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 Three_Body_Stillinger_Weber_Si__MO_405512056662_004 diamond [5.43094974756] 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 01:08:38 -926.710415 2.4074 MDMin: 1 01:08:38 -927.221528 1.9237 MDMin: 2 01:08:38 -927.601211 0.8972 MDMin: 3 01:08:38 -927.708500 0.6551 MDMin: 4 01:08:38 -927.740358 0.5662 MDMin: 5 01:08:38 -927.756723 0.6141 MDMin: 6 01:08:38 -927.765328 0.9028 MDMin: 7 01:08:38 -927.766955 1.5657 MDMin: 8 01:08:38 -927.764084 1.5120 MDMin: 9 01:08:38 -927.777191 1.2125 MDMin: 10 01:08:38 -927.783149 1.2829 MDMin: 11 01:08:38 -927.784681 1.6130 MDMin: 12 01:08:39 -927.785747 1.2879 MDMin: 13 01:08:39 -927.786710 0.4421 MDMin: 14 01:08:39 -927.787291 0.6683 MDMin: 15 01:08:39 -927.787636 0.8349 MDMin: 16 01:08:39 -927.788009 1.0628 MDMin: 17 01:08:39 -927.788593 0.9101 MDMin: 18 01:08:40 -927.784190 0.8925 MDMin: 19 01:08:40 -927.789491 0.9111 MDMin: 20 01:08:40 -927.789371 1.3339 MDMin: 21 01:08:40 -927.789157 1.7597 MDMin: 22 01:08:40 -927.788820 1.5670 MDMin: 23 01:08:40 -927.788929 0.8428 MDMin: 24 01:08:40 -927.788673 1.2155 MDMin: 25 01:08:40 -927.788353 1.5145 MDMin: 26 01:08:41 -927.788006 1.7114 MDMin: 27 01:08:41 -927.787787 1.4433 MDMin: 28 01:08:41 -927.787820 1.1474 MDMin: 29 01:08:41 -927.787951 0.8417 MDMin: 30 01:08:41 -927.787883 0.5950 MDMin: 31 01:08:41 -927.787817 0.5249 MDMin: 32 01:08:42 -927.786866 1.2077 MDMin: 33 01:08:42 -927.785328 1.3730 MDMin: 34 01:08:42 -927.782385 1.6320 MDMin: 35 01:08:42 -927.778793 1.4184 MDMin: 36 01:08:42 -927.757789 0.6155 MDMin: 37 01:08:42 -927.775767 0.7991 MDMin: 38 01:08:42 -927.774130 0.4903 MDMin: 39 01:08:42 -927.773575 0.3980 MDMin: 40 01:08:42 -927.772511 0.3194 MDMin: 41 01:08:42 -927.771144 0.3966 MDMin: 42 01:08:43 -927.770184 0.4724 MDMin: 43 01:08:43 -927.769899 0.5144 MDMin: 44 01:08:43 -927.769413 0.5655 MDMin: 45 01:08:43 -927.768790 0.6171 MDMin: 46 01:08:43 -927.768296 0.6309 MDMin: 47 01:08:43 -927.768139 0.6220 MDMin: 48 01:08:43 -927.767890 0.5920 MDMin: 49 01:08:43 -927.767548 0.5159 MDMin: 50 01:08:43 -927.767270 0.4234 MDMin: 51 01:08:43 -927.767156 0.3655 MDMin: 52 01:08:44 -927.767011 0.2945 MDMin: 53 01:08:44 -927.766887 0.2170 MDMin: 54 01:08:44 -927.766747 0.2982 MDMin: 55 01:08:44 -927.766742 0.2525 MDMin: 56 01:08:44 -927.766841 0.2356 MDMin: 57 01:08:44 -927.767428 0.3522 MDMin: 58 01:08:44 -927.768539 0.3423 MDMin: 59 01:08:45 -927.769401 0.3827 MDMin: 60 01:08:45 -927.769995 0.4086 MDMin: 61 01:08:45 -927.771128 0.4682 MDMin: 62 01:08:45 -927.772983 0.7421 MDMin: 63 01:08:45 -927.774976 1.1166 MDMin: 64 01:08:45 -927.776576 1.4329 MDMin: 65 01:08:45 -927.778531 1.7147 MDMin: 66 01:08:45 -927.781446 1.7451 MDMin: 67 01:08:45 -927.785306 1.3175 MDMin: 68 01:08:45 -927.789054 0.9662 MDMin: 69 01:08:45 -927.792896 0.7310 MDMin: 70 01:08:46 -927.799267 0.4569 MDMin: 71 01:08:46 -927.807638 0.4298 MDMin: 72 01:08:46 -927.815104 0.2941 MDMin: 73 01:08:46 -927.823791 0.3012 MDMin: 74 01:08:46 -927.837743 0.3256 MDMin: 75 01:08:46 -927.854265 0.3537 MDMin: 76 01:08:46 -927.867019 0.3548 MDMin: 77 01:08:46 -927.879165 0.9940 MDMin: 78 01:08:46 -927.876581 1.2658 MDMin: 79 01:08:46 -927.872096 1.6106 MDMin: 80 01:08:46 -927.864925 1.5183 MDMin: 81 01:08:46 -927.853769 0.4553 MDMin: 82 01:08:47 -927.862611 1.0251 MDMin: 83 01:08:47 -927.859741 0.6616 MDMin: 84 01:08:47 -927.855867 0.5381 MDMin: 85 01:08:47 -927.854859 0.5607 MDMin: 86 01:08:47 -927.853660 0.5759 MDMin: 87 01:08:47 -927.851263 0.5868 MDMin: 88 01:08:47 -927.848355 0.5734 MDMin: 89 01:08:47 -927.846876 0.5474 MDMin: 90 01:08:47 -927.846103 0.5225 MDMin: 91 01:08:47 -927.844408 0.4635 MDMin: 92 01:08:48 -927.842056 0.3605 MDMin: 93 01:08:48 -927.840466 0.3038 MDMin: 94 01:08:48 -927.839849 0.3154 MDMin: 95 01:08:48 -927.838204 0.3415 MDMin: 96 01:08:48 -927.835322 0.3734 MDMin: 97 01:08:48 -927.830715 0.3788 MDMin: 98 01:08:48 -927.822195 0.3398 MDMin: 99 01:08:48 -927.826805 0.3300 MDMin: 100 01:08:48 -927.823404 0.2823 MDMin: 101 01:08:48 -927.822271 0.2544 MDMin: 102 01:08:49 -927.821762 0.2375 MDMin: 103 01:08:49 -927.819489 0.1987 MDMin: 104 01:08:49 -927.815657 0.1399 MDMin: 105 01:08:49 -927.810463 0.1092 MDMin: 106 01:08:49 -927.810830 0.1113 MDMin: 107 01:08:49 -927.809247 0.1148 MDMin: 108 01:08:49 -927.806398 0.1216 MDMin: 109 01:08:49 -927.802735 0.1299 MDMin: 110 01:08:49 -927.801472 0.1339 MDMin: 111 01:08:49 -927.800816 0.1365 MDMin: 112 01:08:49 -927.798562 0.1433 MDMin: 113 01:08:50 -927.794996 0.1554 MDMin: 114 01:08:50 -927.790604 0.1713 MDMin: 115 01:08:50 -927.788815 0.1790 MDMin: 116 01:08:50 -927.788456 0.1820 MDMin: 117 01:08:50 -927.786225 0.1936 MDMin: 118 01:08:50 -927.783684 0.2076 MDMin: 119 01:08:50 -927.782352 0.2167 MDMin: 120 01:08:50 -927.781465 0.2235 MDMin: 121 01:08:50 -927.779678 0.2366 MDMin: 122 01:08:50 -927.777215 0.2555 MDMin: 123 01:08:50 -927.775309 0.2707 MDMin: 124 01:08:51 -927.774618 0.2788 MDMin: 125 01:08:51 -927.773233 0.2910 MDMin: 126 01:08:51 -927.771184 0.3077 MDMin: 127 01:08:51 -927.769297 0.3206 MDMin: 128 01:08:51 -927.768526 0.3266 MDMin: 129 01:08:51 -927.767492 0.3317 MDMin: 130 01:08:51 -927.765854 0.3353 MDMin: 131 01:08:51 -927.764094 0.3327 MDMin: 132 01:08:51 -927.763198 0.3275 MDMin: 133 01:08:51 -927.762412 0.3210 MDMin: 134 01:08:51 -927.761018 0.3060 MDMin: 135 01:08:52 -927.759313 0.2812 MDMin: 136 01:08:52 -927.758350 0.2630 MDMin: 137 01:08:52 -927.757764 0.2501 MDMin: 138 01:08:52 -927.756486 0.2248 MDMin: 139 01:08:52 -927.754711 0.1883 MDMin: 140 01:08:52 -927.753614 0.1665 MDMin: 141 01:08:52 -927.753237 0.1572 MDMin: 142 01:08:52 -927.751999 0.1349 MDMin: 143 01:08:52 -927.750041 0.1014 MDMin: 144 01:08:52 -927.747886 0.0733 MDMin: 145 01:08:53 -927.747481 0.0675 MDMin: 146 01:08:53 -927.747190 0.0645 MDMin: 147 01:08:53 -927.746207 0.0553 MDMin: 148 01:08:53 -927.744796 0.0524 MDMin: 149 01:08:53 -927.743737 0.0594 MDMin: 150 01:08:53 -927.743587 0.0588 MDMin: 151 01:08:53 -927.743014 0.0628 MDMin: 152 01:08:53 -927.742240 0.0707 MDMin: 153 01:08:53 -927.741714 0.0791 MDMin: 154 01:08:53 -927.741715 0.0839 MDMin: 155 01:08:54 -927.741732 0.0858 MDMin: 156 01:08:54 -927.741855 0.0924 MDMin: 157 01:08:54 -927.742435 0.1037 MDMin: 158 01:08:54 -927.743462 0.1124 MDMin: 159 01:08:54 -927.744001 0.1169 MDMin: 160 01:08:54 -927.744776 0.1212 MDMin: 161 01:08:54 -927.746443 0.1292 MDMin: 162 01:08:54 -927.748863 0.1368 MDMin: 163 01:08:54 -927.750451 0.1411 MDMin: 164 01:08:54 -927.751564 0.1431 MDMin: 165 01:08:54 -927.754145 0.1470 MDMin: 166 01:08:55 -927.758494 0.1505 MDMin: 167 01:08:55 -927.762545 0.1510 MDMin: 168 01:08:55 -927.764188 0.1504 MDMin: 169 01:08:55 -927.766373 1.4584 MDMin: 170 01:08:55 -927.766378 1.0755 MDMin: 171 01:08:55 -927.766212 0.3722 MDMin: 172 01:08:55 -927.766101 0.2445 MDMin: 173 01:08:55 -927.765797 0.2870 MDMin: 174 01:08:55 -927.765273 0.3799 MDMin: 175 01:08:55 -927.764661 0.5834 MDMin: 176 01:08:56 -927.764265 0.7735 MDMin: 177 01:08:56 -927.764007 1.0218 MDMin: 178 01:08:56 -927.763732 1.2726 MDMin: 179 01:08:56 -927.763446 1.5263 MDMin: 180 01:08:56 -927.763224 1.3589 MDMin: 181 01:08:56 -927.763123 1.0944 MDMin: 182 01:08:56 -927.763095 0.8765 MDMin: 183 01:08:56 -927.763085 0.5602 MDMin: 184 01:08:56 -927.763169 0.2487 MDMin: 185 01:08:56 -927.763295 0.1815 MDMin: 186 01:08:57 -927.763404 0.1469 MDMin: 187 01:08:57 -927.763719 0.1313 MDMin: 188 01:08:57 -927.764460 0.1006 MDMin: 189 01:08:57 -927.766099 0.0956 MDMin: 190 01:08:57 -927.768182 0.1183 MDMin: 191 01:08:57 -927.768606 0.0959 MDMin: 192 01:08:57 -927.770450 0.0950 MDMin: 193 01:08:57 -927.771048 0.0953 MDMin: 194 01:08:57 -927.773062 0.0969 MDMin: 195 01:08:57 -927.775682 0.0955 MDMin: 196 01:08:57 -927.777460 0.0976 MDMin: 197 01:08:58 -927.778817 0.0969 MDMin: 198 01:08:58 -927.781412 0.1027 MDMin: 199 01:08:58 -927.785448 0.1198 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 929.132351 Iterations: 16 Function evaluations: 32 Formation Energy: 4.33639999992 Migration Energy: -1.14275102715 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 01:08:59 -2210.284815 2.4074 MDMin: 1 01:09:00 -2210.795928 1.9237 MDMin: 2 01:09:00 -2211.175611 0.8972 MDMin: 3 01:09:00 -2211.282900 0.6551 MDMin: 4 01:09:00 -2211.314764 0.5662 MDMin: 5 01:09:00 -2211.331209 0.6142 MDMin: 6 01:09:01 -2211.340104 0.9021 MDMin: 7 01:09:01 -2211.342225 1.5663 MDMin: 8 01:09:01 -2211.339361 1.5116 MDMin: 9 01:09:01 -2211.353168 1.2107 MDMin: 10 01:09:01 -2211.359573 1.2900 MDMin: 11 01:09:01 -2211.361383 1.6146 MDMin: 12 01:09:02 -2211.362701 1.2657 MDMin: 13 01:09:02 -2211.363879 0.4531 MDMin: 14 01:09:02 -2211.364415 0.6720 MDMin: 15 01:09:02 -2211.364924 0.8400 MDMin: 16 01:09:02 -2211.365561 1.0648 MDMin: 17 01:09:03 -2211.366453 0.8896 MDMin: 18 01:09:03 -2211.361581 0.8873 MDMin: 19 01:09:03 -2211.367656 0.9542 MDMin: 20 01:09:03 -2211.367587 1.3940 MDMin: 21 01:09:03 -2211.367453 1.7152 MDMin: 22 01:09:04 -2211.367209 1.9649 MDMin: 23 01:09:04 -2211.367337 0.8802 MDMin: 24 01:09:04 -2211.367139 1.2872 MDMin: 25 01:09:04 -2211.366921 1.5507 MDMin: 26 01:09:04 -2211.366660 1.7208 MDMin: 27 01:09:04 -2211.366378 1.3958 MDMin: 28 01:09:05 -2211.366326 1.0487 MDMin: 29 01:09:05 -2211.366667 0.7846 MDMin: 30 01:09:05 -2211.366509 0.5375 MDMin: 31 01:09:05 -2211.366217 0.5583 MDMin: 32 01:09:05 -2211.364615 1.2037 MDMin: 33 01:09:06 -2211.363160 1.3685 MDMin: 34 01:09:06 -2211.360374 1.6408 MDMin: 35 01:09:06 -2211.357039 1.4467 MDMin: 36 01:09:06 -2211.353350 0.6823 MDMin: 37 01:09:06 -2211.354411 0.8707 MDMin: 38 01:09:07 -2211.352979 0.5489 MDMin: 39 01:09:07 -2211.352419 0.4384 MDMin: 40 01:09:07 -2211.351499 0.3289 MDMin: 41 01:09:07 -2211.350299 0.3999 MDMin: 42 01:09:07 -2211.349426 0.4687 MDMin: 43 01:09:07 -2211.349207 0.5126 MDMin: 44 01:09:08 -2211.348727 0.5643 MDMin: 45 01:09:08 -2211.348079 0.6162 MDMin: 46 01:09:08 -2211.347527 0.6344 MDMin: 47 01:09:08 -2211.347469 0.6295 MDMin: 48 01:09:08 -2211.347224 0.6039 MDMin: 49 01:09:09 -2211.346827 0.5363 MDMin: 50 01:09:09 -2211.346458 0.4465 MDMin: 51 01:09:09 -2211.346386 0.3867 MDMin: 52 01:09:09 -2211.346115 0.2618 MDMin: 53 01:09:09 -2211.345899 0.2947 MDMin: 54 01:09:10 -2211.345755 0.3182 MDMin: 55 01:09:10 -2211.345554 0.3752 MDMin: 56 01:09:10 -2211.345644 0.2610 MDMin: 57 01:09:10 -2211.345840 0.2057 MDMin: 58 01:09:10 -2211.346703 0.2356 MDMin: 59 01:09:10 -2211.347939 0.2622 MDMin: 60 01:09:11 -2211.348765 0.2752 MDMin: 61 01:09:11 -2211.351083 0.3028 MDMin: 62 01:09:11 -2211.354249 0.4568 MDMin: 63 01:09:11 -2211.356039 0.3527 MDMin: 64 01:09:11 -2211.359042 0.5319 MDMin: 65 01:09:12 -2211.363045 0.8411 MDMin: 66 01:09:12 -2211.366507 1.2134 MDMin: 67 01:09:12 -2211.369312 1.4909 MDMin: 68 01:09:12 -2211.373179 1.7424 MDMin: 69 01:09:12 -2211.378926 1.6467 MDMin: 70 01:09:13 -2211.386086 1.1702 MDMin: 71 01:09:13 -2211.392206 0.8767 MDMin: 72 01:09:13 -2211.399263 0.6427 MDMin: 73 01:09:13 -2211.412088 0.4512 MDMin: 74 01:09:13 -2211.429209 0.3633 MDMin: 75 01:09:13 -2211.442219 0.4215 MDMin: 76 01:09:14 -2211.461320 0.4200 MDMin: 77 01:09:14 -2211.484138 0.4683 MDMin: 78 01:09:14 -2211.486626 0.3162 MDMin: 79 01:09:14 -2211.485442 0.1441 MDMin: 80 01:09:14 -2211.477798 1.3486 MDMin: 81 01:09:15 -2211.483128 1.4967 MDMin: 82 01:09:15 -2211.480089 1.6990 MDMin: 83 01:09:15 -2211.475590 1.3895 MDMin: 84 01:09:15 -2211.469206 0.4600 MDMin: 85 01:09:15 -2211.410022 0.8196 MDMin: 86 01:09:15 -2211.463102 0.4000 MDMin: 87 01:09:16 -2211.443507 0.4419 MDMin: 88 01:09:16 -2211.459483 0.5211 MDMin: 89 01:09:16 -2211.457221 0.2380 MDMin: 90 01:09:16 -2211.455898 0.5429 MDMin: 91 01:09:16 -2211.454208 0.5586 MDMin: 92 01:09:17 -2211.450694 0.2680 MDMin: 93 01:09:17 -2211.447297 0.2911 MDMin: 94 01:09:17 -2211.441289 0.3430 MDMin: 95 01:09:17 -2211.433882 0.4047 MDMin: 96 01:09:17 -2211.436898 0.4352 MDMin: 97 01:09:17 -2211.434995 0.4800 MDMin: 98 01:09:18 -2211.431425 0.5391 MDMin: 99 01:09:18 -2211.426691 0.5860 MDMin: 100 01:09:18 -2211.426645 0.6031 MDMin: 101 01:09:18 -2211.426325 0.6112 MDMin: 102 01:09:18 -2211.424606 0.6043 MDMin: 103 01:09:18 -2211.422334 0.5625 MDMin: 104 01:09:19 -2211.421394 0.5142 MDMin: 105 01:09:19 -2211.420828 0.1978 MDMin: 106 01:09:19 -2211.419767 0.1771 MDMin: 107 01:09:19 -2211.417319 0.1686 MDMin: 108 01:09:19 -2211.413365 0.2150 MDMin: 109 01:09:19 -2211.408820 0.2796 MDMin: 110 01:09:20 -2211.407776 0.2900 MDMin: 111 01:09:20 -2211.406675 0.3019 MDMin: 112 01:09:20 -2211.404202 0.3230 MDMin: 113 01:09:20 -2211.400388 0.3350 MDMin: 114 01:09:20 -2211.396330 0.3146 MDMin: 115 01:09:20 -2211.395072 0.3024 MDMin: 116 01:09:21 -2211.393933 0.2895 MDMin: 117 01:09:21 -2211.391474 0.2551 MDMin: 118 01:09:21 -2211.387653 0.1923 MDMin: 119 01:09:21 -2211.384144 0.1421 MDMin: 120 01:09:21 -2211.383397 0.1331 MDMin: 121 01:09:21 -2211.380800 0.1049 MDMin: 122 01:09:22 -2211.377759 0.0780 MDMin: 123 01:09:22 -2211.376345 0.0692 MDMin: 124 01:09:22 -2211.375428 0.0639 MDMin: 125 01:09:22 -2211.373319 0.0530 MDMin: 126 01:09:22 -2211.369971 0.0387 MDMin: 127 01:09:22 -2211.364835 0.7217 MDMin: 128 01:09:23 -2211.363747 0.1816 MDMin: 129 01:09:23 -2211.361072 0.1637 MDMin: 130 01:09:23 -2211.359076 0.1336 MDMin: 131 01:09:23 -2211.357951 0.0817 MDMin: 132 01:09:23 -2211.356069 0.0821 MDMin: 133 01:09:23 -2211.353442 0.0890 MDMin: 134 01:09:24 -2211.351307 0.1080 MDMin: 135 01:09:24 -2211.350518 0.1204 MDMin: 136 01:09:24 -2211.348798 0.1401 MDMin: 137 01:09:24 -2211.346217 0.1696 MDMin: 138 01:09:24 -2211.343584 0.1990 MDMin: 139 01:09:24 -2211.343076 0.2177 MDMin: 140 01:09:24 -2211.341886 0.2391 MDMin: 141 01:09:25 -2211.339753 0.2690 MDMin: 142 01:09:25 -2211.336987 0.2990 MDMin: 143 01:09:25 -2211.335968 0.4804 MDMin: 144 01:09:25 -2211.335528 0.2710 MDMin: 145 01:09:25 -2211.333767 0.2056 MDMin: 146 01:09:25 -2211.331569 0.2910 MDMin: 147 01:09:26 -2211.330344 0.1611 MDMin: 148 01:09:26 -2211.329343 0.0930 MDMin: 149 01:09:26 -2211.327611 0.0703 MDMin: 150 01:09:26 -2211.325277 0.1409 MDMin: 151 01:09:26 -2211.323448 0.3394 MDMin: 152 01:09:26 -2211.323229 0.0794 MDMin: 153 01:09:27 -2211.322665 0.2855 MDMin: 154 01:09:27 -2211.321801 0.3070 MDMin: 155 01:09:27 -2211.320005 0.3424 MDMin: 156 01:09:27 -2211.317181 0.1781 MDMin: 157 01:09:27 -2211.316788 0.1281 MDMin: 158 01:09:27 -2211.315454 0.3663 MDMin: 159 01:09:28 -2211.314910 0.3680 MDMin: 160 01:09:28 -2211.313454 0.1296 MDMin: 161 01:09:28 -2211.313108 0.3582 MDMin: 162 01:09:28 -2211.312358 0.1337 MDMin: 163 01:09:28 -2211.311911 0.3495 MDMin: 164 01:09:28 -2211.311290 0.3343 MDMin: 165 01:09:29 -2211.309913 0.1645 MDMin: 166 01:09:29 -2211.309708 0.1516 MDMin: 167 01:09:29 -2211.308743 0.3123 MDMin: 168 01:09:29 -2211.308442 0.2953 MDMin: 169 01:09:29 -2211.307828 0.2442 MDMin: 170 01:09:29 -2211.307500 0.1598 MDMin: 171 01:09:30 -2211.309274 0.1785 MDMin: 172 01:09:30 -2211.313812 0.3474 MDMin: 173 01:09:30 -2211.316249 0.2993 MDMin: 174 01:09:30 -2211.322509 0.3998 MDMin: 175 01:09:30 -2211.335693 0.6148 MDMin: 176 01:09:30 -2211.359350 1.0284 MDMin: 177 01:09:31 -2211.394789 1.5764 MDMin: 178 01:09:31 -2211.439629 1.7889 MDMin: 179 01:09:31 -2211.485456 1.2789 MDMin: 180 01:09:31 -2211.516547 0.9564 MDMin: 181 01:09:31 -2211.537640 1.2857 MDMin: 182 01:09:31 -2211.536549 1.5433 MDMin: 183 01:09:32 -2211.534554 1.7199 MDMin: 184 01:09:32 -2211.531673 1.1274 MDMin: 185 01:09:32 -2211.528073 0.6517 MDMin: 186 01:09:32 -2211.528151 0.6857 MDMin: 187 01:09:32 -2211.526090 0.6778 MDMin: 188 01:09:32 -2211.523246 0.5173 MDMin: 189 01:09:33 -2211.521795 0.4037 MDMin: 190 01:09:33 -2211.521404 0.3767 MDMin: 191 01:09:33 -2211.519785 0.2666 MDMin: 192 01:09:33 -2211.518736 0.2135 MDMin: 193 01:09:33 -2211.517844 0.1801 MDMin: 194 01:09:33 -2211.516141 0.8346 MDMin: 195 01:09:34 -2211.514593 0.2788 MDMin: 196 01:09:34 -2211.510698 0.3328 MDMin: 197 01:09:34 -2211.507704 0.3344 MDMin: 198 01:09:34 -2211.505329 0.3751 MDMin: 199 01:09:34 -2211.502616 0.4264 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2213.224230 Iterations: 16 Function evaluations: 32 Formation Energy: 4.33639999992 Migration Energy: -1.66022971637 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 01:09:36 -4326.448015 2.4074 MDMin: 1 01:09:36 -4326.959128 1.9237 MDMin: 2 01:09:36 -4327.338811 0.8972 MDMin: 3 01:09:37 -4327.446100 0.6551 MDMin: 4 01:09:37 -4327.477964 0.5662 MDMin: 5 01:09:37 -4327.494409 0.6142 MDMin: 6 01:09:38 -4327.503304 0.9021 MDMin: 7 01:09:38 -4327.505439 1.5663 MDMin: 8 01:09:38 -4327.502596 1.5116 MDMin: 9 01:09:39 -4327.516425 1.2104 MDMin: 10 01:09:39 -4327.522884 1.2905 MDMin: 11 01:09:39 -4327.524741 1.6147 MDMin: 12 01:09:39 -4327.526113 1.2637 MDMin: 13 01:09:40 -4327.527343 0.4541 MDMin: 14 01:09:40 -4327.527955 0.6727 MDMin: 15 01:09:40 -4327.528527 0.8409 MDMin: 16 01:09:41 -4327.529268 1.0649 MDMin: 17 01:09:41 -4327.530282 0.8861 MDMin: 18 01:09:41 -4327.525427 0.8864 MDMin: 19 01:09:42 -4327.531608 0.9588 MDMin: 20 01:09:42 -4327.531572 1.4009 MDMin: 21 01:09:42 -4327.531492 1.7068 MDMin: 22 01:09:42 -4327.531319 2.0246 MDMin: 23 01:09:43 -4327.531456 0.8863 MDMin: 24 01:09:43 -4327.531307 1.2980 MDMin: 25 01:09:43 -4327.531136 1.5573 MDMin: 26 01:09:44 -4327.530920 1.7214 MDMin: 27 01:09:44 -4327.530670 1.3856 MDMin: 28 01:09:44 -4327.530636 1.0331 MDMin: 29 01:09:45 -4327.531001 0.7729 MDMin: 30 01:09:45 -4327.530857 0.5611 MDMin: 31 01:09:45 -4327.530444 1.1698 MDMin: 32 01:09:45 -4327.529077 1.3369 MDMin: 33 01:09:46 -4327.526357 1.6196 MDMin: 34 01:09:46 -4327.523079 1.5200 MDMin: 35 01:09:46 -4327.520371 1.0046 MDMin: 36 01:09:47 -4327.520599 0.8372 MDMin: 37 01:09:47 -4327.519119 0.5161 MDMin: 38 01:09:47 -4327.517135 0.3541 MDMin: 39 01:09:48 -4327.516772 0.4031 MDMin: 40 01:09:48 -4327.516576 0.4454 MDMin: 41 01:09:48 -4327.515750 0.5239 MDMin: 42 01:09:48 -4327.514596 0.6131 MDMin: 43 01:09:49 -4327.513425 0.6375 MDMin: 44 01:09:49 -4327.514011 0.6350 MDMin: 45 01:09:49 -4327.513633 0.6013 MDMin: 46 01:09:50 -4327.512634 0.3708 MDMin: 47 01:09:50 -4327.512209 0.2526 MDMin: 48 01:09:50 -4327.511348 0.2761 MDMin: 49 01:09:51 -4327.510582 0.2413 MDMin: 50 01:09:51 -4327.510304 0.4798 MDMin: 51 01:09:51 -4327.510328 0.3275 MDMin: 52 01:09:51 -4327.510197 0.3733 MDMin: 53 01:09:52 -4327.509906 0.2910 MDMin: 54 01:09:52 -4327.509482 0.2032 MDMin: 55 01:09:52 -4327.509322 0.2092 MDMin: 56 01:09:53 -4327.509592 0.2167 MDMin: 57 01:09:53 -4327.509884 0.2230 MDMin: 58 01:09:53 -4327.510831 0.2344 MDMin: 59 01:09:54 -4327.513449 0.2662 MDMin: 60 01:09:54 -4327.517841 0.2992 MDMin: 61 01:09:54 -4327.520516 0.3121 MDMin: 62 01:09:54 -4327.523407 0.5030 MDMin: 63 01:09:55 -4327.525132 0.4266 MDMin: 64 01:09:55 -4327.528597 0.5742 MDMin: 65 01:09:55 -4327.533897 0.9531 MDMin: 66 01:09:56 -4327.539515 1.4258 MDMin: 67 01:09:56 -4327.543866 1.6765 MDMin: 68 01:09:56 -4327.548997 1.7645 MDMin: 69 01:09:57 -4327.556967 1.4940 MDMin: 70 01:09:57 -4327.567683 0.9805 MDMin: 71 01:09:57 -4327.577485 0.7349 MDMin: 72 01:09:57 -4327.588254 0.5391 MDMin: 73 01:09:58 -4327.607092 0.3783 MDMin: 74 01:09:58 -4327.630876 0.4132 MDMin: 75 01:09:58 -4327.648249 0.4226 MDMin: 76 01:09:59 -4327.649181 1.1386 MDMin: 77 01:09:59 -4327.646826 1.4163 MDMin: 78 01:09:59 -4327.641762 1.6333 MDMin: 79 01:09:59 -4327.628364 1.2798 MDMin: 80 01:10:00 -4327.607934 0.3314 MDMin: 81 01:10:00 -4327.633675 0.8416 MDMin: 82 01:10:00 -4327.630468 0.5412 MDMin: 83 01:10:01 -4327.626065 0.5055 MDMin: 84 01:10:01 -4327.626297 0.5454 MDMin: 85 01:10:01 -4327.625447 0.5797 MDMin: 86 01:10:02 -4327.622870 0.6115 MDMin: 87 01:10:02 -4327.619517 0.6224 MDMin: 88 01:10:02 -4327.618939 0.6125 MDMin: 89 01:10:03 -4327.618725 0.5928 MDMin: 90 01:10:03 -4327.617149 0.5431 MDMin: 91 01:10:03 -4327.614919 0.4624 MDMin: 92 01:10:03 -4327.614204 0.4007 MDMin: 93 01:10:04 -4327.614017 0.3573 MDMin: 94 01:10:04 -4327.612753 0.3076 MDMin: 95 01:10:04 -4327.610789 0.3314 MDMin: 96 01:10:05 -4327.609454 0.3434 MDMin: 97 01:10:05 -4327.609086 0.3476 MDMin: 98 01:10:05 -4327.607630 0.3489 MDMin: 99 01:10:06 -4327.605245 0.3335 MDMin: 100 01:10:06 -4327.602981 0.3063 MDMin: 101 01:10:06 -4327.602408 0.2937 MDMin: 102 01:10:07 -4327.600626 0.2633 MDMin: 103 01:10:07 -4327.597603 0.2067 MDMin: 104 01:10:07 -4327.592360 0.5729 MDMin: 105 01:10:08 -4327.593714 0.1634 MDMin: 106 01:10:08 -4327.593005 0.1564 MDMin: 107 01:10:08 -4327.590709 0.1301 MDMin: 108 01:10:09 -4327.587133 0.1157 MDMin: 109 01:10:09 -4327.580587 0.5599 MDMin: 110 01:10:09 -4327.581606 0.3691 MDMin: 111 01:10:09 -4327.577883 0.4159 MDMin: 112 01:10:10 -4327.571980 0.4629 MDMin: 113 01:10:10 -4327.570422 0.4923 MDMin: 114 01:10:10 -4327.571577 0.5135 MDMin: 115 01:10:11 -4327.569351 0.5391 MDMin: 116 01:10:11 -4327.564944 0.5586 MDMin: 117 01:10:11 -4327.562105 0.5604 MDMin: 118 01:10:12 -4327.562964 0.3725 MDMin: 119 01:10:12 -4327.561765 0.2777 MDMin: 120 01:10:12 -4327.559121 0.2551 MDMin: 121 01:10:12 -4327.555064 0.2722 MDMin: 122 01:10:13 -4327.551747 0.2335 MDMin: 123 01:10:13 -4327.551302 0.2388 MDMin: 124 01:10:13 -4327.548580 0.2313 MDMin: 125 01:10:14 -4327.545341 0.1862 MDMin: 126 01:10:14 -4327.543843 0.1824 MDMin: 127 01:10:14 -4327.542874 0.1707 MDMin: 128 01:10:15 -4327.540539 0.1465 MDMin: 129 01:10:15 -4327.536747 0.1100 MDMin: 130 01:10:15 -4327.531941 0.0727 MDMin: 131 01:10:16 -4327.531264 0.0686 MDMin: 132 01:10:16 -4327.530657 0.0651 MDMin: 133 01:10:16 -4327.528593 0.0553 MDMin: 134 01:10:17 -4327.525364 0.0425 MDMin: 135 01:10:17 -4327.522071 0.0331 MDMin: 136 01:10:17 -4327.521542 0.0313 MDMin: 137 01:10:18 -4327.520047 0.0287 MDMin: 138 01:10:18 -4327.517601 0.0288 MDMin: 139 01:10:18 -4327.515064 0.0290 MDMin: 140 01:10:18 -4327.514263 0.0291 MDMin: 141 01:10:19 -4327.513280 0.0292 MDMin: 142 01:10:19 -4327.511453 0.0293 MDMin: 143 01:10:19 -4327.509153 0.0295 MDMin: 144 01:10:20 -4327.507886 0.0296 MDMin: 145 01:10:20 -4327.507282 0.0297 MDMin: 146 01:10:20 -4327.505684 0.0299 MDMin: 147 01:10:21 -4327.503153 0.7407 MDMin: 148 01:10:21 -4327.502239 0.4016 MDMin: 149 01:10:21 -4327.499863 0.4184 MDMin: 150 01:10:22 -4327.499197 0.1452 MDMin: 151 01:10:22 -4327.497144 0.1579 MDMin: 152 01:10:22 -4327.494758 0.1977 MDMin: 153 01:10:22 -4327.492909 0.1911 MDMin: 154 01:10:23 -4327.491544 0.0768 MDMin: 155 01:10:23 -4327.489672 0.0911 MDMin: 156 01:10:23 -4327.487333 0.1402 MDMin: 157 01:10:24 -4327.485517 0.1718 MDMin: 158 01:10:24 -4327.484515 0.0586 MDMin: 159 01:10:24 -4327.482995 0.0582 MDMin: 160 01:10:25 -4327.480953 0.0858 MDMin: 161 01:10:25 -4327.479307 0.1408 MDMin: 162 01:10:25 -4327.478650 0.0568 MDMin: 163 01:10:26 -4327.477672 0.0613 MDMin: 164 01:10:26 -4327.476409 0.0691 MDMin: 165 01:10:26 -4327.475507 0.0773 MDMin: 166 01:10:26 -4327.475226 0.0817 MDMin: 167 01:10:27 -4327.474960 0.0879 MDMin: 168 01:10:27 -4327.474820 0.0987 MDMin: 169 01:10:27 -4327.474198 0.6057 MDMin: 170 01:10:28 -4327.474493 0.2654 MDMin: 171 01:10:28 -4327.473666 0.1853 MDMin: 172 01:10:28 -4327.472293 0.1687 MDMin: 173 01:10:29 -4327.473464 0.1565 MDMin: 174 01:10:29 -4327.473620 0.1848 MDMin: 175 01:10:29 -4327.474085 0.2400 MDMin: 176 01:10:29 -4327.474991 0.3185 MDMin: 177 01:10:30 -4327.476594 0.3937 MDMin: 178 01:10:30 -4327.478605 0.4986 MDMin: 179 01:10:30 -4327.482003 0.6895 MDMin: 180 01:10:31 -4327.487431 1.0063 MDMin: 181 01:10:31 -4327.494913 1.4158 MDMin: 182 01:10:31 -4327.504624 1.7496 MDMin: 183 01:10:32 -4327.517236 1.7546 MDMin: 184 01:10:32 -4327.533292 1.4248 MDMin: 185 01:10:32 -4327.552285 1.0670 MDMin: 186 01:10:33 -4327.572855 0.7819 MDMin: 187 01:10:33 -4327.598264 0.5275 MDMin: 188 01:10:33 -4327.627138 0.4930 MDMin: 189 01:10:33 -4327.653825 0.4891 MDMin: 190 01:10:34 -4327.681843 0.4846 MDMin: 191 01:10:34 -4327.692462 1.2887 MDMin: 192 01:10:34 -4327.690702 1.5631 MDMin: 193 01:10:35 -4327.687697 1.6973 MDMin: 194 01:10:35 -4327.666495 0.3753 MDMin: 195 01:10:35 -4327.683994 1.1977 MDMin: 196 01:10:36 -4327.682172 0.8610 MDMin: 197 01:10:36 -4327.678554 0.5746 MDMin: 198 01:10:36 -4327.652582 0.2297 MDMin: 199 01:10:37 -4327.675000 0.5997 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4328.912764 Iterations: 17 Function evaluations: 34 Formation Energy: 4.33639999992 Migration Energy: -1.18556437742 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.1427510271479377, 4.336399999917489] [4, -1.6602297163699404, 4.336399999915557] [5, -1.1855643774188138, 4.336399999916466] [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: [-1.1427510271479377, -1.6602297163699404] Fitting Results: (array([-2.0378493 , 24.16765338]), 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: [-1.6602297163699404, -1.1855643774188138] Fitting Results: (array([ -0.68755484, -62.25119199]), 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: [-1.1427510271479377, -1.6602297163699404, -1.1855643774188138] Fitting Results: (array([-1.45895153, 6.40119392]), array([0.14640253]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.336399999917489, 4.336399999915557] Fitting Results: (array([4.33640000e+00, 9.02221444e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.336399999915557, 4.336399999916466] Fitting Results: (array([ 4.33640000e+00, -1.19265273e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.336399999917489, 4.336399999915557, 4.336399999916466] Fitting Results: (array([4.33640000e+00, 4.71995037e-11]), array([8.60891305e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.6875548414700903, 0.7713966863424189] Vacancy Formation Energy: [4.336399999917417, 1.865174681370263e-12] 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" -0.6875548414700903 "source-unit" "eV" "source-std-uncert-value" 0.7713966863424189 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 4.336399999917417 "source-unit" "eV" "source-std-uncert-value" 1.865174681370263e-12 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" -34.6911999993381 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" ] } } ]