 00:00:58 -2522.604735 0.2402 MDMin: 70 00:00:58 -2522.604767 0.2555 MDMin: 71 00:00:58 -2522.604798 0.2281 MDMin: 72 00:00:58 -2522.604827 0.2476 MDMin: 73 00:00:58 -2522.604856 0.2361 MDMin: 74 00:00:59 -2522.604884 0.2575 MDMin: 75 00:00:59 -2522.604911 0.2427 MDMin: 76 00:00:59 -2522.604937 0.2561 MDMin: 77 00:00:59 -2522.604962 0.2481 MDMin: 78 00:01:00 -2522.604987 0.2724 MDMin: 79 00:01:00 -2522.605011 0.2741 MDMin: 80 00:01:00 -2522.605035 0.2948 MDMin: 81 00:01:00 -2522.605059 0.2897 MDMin: 82 00:01:00 -2522.605082 0.3087 MDMin: 83 00:01:01 -2522.605106 0.3155 MDMin: 84 00:01:01 -2522.605129 0.3454 MDMin: 85 00:01:01 -2522.605153 0.3545 MDMin: 86 00:01:01 -2522.605178 0.3762 MDMin: 87 00:01:01 -2522.605202 0.3826 MDMin: 88 00:01:02 -2522.605228 0.4102 MDMin: 89 00:01:02 -2522.605255 0.4305 MDMin: 90 00:01:02 -2522.605283 0.4628 MDMin: 91 00:01:02 -2522.605313 0.4800 MDMin: 92 00:01:03 -2522.605344 0.5048 MDMin: 93 00:01:03 -2522.605378 0.5286 MDMin: 94 00:01:03 -2522.605414 0.5623 MDMin: 95 00:01:03 -2522.605453 0.5966 MDMin: 96 00:01:04 -2522.605495 0.6252 MDMin: 97 00:01:04 -2522.605542 0.6584 MDMin: 98 00:01:04 -2522.605592 0.6838 MDMin: 99 00:01:04 -2522.605648 0.7312 MDMin: 100 00:01:05 -2522.605710 0.7573 MDMin: 101 00:01:05 -2522.605779 0.8107 MDMin: 102 00:01:05 -2522.605855 0.8223 MDMin: 103 00:01:06 -2522.605940 0.8835 MDMin: 104 00:01:06 -2522.606035 0.8868 MDMin: 105 00:01:06 -2522.606141 0.9622 MDMin: 106 00:01:06 -2522.606259 0.9456 MDMin: 107 00:01:07 -2522.606392 1.0265 MDMin: 108 00:01:07 -2522.606541 0.9882 MDMin: 109 00:01:07 -2522.606708 1.0775 MDMin: 110 00:01:07 -2522.606895 1.0298 MDMin: 111 00:01:07 -2522.607105 1.1119 MDMin: 112 00:01:08 -2522.607341 1.0498 MDMin: 113 00:01:08 -2522.607605 1.1194 MDMin: 114 00:01:08 -2522.607901 1.0493 MDMin: 115 00:01:08 -2522.608233 1.1063 MDMin: 116 00:01:09 -2522.608605 1.0280 MDMin: 117 00:01:09 -2522.609022 1.0663 MDMin: 118 00:01:09 -2522.609489 0.9827 MDMin: 119 00:01:09 -2522.610011 1.0057 MDMin: 120 00:01:09 -2522.610597 0.9222 MDMin: 121 00:01:10 -2522.611252 0.9302 MDMin: 122 00:01:10 -2522.611986 0.8477 MDMin: 123 00:01:10 -2522.612808 0.8447 MDMin: 124 00:01:10 -2522.613728 0.7687 MDMin: 125 00:01:10 -2522.614760 0.7596 MDMin: 126 00:01:11 -2522.615917 0.6900 MDMin: 127 00:01:11 -2522.617213 0.6765 MDMin: 128 00:01:11 -2522.618667 0.6155 MDMin: 129 00:01:11 -2522.620299 0.6034 MDMin: 130 00:01:11 -2522.622131 0.5518 MDMin: 131 00:01:12 -2522.624186 0.5408 MDMin: 132 00:01:12 -2522.626494 0.4972 MDMin: 133 00:01:12 -2522.629091 0.4907 MDMin: 134 00:01:12 -2522.632016 0.4573 MDMin: 135 00:01:13 -2522.635308 0.4565 MDMin: 136 00:01:13 -2522.639016 0.4306 MDMin: 137 00:01:13 -2522.643199 0.4358 MDMin: 138 00:01:13 -2522.647925 0.4193 MDMin: 139 00:01:13 -2522.653264 0.4333 MDMin: 140 00:01:14 -2522.659292 0.4245 MDMin: 141 00:01:14 -2522.666099 0.4456 MDMin: 142 00:01:14 -2522.673793 0.4437 MDMin: 143 00:01:14 -2522.682493 0.4746 MDMin: 144 00:01:14 -2522.692323 0.4801 MDMin: 145 00:01:15 -2522.703418 0.5369 MDMin: 146 00:01:15 -2522.715940 0.5385 MDMin: 147 00:01:15 -2522.730072 0.6179 MDMin: 148 00:01:15 -2522.746010 0.6353 MDMin: 149 00:01:15 -2522.763759 0.7175 MDMin: 150 00:01:16 -2522.783896 0.7515 MDMin: 151 00:01:16 -2522.806408 0.8327 MDMin: 152 00:01:16 -2522.831731 0.8853 MDMin: 153 00:01:16 -2522.860196 0.9638 MDMin: 154 00:01:16 -2522.892155 1.0361 MDMin: 155 00:01:17 -2522.927991 1.2644 MDMin: 156 00:01:17 -2522.968150 1.4998 MDMin: 157 00:01:17 -2523.013166 1.7239 MDMin: 158 00:01:17 -2523.063669 1.9583 MDMin: 159 00:01:18 -2523.120378 2.1996 MDMin: 160 00:01:18 -2523.184068 2.3704 MDMin: 161 00:01:18 -2523.255594 2.5043 MDMin: 162 00:01:18 -2523.335872 2.5814 MDMin: 163 00:01:18 -2523.425956 2.6718 MDMin: 164 00:01:19 -2523.526974 2.9503 MDMin: 165 00:01:19 -2523.640221 3.1501 MDMin: 166 00:01:19 -2523.767066 3.3160 MDMin: 167 00:01:19 -2523.909064 3.4163 MDMin: 168 00:01:19 -2524.067923 3.4751 MDMin: 169 00:01:20 -2524.245437 3.8861 MDMin: 170 00:01:20 -2524.443436 4.3479 MDMin: 171 00:01:20 -2524.663584 4.8120 MDMin: 172 00:01:20 -2524.907277 5.1565 MDMin: 173 00:01:20 -2525.125161 5.3981 MDMin: 174 00:01:21 -2525.267316 5.4251 MDMin: 175 00:01:21 -2525.420181 5.2359 MDMin: 176 00:01:21 -2525.584197 4.9142 MDMin: 177 00:01:21 -2525.731196 5.6101 MDMin: 178 00:01:22 -2525.891206 6.2224 MDMin: 179 00:01:22 -2526.064275 6.6078 MDMin: 180 00:01:22 -2526.250952 6.8128 MDMin: 181 00:01:22 -2526.452054 6.7576 MDMin: 182 00:01:22 -2526.668762 6.5825 MDMin: 183 00:01:23 -2526.902343 6.3207 MDMin: 184 00:01:23 -2527.154082 6.0369 MDMin: 185 00:01:23 -2527.424309 5.7230 MDMin: 186 00:01:23 -2527.713303 5.3475 MDMin: 187 00:01:23 -2528.021378 4.9676 MDMin: 188 00:01:24 -2528.349642 4.5711 MDMin: 189 00:01:24 -2528.698518 4.2275 MDMin: 190 00:01:24 -2529.068099 4.0854 MDMin: 191 00:01:24 -2529.457728 4.2073 MDMin: 192 00:01:24 -2529.867247 4.0213 MDMin: 193 00:01:25 -2530.296671 4.0860 MDMin: 194 00:01:25 -2530.745361 4.0935 MDMin: 195 00:01:25 -2531.211564 4.7776 MDMin: 196 00:01:25 -2531.679965 5.4692 MDMin: 197 00:01:25 -2532.161644 6.1416 MDMin: 198 00:01:26 -2532.654708 6.7855 MDMin: 199 00:01:26 -2532.745019 6.8567 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2532.555877 Iterations: 16 Function evaluations: 32 Formation Energy: 3.38574791518 Migration Energy: -8.36708262646 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 00:01:30 -4010.157870 5.9913 MDMin: 1 00:01:31 -4011.905542 1.7003 MDMin: 2 00:01:31 -4012.117029 2.6736 MDMin: 3 00:01:31 -4012.413416 1.6540 MDMin: 4 00:01:31 -4012.725969 0.8436 MDMin: 5 00:01:32 -4012.802395 0.6336 MDMin: 6 00:01:32 -4012.779752 1.1216 MDMin: 7 00:01:32 -4012.827325 1.0328 MDMin: 8 00:01:33 -4012.959043 0.4081 MDMin: 9 00:01:33 -4012.995025 0.3259 MDMin: 10 00:01:33 -4012.999561 0.5462 MDMin: 11 00:01:33 -4012.952044 0.9758 MDMin: 12 00:01:34 -4013.023553 0.6401 MDMin: 13 00:01:34 -4013.077134 0.2997 MDMin: 14 00:01:34 -4013.087448 0.3239 MDMin: 15 00:01:35 -4013.068406 0.6308 MDMin: 16 00:01:35 -4013.062034 0.7226 MDMin: 17 00:01:35 -4013.113663 0.4053 MDMin: 18 00:01:36 -4013.134078 0.2008 MDMin: 19 00:01:36 -4013.133582 0.3608 MDMin: 20 00:01:36 -4013.111507 0.6166 MDMin: 21 00:01:37 -4013.125985 0.5528 MDMin: 22 00:01:37 -4013.158669 0.3126 MDMin: 23 00:01:37 -4013.167516 0.2246 MDMin: 24 00:01:37 -4013.170789 0.3829 MDMin: 25 00:01:38 -4013.170472 0.6998 MDMin: 26 00:01:38 -4013.176012 0.6467 MDMin: 27 00:01:38 -4013.183868 0.4373 MDMin: 28 00:01:39 -4013.187665 0.2381 MDMin: 29 00:01:39 -4013.190871 0.3656 MDMin: 30 00:01:39 -4013.193661 0.5596 MDMin: 31 00:01:39 -4013.196263 0.6578 MDMin: 32 00:01:40 -4013.198769 0.4539 MDMin: 33 00:01:40 -4013.200710 0.2917 MDMin: 34 00:01:40 -4013.202836 0.3136 MDMin: 35 00:01:41 -4013.205142 0.5089 MDMin: 36 00:01:41 -4013.207011 0.5778 MDMin: 37 00:01:41 -4013.208529 0.4983 MDMin: 38 00:01:42 -4013.209857 0.3373 MDMin: 39 00:01:42 -4013.211307 0.3309 MDMin: 40 00:01:42 -4013.212940 0.4848 MDMin: 41 00:01:42 -4013.214363 0.5510 MDMin: 42 00:01:43 -4013.215527 0.5356 MDMin: 43 00:01:43 -4013.216539 0.3784 MDMin: 44 00:01:43 -4013.217586 0.3892 MDMin: 45 00:01:44 -4013.218744 0.4488 MDMin: 46 00:01:44 -4013.219814 0.5880 MDMin: 47 00:01:44 -4013.220721 0.5217 MDMin: 48 00:01:45 -4013.221520 0.4754 MDMin: 49 00:01:45 -4013.222311 0.4040 MDMin: 50 00:01:45 -4013.223151 0.4990 MDMin: 51 00:01:45 -4013.223958 0.5592 MDMin: 52 00:01:46 -4013.224670 0.5841 MDMin: 53 00:01:46 -4013.225306 0.5163 MDMin: 54 00:01:46 -4013.225919 0.4759 MDMin: 55 00:01:47 -4013.226545 0.5325 MDMin: 56 00:01:47 -4013.227156 0.5639 MDMin: 57 00:01:47 -4013.227715 0.6287 MDMin: 58 00:01:48 -4013.228224 0.5438 MDMin: 59 00:01:48 -4013.228706 0.5687 MDMin: 60 00:01:48 -4013.229184 0.5694 MDMin: 61 00:01:48 -4013.229652 0.6382 MDMin: 62 00:01:49 -4013.230091 0.6801 MDMin: 63 00:01:49 -4013.230498 0.6563 MDMin: 64 00:01:49 -4013.230880 0.6715 MDMin: 65 00:01:50 -4013.231250 0.6218 MDMin: 66 00:01:50 -4013.231610 0.7252 MDMin: 67 00:01:50 -4013.231954 0.6585 MDMin: 68 00:01:50 -4013.232276 0.7664 MDMin: 69 00:01:51 -4013.232578 0.6546 MDMin: 70 00:01:51 -4013.232866 0.7370 MDMin: 71 00:01:51 -4013.233146 0.6599 MDMin: 72 00:01:52 -4013.233417 0.7672 MDMin: 73 00:01:52 -4013.233674 0.7386 MDMin: 74 00:01:52 -4013.233917 0.7664 MDMin: 75 00:01:53 -4013.234149 0.8066 MDMin: 76 00:01:53 -4013.234373 0.7501 MDMin: 77 00:01:53 -4013.234590 0.9000 MDMin: 78 00:01:53 -4013.234806 0.8350 MDMin: 79 00:01:54 -4013.235009 1.0028 MDMin: 80 00:01:54 -4013.235201 0.9118 MDMin: 81 00:01:54 -4013.235386 1.0696 MDMin: 82 00:01:55 -4013.235563 0.9870 MDMin: 83 00:01:55 -4013.235734 1.1701 MDMin: 84 00:01:55 -4013.235899 1.0875 MDMin: 85 00:01:56 -4013.236057 1.2705 MDMin: 86 00:01:56 -4013.236208 1.1667 MDMin: 87 00:01:56 -4013.236353 1.3519 MDMin: 88 00:01:56 -4013.236493 1.2509 MDMin: 89 00:01:57 -4013.236629 1.4538 MDMin: 90 00:01:57 -4013.236759 1.3405 MDMin: 91 00:01:57 -4013.236885 1.5377 MDMin: 92 00:01:58 -4013.237005 1.4045 MDMin: 93 00:01:58 -4013.237121 1.5976 MDMin: 94 00:01:58 -4013.237233 1.4578 MDMin: 95 00:01:58 -4013.237340 1.6424 MDMin: 96 00:01:59 -4013.237444 1.4833 MDMin: 97 00:01:59 -4013.237543 1.6370 MDMin: 98 00:01:59 -4013.237638 1.4628 MDMin: 99 00:02:00 -4013.237729 1.5837 MDMin: 100 00:02:00 -4013.237817 1.4032 MDMin: 101 00:02:00 -4013.237901 1.4797 MDMin: 102 00:02:01 -4013.237981 1.2910 MDMin: 103 00:02:01 -4013.238058 1.3190 MDMin: 104 00:02:01 -4013.238132 1.1376 MDMin: 105 00:02:02 -4013.238203 1.1323 MDMin: 106 00:02:02 -4013.238271 0.9660 MDMin: 107 00:02:02 -4013.238337 0.9355 MDMin: 108 00:02:03 -4013.238400 0.7888 MDMin: 109 00:02:03 -4013.238461 0.7516 MDMin: 110 00:02:03 -4013.238520 0.6329 MDMin: 111 00:02:04 -4013.238577 0.5995 MDMin: 112 00:02:04 -4013.238633 0.5020 MDMin: 113 00:02:04 -4013.238687 0.4740 MDMin: 114 00:02:05 -4013.238740 0.3986 MDMin: 115 00:02:05 -4013.238792 0.3837 MDMin: 116 00:02:05 -4013.238842 0.3453 MDMin: 117 00:02:06 -4013.238892 0.3181 MDMin: 118 00:02:06 -4013.238940 0.3104 MDMin: 119 00:02:07 -4013.238988 0.2832 MDMin: 120 00:02:07 -4013.239035 0.2917 MDMin: 121 00:02:07 -4013.239081 0.2818 MDMin: 122 00:02:08 -4013.239127 0.2817 MDMin: 123 00:02:08 -4013.239172 0.2799 MDMin: 124 00:02:08 -4013.239216 0.2765 MDMin: 125 00:02:09 -4013.239260 0.2867 MDMin: 126 00:02:09 -4013.239304 0.2825 MDMin: 127 00:02:09 -4013.239347 0.2952 MDMin: 128 00:02:10 -4013.239390 0.2847 MDMin: 129 00:02:10 -4013.239433 0.3015 MDMin: 130 00:02:10 -4013.239476 0.2942 MDMin: 131 00:02:11 -4013.239519 0.3162 MDMin: 132 00:02:11 -4013.239562 0.3052 MDMin: 133 00:02:12 -4013.239605 0.3241 MDMin: 134 00:02:12 -4013.239649 0.3125 MDMin: 135 00:02:12 -4013.239694 0.3377 MDMin: 136 00:02:13 -4013.239739 0.3300 MDMin: 137 00:02:13 -4013.239786 0.3537 MDMin: 138 00:02:13 -4013.239833 0.3409 MDMin: 139 00:02:14 -4013.239882 0.3643 MDMin: 140 00:02:14 -4013.239932 0.3575 MDMin: 141 00:02:14 -4013.239985 0.3865 MDMin: 142 00:02:15 -4013.240039 0.3792 MDMin: 143 00:02:15 -4013.240095 0.4025 MDMin: 144 00:02:15 -4013.240155 0.3942 MDMin: 145 00:02:16 -4013.240217 0.4234 MDMin: 146 00:02:16 -4013.240283 0.4231 MDMin: 147 00:02:16 -4013.240352 0.4517 MDMin: 148 00:02:17 -4013.240425 0.4471 MDMin: 149 00:02:17 -4013.240503 0.4726 MDMin: 150 00:02:18 -4013.240586 0.4750 MDMin: 151 00:02:18 -4013.240675 0.5078 MDMin: 152 00:02:18 -4013.240770 0.5143 MDMin: 153 00:02:19 -4013.240872 0.5407 MDMin: 154 00:02:19 -4013.240981 0.5455 MDMin: 155 00:02:19 -4013.241099 0.5754 MDMin: 156 00:02:20 -4013.241227 0.5920 MDMin: 157 00:02:20 -4013.241364 0.6237 MDMin: 158 00:02:20 -4013.241513 0.6392 MDMin: 159 00:02:21 -4013.241673 0.6639 MDMin: 160 00:02:21 -4013.241848 0.6861 MDMin: 161 00:02:21 -4013.242038 0.7180 MDMin: 162 00:02:22 -4013.242245 0.7503 MDMin: 163 00:02:22 -4013.242469 0.7751 MDMin: 164 00:02:22 -4013.242713 0.8060 MDMin: 165 00:02:23 -4013.242979 0.8287 MDMin: 166 00:02:23 -4013.243271 0.8732 MDMin: 167 00:02:23 -4013.243589 0.8974 MDMin: 168 00:02:24 -4013.243936 0.9442 MDMin: 169 00:02:24 -4013.244314 0.9552 MDMin: 170 00:02:24 -4013.244727 1.0027 MDMin: 171 00:02:25 -4013.245180 1.0119 MDMin: 172 00:02:25 -4013.245675 1.0648 MDMin: 173 00:02:25 -4013.246214 1.0600 MDMin: 174 00:02:26 -4013.246802 1.0973 MDMin: 175 00:02:26 -4013.247443 1.0741 MDMin: 176 00:02:26 -4013.248143 1.0986 MDMin: 177 00:02:27 -4013.248907 1.1734 MDMin: 178 00:02:27 -4013.249739 1.2992 MDMin: 179 00:02:27 -4013.250644 1.4151 MDMin: 180 00:02:28 -4013.251631 1.5189 MDMin: 181 00:02:28 -4013.252709 1.6216 MDMin: 182 00:02:28 -4013.253889 1.7090 MDMin: 183 00:02:29 -4013.255179 1.8008 MDMin: 184 00:02:29 -4013.256588 1.8662 MDMin: 185 00:02:29 -4013.258128 1.9386 MDMin: 186 00:02:30 -4013.259813 1.9839 MDMin: 187 00:02:30 -4013.261656 2.0469 MDMin: 188 00:02:30 -4013.263674 2.0825 MDMin: 189 00:02:31 -4013.265881 2.1366 MDMin: 190 00:02:31 -4013.268294 2.1562 MDMin: 191 00:02:31 -4013.270932 2.1958 MDMin: 192 00:02:32 -4013.273817 2.2030 MDMin: 193 00:02:32 -4013.276972 2.2359 MDMin: 194 00:02:32 -4013.280422 2.2365 MDMin: 195 00:02:33 -4013.284192 2.2616 MDMin: 196 00:02:33 -4013.288311 2.2511 MDMin: 197 00:02:33 -4013.292810 2.2653 MDMin: 198 00:02:34 -4013.297725 2.2612 MDMin: 199 00:02:34 -4013.303095 2.2575 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4013.295144 Iterations: 15 Function evaluations: 30 Formation Energy: 2.18704853741 Migration Energy: 1.66064152712 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8305763584971828, 3.9426365498554787] [6, -8.367082626461524, 3.385747915178399] [7, 1.6606415271194237, 2.1870485374124655] [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: [0.8305763584971828, -8.367082626461524] Fitting Results: (array([ -21.00122958, 2728.97574279]), 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: [-8.367082626461524, 1.6606415271194237] Fitting Results: (array([ 18.71566843, -5849.87422906]), 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: [0.8305763584971828, -8.367082626461524, 1.6606415271194237] Fitting Results: (array([ -3.19624064, 238.84449774]), array([61.18358044]), 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: [3.9426365498554787, 3.385747915178399] Fitting Results: (array([ 2.620791 , 165.23069381]), 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: [3.385747915178399, 2.1870485374124655] Fitting Results: (array([1.48315737e-01, 6.99285350e+02]), 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: [3.9426365498554787, 3.385747915178399, 2.1870485374124655] Fitting Results: (array([ 1.51238634, 320.24753071]), array([0.23710906]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [18.71566843399726, 21.911909077314398] Vacancy Formation Energy: [0.14831573743261092, 1.364070605884001] FIRE Uncertainty: 2.13312205233e-05 [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" 18.71566843399726 "source-unit" "eV" "source-std-uncert-value" 21.911909077314398 } "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" [ "bcc" ] } "host-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 0.14831573743261092 "source-unit" "eV" "source-std-uncert-value" 1.364070605884001 } "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" [ "bcc" ] } "host-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "host-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.72888418724478 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6542743295399998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6542743295399998 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } ]