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 SW_StillingerWeber_1985_Si__MO_405512056662_006 diamond [5.430949784815312] 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 12:20:23 -926.710415 2.4074 MDMin: 1 12:20:24 -927.221528 1.9237 MDMin: 2 12:20:24 -927.601211 0.8972 MDMin: 3 12:20:24 -927.708500 0.6551 MDMin: 4 12:20:25 -927.740357 0.5662 MDMin: 5 12:20:25 -927.756723 0.6141 MDMin: 6 12:20:25 -927.765327 0.9028 MDMin: 7 12:20:25 -927.766955 1.5657 MDMin: 8 12:20:26 -927.764084 1.5120 MDMin: 9 12:20:26 -927.777190 1.2125 MDMin: 10 12:20:26 -927.783148 1.2829 MDMin: 11 12:20:27 -927.784681 1.6130 MDMin: 12 12:20:27 -927.785747 1.2879 MDMin: 13 12:20:27 -927.786710 0.4421 MDMin: 14 12:20:28 -927.787291 0.6683 MDMin: 15 12:20:28 -927.787636 0.8349 MDMin: 16 12:20:28 -927.788009 1.0628 MDMin: 17 12:20:28 -927.788593 0.9101 MDMin: 18 12:20:29 -927.784190 0.8925 MDMin: 19 12:20:29 -927.789491 0.9111 MDMin: 20 12:20:29 -927.789371 1.3338 MDMin: 21 12:20:30 -927.789157 1.7597 MDMin: 22 12:20:30 -927.788820 1.5670 MDMin: 23 12:20:31 -927.788929 0.8428 MDMin: 24 12:20:31 -927.788673 1.2155 MDMin: 25 12:20:31 -927.788353 1.5145 MDMin: 26 12:20:31 -927.788006 1.7114 MDMin: 27 12:20:32 -927.787787 1.4433 MDMin: 28 12:20:32 -927.787820 1.1474 MDMin: 29 12:20:32 -927.787951 0.8417 MDMin: 30 12:20:33 -927.787883 0.5950 MDMin: 31 12:20:33 -927.787817 0.5249 MDMin: 32 12:20:33 -927.786866 1.2077 MDMin: 33 12:20:33 -927.785328 1.3730 MDMin: 34 12:20:34 -927.782385 1.6320 MDMin: 35 12:20:34 -927.778793 1.4184 MDMin: 36 12:20:34 -927.757788 0.6155 MDMin: 37 12:20:34 -927.775767 0.7991 MDMin: 38 12:20:35 -927.774130 0.4903 MDMin: 39 12:20:35 -927.773574 0.3980 MDMin: 40 12:20:35 -927.772511 0.3194 MDMin: 41 12:20:36 -927.771144 0.3966 MDMin: 42 12:20:36 -927.770184 0.4724 MDMin: 43 12:20:36 -927.769899 0.5144 MDMin: 44 12:20:36 -927.769413 0.5655 MDMin: 45 12:20:37 -927.768790 0.6171 MDMin: 46 12:20:37 -927.768296 0.6309 MDMin: 47 12:20:37 -927.768139 0.6220 MDMin: 48 12:20:38 -927.767890 0.5920 MDMin: 49 12:20:38 -927.767548 0.5159 MDMin: 50 12:20:38 -927.767270 0.4234 MDMin: 51 12:20:39 -927.767156 0.3655 MDMin: 52 12:20:39 -927.767011 0.2945 MDMin: 53 12:20:40 -927.766887 0.2170 MDMin: 54 12:20:40 -927.766747 0.2982 MDMin: 55 12:20:40 -927.766741 0.2525 MDMin: 56 12:20:41 -927.766841 0.2356 MDMin: 57 12:20:41 -927.767428 0.3522 MDMin: 58 12:20:41 -927.768539 0.3423 MDMin: 59 12:20:42 -927.769401 0.3827 MDMin: 60 12:20:42 -927.769995 0.4086 MDMin: 61 12:20:42 -927.771127 0.4682 MDMin: 62 12:20:43 -927.772983 0.7421 MDMin: 63 12:20:43 -927.774976 1.1165 MDMin: 64 12:20:43 -927.776576 1.4329 MDMin: 65 12:20:43 -927.778531 1.7146 MDMin: 66 12:20:43 -927.781446 1.7451 MDMin: 67 12:20:43 -927.785305 1.3176 MDMin: 68 12:20:43 -927.789053 0.9662 MDMin: 69 12:20:43 -927.792895 0.7310 MDMin: 70 12:20:43 -927.799266 0.4569 MDMin: 71 12:20:43 -927.807638 0.4297 MDMin: 72 12:20:44 -927.815103 0.2941 MDMin: 73 12:20:44 -927.823790 0.3012 MDMin: 74 12:20:44 -927.837743 0.3256 MDMin: 75 12:20:44 -927.854264 0.3537 MDMin: 76 12:20:44 -927.867018 0.3548 MDMin: 77 12:20:44 -927.879165 0.9940 MDMin: 78 12:20:44 -927.876581 1.2658 MDMin: 79 12:20:44 -927.872096 1.6106 MDMin: 80 12:20:45 -927.864925 1.5183 MDMin: 81 12:20:45 -927.853775 0.4553 MDMin: 82 12:20:45 -927.862611 1.0252 MDMin: 83 12:20:45 -927.859742 0.6617 MDMin: 84 12:20:45 -927.855868 0.5381 MDMin: 85 12:20:45 -927.854859 0.5607 MDMin: 86 12:20:45 -927.853660 0.5759 MDMin: 87 12:20:46 -927.851263 0.5868 MDMin: 88 12:20:46 -927.848356 0.5734 MDMin: 89 12:20:47 -927.846876 0.5474 MDMin: 90 12:20:47 -927.846104 0.5225 MDMin: 91 12:20:47 -927.844408 0.4635 MDMin: 92 12:20:48 -927.842056 0.3605 MDMin: 93 12:20:48 -927.840466 0.3038 MDMin: 94 12:20:48 -927.839849 0.3154 MDMin: 95 12:20:48 -927.838203 0.3415 MDMin: 96 12:20:48 -927.835322 0.3734 MDMin: 97 12:20:48 -927.830713 0.3788 MDMin: 98 12:20:48 -927.822160 0.3397 MDMin: 99 12:20:49 -927.826798 0.3298 MDMin: 100 12:20:49 -927.823400 0.2821 MDMin: 101 12:20:50 -927.822234 0.2539 MDMin: 102 12:20:51 -927.821746 0.2372 MDMin: 103 12:20:51 -927.819473 0.1984 MDMin: 104 12:20:51 -927.815636 0.1394 MDMin: 105 12:20:52 -927.810340 0.1095 MDMin: 106 12:20:53 -927.810633 0.1117 MDMin: 107 12:20:53 -927.809270 0.1147 MDMin: 108 12:20:54 -927.806611 0.1211 MDMin: 109 12:20:55 -927.802904 0.1299 MDMin: 110 12:20:55 -927.800877 0.1349 MDMin: 111 12:20:55 -927.800566 0.1372 MDMin: 112 12:20:56 -927.798246 0.1443 MDMin: 113 12:20:57 -927.794638 0.1565 MDMin: 114 12:20:57 -927.790203 0.1715 MDMin: 115 12:20:58 -927.788964 0.1780 MDMin: 116 12:20:59 -927.788595 0.1814 MDMin: 117 12:21:00 -927.786464 0.1924 MDMin: 118 12:21:00 -927.783360 0.2097 MDMin: 119 12:21:01 -927.780340 0.2263 MDMin: 120 12:21:01 -927.779927 0.2339 MDMin: 121 12:21:02 -927.778613 0.2444 MDMin: 122 12:21:03 -927.776464 0.2616 MDMin: 123 12:21:04 -927.774053 0.2800 MDMin: 124 12:21:04 -927.773068 0.2909 MDMin: 125 12:21:05 -927.772314 0.2993 MDMin: 126 12:21:05 -927.770709 0.3123 MDMin: 127 12:21:05 -927.768604 0.3255 MDMin: 128 12:21:06 -927.767207 0.3320 MDMin: 129 12:21:06 -927.766664 0.3344 MDMin: 130 12:21:07 -927.765334 0.3351 MDMin: 131 12:21:08 -927.763445 0.3285 MDMin: 132 12:21:08 -927.761986 0.3170 MDMin: 133 12:21:09 -927.761488 0.3090 MDMin: 134 12:21:09 -927.760320 0.2933 MDMin: 135 12:21:10 -927.758599 0.2644 MDMin: 136 12:21:10 -927.757240 0.2386 MDMin: 137 12:21:11 -927.756776 0.2260 MDMin: 138 12:21:12 -927.755676 0.2037 MDMin: 139 12:21:12 -927.754034 0.1702 MDMin: 140 12:21:13 -927.752775 0.1467 MDMin: 141 12:21:14 -927.752373 0.1376 MDMin: 142 12:21:14 -927.751329 0.1202 MDMin: 143 12:21:16 -927.749741 0.0956 MDMin: 144 12:21:16 -927.748487 0.0798 MDMin: 145 12:21:17 -927.748172 0.0750 MDMin: 146 12:21:18 -927.747293 0.0656 MDMin: 147 12:21:20 -927.745948 0.0522 MDMin: 148 12:21:20 -927.744820 0.0549 MDMin: 149 12:21:21 -927.744570 0.0540 MDMin: 150 12:21:22 -927.744058 0.0572 MDMin: 151 12:21:23 -927.743276 0.0620 MDMin: 152 12:21:24 -927.742640 0.0684 MDMin: 153 12:21:24 -927.742478 0.0705 MDMin: 154 12:21:24 -927.742304 0.0740 MDMin: 155 12:21:24 -927.742075 0.0796 MDMin: 156 12:21:25 -927.742016 0.0879 MDMin: 157 12:21:25 -927.742150 0.0917 MDMin: 158 12:21:26 -927.742296 0.0952 MDMin: 159 12:21:27 -927.742722 0.1019 MDMin: 160 12:21:27 -927.743800 0.1128 MDMin: 161 12:21:28 -927.745298 0.1212 MDMin: 162 12:21:29 -927.746031 0.1253 MDMin: 163 12:21:30 -927.747033 0.1291 MDMin: 164 12:21:31 -927.749105 0.1359 MDMin: 165 12:21:31 -927.751995 0.1418 MDMin: 166 12:21:31 -927.753868 0.1450 MDMin: 167 12:21:31 -927.755143 0.1462 MDMin: 168 12:21:32 -927.757994 0.1483 MDMin: 169 12:21:32 -927.762604 0.1487 MDMin: 170 12:21:32 -927.766590 0.1467 MDMin: 171 12:21:33 -927.765744 1.4719 MDMin: 172 12:21:33 -927.765732 1.1056 MDMin: 173 12:21:34 -927.765534 0.3390 MDMin: 174 12:21:34 -927.765388 0.2439 MDMin: 175 12:21:35 -927.765031 0.2875 MDMin: 176 12:21:35 -927.764412 0.3922 MDMin: 177 12:21:36 -927.763662 0.6297 MDMin: 178 12:21:36 -927.763208 0.8744 MDMin: 179 12:21:37 -927.763015 1.0762 MDMin: 180 12:21:37 -927.762777 1.3097 MDMin: 181 12:21:38 -927.762497 1.5079 MDMin: 182 12:21:38 -927.762261 1.3431 MDMin: 183 12:21:39 -927.762157 1.0277 MDMin: 184 12:21:40 -927.762135 0.8472 MDMin: 185 12:21:41 -927.762124 0.5236 MDMin: 186 12:21:42 -927.762223 0.1953 MDMin: 187 12:21:42 -927.762390 0.1342 MDMin: 188 12:21:43 -927.762479 0.1400 MDMin: 189 12:21:44 -927.762817 0.1331 MDMin: 190 12:21:45 -927.763331 0.1020 MDMin: 191 12:21:46 -927.763709 0.1034 MDMin: 192 12:21:46 -927.764136 0.0992 MDMin: 193 12:21:47 -927.764931 0.0989 MDMin: 194 12:21:47 -927.766104 0.0965 MDMin: 195 12:21:48 -927.767003 0.0983 MDMin: 196 12:21:49 -927.767648 0.0968 MDMin: 197 12:21:49 -927.768993 0.0975 MDMin: 198 12:21:50 -927.771284 0.0971 MDMin: 199 12:21:51 -927.773791 0.0994 MDMin: 200 12:21:51 -927.774909 0.0977 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 929.131682 Iterations: 17 Function evaluations: 34 Formation Energy: 4.336399999917489 Migration Energy: -1.1420815480668125 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:21:53 -2210.284815 2.4074 MDMin: 1 12:21:54 -2210.795928 1.9237 MDMin: 2 12:21:54 -2211.175611 0.8972 MDMin: 3 12:21:55 -2211.282900 0.6551 MDMin: 4 12:21:56 -2211.314764 0.5662 MDMin: 5 12:21:57 -2211.331208 0.6142 MDMin: 6 12:21:58 -2211.340103 0.9021 MDMin: 7 12:21:58 -2211.342224 1.5663 MDMin: 8 12:21:59 -2211.339360 1.5116 MDMin: 9 12:22:00 -2211.353168 1.2107 MDMin: 10 12:22:01 -2211.359573 1.2900 MDMin: 11 12:22:02 -2211.361383 1.6146 MDMin: 12 12:22:03 -2211.362700 1.2657 MDMin: 13 12:22:03 -2211.363878 0.4531 MDMin: 14 12:22:05 -2211.364415 0.6720 MDMin: 15 12:22:05 -2211.364924 0.8400 MDMin: 16 12:22:06 -2211.365561 1.0648 MDMin: 17 12:22:07 -2211.366453 0.8896 MDMin: 18 12:22:08 -2211.361581 0.8873 MDMin: 19 12:22:08 -2211.367656 0.9542 MDMin: 20 12:22:09 -2211.367587 1.3940 MDMin: 21 12:22:09 -2211.367453 1.7152 MDMin: 22 12:22:10 -2211.367209 1.9649 MDMin: 23 12:22:11 -2211.367337 0.8802 MDMin: 24 12:22:11 -2211.367139 1.2872 MDMin: 25 12:22:12 -2211.366921 1.5507 MDMin: 26 12:22:13 -2211.366660 1.7208 MDMin: 27 12:22:14 -2211.366378 1.3958 MDMin: 28 12:22:14 -2211.366326 1.0487 MDMin: 29 12:22:15 -2211.366667 0.7846 MDMin: 30 12:22:16 -2211.366509 0.5375 MDMin: 31 12:22:17 -2211.366217 0.5583 MDMin: 32 12:22:18 -2211.364615 1.2037 MDMin: 33 12:22:18 -2211.363160 1.3685 MDMin: 34 12:22:18 -2211.360374 1.6408 MDMin: 35 12:22:18 -2211.357039 1.4467 MDMin: 36 12:22:18 -2211.353350 0.6823 MDMin: 37 12:22:19 -2211.354411 0.8707 MDMin: 38 12:22:19 -2211.352979 0.5489 MDMin: 39 12:22:19 -2211.352419 0.4384 MDMin: 40 12:22:19 -2211.351499 0.3289 MDMin: 41 12:22:19 -2211.350298 0.3999 MDMin: 42 12:22:20 -2211.349426 0.4687 MDMin: 43 12:22:21 -2211.349207 0.5126 MDMin: 44 12:22:22 -2211.348727 0.5643 MDMin: 45 12:22:23 -2211.348079 0.6162 MDMin: 46 12:22:23 -2211.347527 0.6344 MDMin: 47 12:22:24 -2211.347469 0.6295 MDMin: 48 12:22:25 -2211.347224 0.6039 MDMin: 49 12:22:26 -2211.346827 0.5363 MDMin: 50 12:22:27 -2211.346458 0.4465 MDMin: 51 12:22:28 -2211.346386 0.3867 MDMin: 52 12:22:29 -2211.346115 0.2618 MDMin: 53 12:22:30 -2211.345899 0.2947 MDMin: 54 12:22:30 -2211.345755 0.3182 MDMin: 55 12:22:31 -2211.345553 0.3752 MDMin: 56 12:22:32 -2211.345644 0.2610 MDMin: 57 12:22:33 -2211.345840 0.2057 MDMin: 58 12:22:33 -2211.346702 0.2356 MDMin: 59 12:22:34 -2211.347939 0.2622 MDMin: 60 12:22:35 -2211.348764 0.2752 MDMin: 61 12:22:36 -2211.351082 0.3028 MDMin: 62 12:22:38 -2211.354248 0.4568 MDMin: 63 12:22:39 -2211.356038 0.3527 MDMin: 64 12:22:40 -2211.359042 0.5318 MDMin: 65 12:22:42 -2211.363045 0.8411 MDMin: 66 12:22:44 -2211.366507 1.2134 MDMin: 67 12:22:44 -2211.369311 1.4909 MDMin: 68 12:22:45 -2211.373179 1.7424 MDMin: 69 12:22:46 -2211.378926 1.6467 MDMin: 70 12:22:47 -2211.386085 1.1703 MDMin: 71 12:22:47 -2211.392206 0.8767 MDMin: 72 12:22:48 -2211.399263 0.6427 MDMin: 73 12:22:49 -2211.412088 0.4512 MDMin: 74 12:22:51 -2211.429208 0.3633 MDMin: 75 12:22:51 -2211.442219 0.4215 MDMin: 76 12:22:52 -2211.461319 0.4200 MDMin: 77 12:22:53 -2211.484138 0.4683 MDMin: 78 12:22:54 -2211.486627 0.3162 MDMin: 79 12:22:56 -2211.485442 0.1441 MDMin: 80 12:22:57 -2211.477799 1.3486 MDMin: 81 12:22:58 -2211.483128 1.4967 MDMin: 82 12:22:59 -2211.480089 1.6990 MDMin: 83 12:23:00 -2211.475591 1.3895 MDMin: 84 12:23:01 -2211.469206 0.4600 MDMin: 85 12:23:02 -2211.410020 0.8196 MDMin: 86 12:23:03 -2211.463103 0.4000 MDMin: 87 12:23:04 -2211.443506 0.4419 MDMin: 88 12:23:05 -2211.459483 0.5211 MDMin: 89 12:23:06 -2211.457221 0.2380 MDMin: 90 12:23:07 -2211.455899 0.5429 MDMin: 91 12:23:07 -2211.454208 0.5586 MDMin: 92 12:23:08 -2211.450694 0.2680 MDMin: 93 12:23:09 -2211.447297 0.2911 MDMin: 94 12:23:11 -2211.441289 0.3430 MDMin: 95 12:23:11 -2211.433882 0.4047 MDMin: 96 12:23:12 -2211.436899 0.4352 MDMin: 97 12:23:13 -2211.434995 0.4800 MDMin: 98 12:23:14 -2211.431425 0.5391 MDMin: 99 12:23:15 -2211.426691 0.5860 MDMin: 100 12:23:16 -2211.426645 0.6031 MDMin: 101 12:23:17 -2211.426325 0.6112 MDMin: 102 12:23:18 -2211.424607 0.6043 MDMin: 103 12:23:19 -2211.422334 0.5625 MDMin: 104 12:23:20 -2211.421395 0.5142 MDMin: 105 12:23:20 -2211.420828 0.1978 MDMin: 106 12:23:21 -2211.419767 0.1771 MDMin: 107 12:23:21 -2211.417319 0.1686 MDMin: 108 12:23:22 -2211.413365 0.2150 MDMin: 109 12:23:23 -2211.408821 0.2796 MDMin: 110 12:23:24 -2211.407776 0.2900 MDMin: 111 12:23:25 -2211.406675 0.3019 MDMin: 112 12:23:26 -2211.404202 0.3230 MDMin: 113 12:23:26 -2211.400388 0.3350 MDMin: 114 12:23:26 -2211.396331 0.3147 MDMin: 115 12:23:26 -2211.395073 0.3024 MDMin: 116 12:23:27 -2211.393933 0.2895 MDMin: 117 12:23:28 -2211.391474 0.2550 MDMin: 118 12:23:29 -2211.387654 0.1923 MDMin: 119 12:23:30 -2211.384152 0.1422 MDMin: 120 12:23:31 -2211.383406 0.1332 MDMin: 121 12:23:32 -2211.380807 0.1050 MDMin: 122 12:23:32 -2211.377784 0.0783 MDMin: 123 12:23:32 -2211.376387 0.0695 MDMin: 124 12:23:32 -2211.375450 0.0641 MDMin: 125 12:23:33 -2211.373341 0.0531 MDMin: 126 12:23:34 -2211.370022 0.0389 MDMin: 127 12:23:35 -2211.365261 0.7186 MDMin: 128 12:23:36 -2211.364202 0.1953 MDMin: 129 12:23:37 -2211.361569 0.1767 MDMin: 130 12:23:37 -2211.359679 0.1313 MDMin: 131 12:23:37 -2211.358487 0.0818 MDMin: 132 12:23:37 -2211.356580 0.0823 MDMin: 133 12:23:38 -2211.354008 0.0882 MDMin: 134 12:23:38 -2211.352020 0.1061 MDMin: 135 12:23:39 -2211.351145 0.1188 MDMin: 136 12:23:40 -2211.349385 0.1385 MDMin: 137 12:23:41 -2211.346806 0.1676 MDMin: 138 12:23:41 -2211.344316 0.1958 MDMin: 139 12:23:42 -2211.343787 0.2142 MDMin: 140 12:23:43 -2211.342489 0.2362 MDMin: 141 12:23:43 -2211.340290 0.2664 MDMin: 142 12:23:44 -2211.337595 0.2959 MDMin: 143 12:23:45 -2211.336571 0.4768 MDMin: 144 12:23:46 -2211.336065 0.2694 MDMin: 145 12:23:47 -2211.334278 0.2035 MDMin: 146 12:23:48 -2211.331979 0.2873 MDMin: 147 12:23:49 -2211.330709 0.1710 MDMin: 148 12:23:49 -2211.329790 0.0914 MDMin: 149 12:23:50 -2211.328057 0.0680 MDMin: 150 12:23:50 -2211.325545 0.1067 MDMin: 151 12:23:50 -2211.322412 0.3485 MDMin: 152 12:23:51 -2211.323284 0.0897 MDMin: 153 12:23:51 -2211.322539 0.2749 MDMin: 154 12:23:52 -2211.321702 0.2966 MDMin: 155 12:23:52 -2211.319934 0.3342 MDMin: 156 12:23:53 -2211.317255 0.1792 MDMin: 157 12:23:53 -2211.316862 0.1224 MDMin: 158 12:23:53 -2211.315402 0.3634 MDMin: 159 12:23:53 -2211.314860 0.3671 MDMin: 160 12:23:54 -2211.313482 0.3610 MDMin: 161 12:23:55 -2211.311261 0.1700 MDMin: 162 12:23:56 -2211.310995 0.1557 MDMin: 163 12:23:56 -2211.309955 0.3343 MDMin: 164 12:23:57 -2211.309554 0.3200 MDMin: 165 12:23:57 -2211.308639 0.2729 MDMin: 166 12:23:58 -2211.307622 0.1863 MDMin: 167 12:23:59 -2211.307724 0.2548 MDMin: 168 12:24:00 -2211.308061 0.1506 MDMin: 169 12:24:01 -2211.309006 0.1723 MDMin: 170 12:24:02 -2211.311615 0.2229 MDMin: 171 12:24:03 -2211.317732 0.3229 MDMin: 172 12:24:04 -2211.328777 0.4940 MDMin: 173 12:24:05 -2211.341891 0.7216 MDMin: 174 12:24:05 -2211.356082 0.9736 MDMin: 175 12:24:06 -2211.376913 1.3677 MDMin: 176 12:24:07 -2211.408344 1.7374 MDMin: 177 12:24:08 -2211.452049 1.6833 MDMin: 178 12:24:08 -2211.501571 1.0787 MDMin: 179 12:24:10 -2211.534547 0.7874 MDMin: 180 12:24:11 -2211.537163 1.3408 MDMin: 181 12:24:12 -2211.535915 1.6026 MDMin: 182 12:24:13 -2211.533717 1.6820 MDMin: 183 12:24:13 -2211.530609 0.9543 MDMin: 184 12:24:14 -2211.527429 0.8166 MDMin: 185 12:24:15 -2211.526883 0.6888 MDMin: 186 12:24:16 -2211.524604 0.6605 MDMin: 187 12:24:16 -2211.522918 0.5844 MDMin: 188 12:24:17 -2211.522198 0.5405 MDMin: 189 12:24:18 -2211.520514 0.4224 MDMin: 190 12:24:19 -2211.517591 0.2171 MDMin: 191 12:24:19 -2211.514653 0.1508 MDMin: 192 12:24:20 -2211.514274 0.1115 MDMin: 193 12:24:21 -2211.511294 0.7619 MDMin: 194 12:24:22 -2211.510108 0.3442 MDMin: 195 12:24:23 -2211.506663 0.3556 MDMin: 196 12:24:23 -2211.504127 0.3324 MDMin: 197 12:24:24 -2211.501588 0.3720 MDMin: 198 12:24:24 -2211.498599 0.4238 MDMin: 199 12:24:25 -2211.495577 0.4759 MDMin: 200 12:24:26 -2211.493226 0.5156 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2213.221143 Iterations: 14 Function evaluations: 28 Formation Energy: 4.336399999916466 Migration Energy: -1.6571434676275203 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:24:26 -4326.448015 2.4074 MDMin: 1 12:24:27 -4326.959128 1.9237 MDMin: 2 12:24:28 -4327.338811 0.8972 MDMin: 3 12:24:28 -4327.446100 0.6551 MDMin: 4 12:24:29 -4327.477964 0.5662 MDMin: 5 12:24:30 -4327.494408 0.6142 MDMin: 6 12:24:30 -4327.503304 0.9021 MDMin: 7 12:24:31 -4327.505438 1.5663 MDMin: 8 12:24:32 -4327.502595 1.5116 MDMin: 9 12:24:32 -4327.516425 1.2104 MDMin: 10 12:24:33 -4327.522884 1.2905 MDMin: 11 12:24:35 -4327.524741 1.6147 MDMin: 12 12:24:36 -4327.526113 1.2637 MDMin: 13 12:24:37 -4327.527342 0.4541 MDMin: 14 12:24:37 -4327.527954 0.6727 MDMin: 15 12:24:38 -4327.528527 0.8409 MDMin: 16 12:24:39 -4327.529268 1.0649 MDMin: 17 12:24:40 -4327.530282 0.8861 MDMin: 18 12:24:40 -4327.525427 0.8864 MDMin: 19 12:24:41 -4327.531608 0.9588 MDMin: 20 12:24:42 -4327.531572 1.4009 MDMin: 21 12:24:42 -4327.531492 1.7068 MDMin: 22 12:24:44 -4327.531319 2.0246 MDMin: 23 12:24:44 -4327.531456 0.8863 MDMin: 24 12:24:45 -4327.531307 1.2980 MDMin: 25 12:24:47 -4327.531136 1.5573 MDMin: 26 12:24:48 -4327.530920 1.7214 MDMin: 27 12:24:49 -4327.530670 1.3856 MDMin: 28 12:24:50 -4327.530636 1.0331 MDMin: 29 12:24:50 -4327.531000 0.7729 MDMin: 30 12:24:50 -4327.530857 0.5611 MDMin: 31 12:24:51 -4327.530444 1.1698 MDMin: 32 12:24:52 -4327.529077 1.3369 MDMin: 33 12:24:53 -4327.526357 1.6196 MDMin: 34 12:24:53 -4327.523079 1.5200 MDMin: 35 12:24:54 -4327.520371 1.0046 MDMin: 36 12:24:55 -4327.520599 0.8372 MDMin: 37 12:24:56 -4327.519119 0.5161 MDMin: 38 12:24:56 -4327.517135 0.3541 MDMin: 39 12:24:57 -4327.516772 0.4031 MDMin: 40 12:24:58 -4327.516576 0.4454 MDMin: 41 12:24:59 -4327.515750 0.5239 MDMin: 42 12:25:00 -4327.514596 0.6131 MDMin: 43 12:25:01 -4327.513425 0.6375 MDMin: 44 12:25:01 -4327.514011 0.6350 MDMin: 45 12:25:02 -4327.513633 0.6013 MDMin: 46 12:25:03 -4327.512634 0.3708 MDMin: 47 12:25:04 -4327.512209 0.2526 MDMin: 48 12:25:04 -4327.511347 0.2761 MDMin: 49 12:25:05 -4327.510582 0.2413 MDMin: 50 12:25:06 -4327.510304 0.4798 MDMin: 51 12:25:07 -4327.510328 0.3275 MDMin: 52 12:25:08 -4327.510196 0.3733 MDMin: 53 12:25:08 -4327.509906 0.2910 MDMin: 54 12:25:10 -4327.509481 0.2032 MDMin: 55 12:25:11 -4327.509322 0.2092 MDMin: 56 12:25:11 -4327.509592 0.2167 MDMin: 57 12:25:12 -4327.509883 0.2230 MDMin: 58 12:25:13 -4327.510831 0.2344 MDMin: 59 12:25:13 -4327.513449 0.2662 MDMin: 60 12:25:13 -4327.517841 0.2992 MDMin: 61 12:25:14 -4327.520515 0.3121 MDMin: 62 12:25:15 -4327.523407 0.5030 MDMin: 63 12:25:15 -4327.525132 0.4266 MDMin: 64 12:25:16 -4327.528597 0.5742 MDMin: 65 12:25:17 -4327.533897 0.9531 MDMin: 66 12:25:18 -4327.539515 1.4258 MDMin: 67 12:25:19 -4327.543867 1.6765 MDMin: 68 12:25:19 -4327.548998 1.7645 MDMin: 69 12:25:20 -4327.556967 1.4940 MDMin: 70 12:25:20 -4327.567684 0.9805 MDMin: 71 12:25:22 -4327.577487 0.7348 MDMin: 72 12:25:22 -4327.588256 0.5391 MDMin: 73 12:25:23 -4327.607094 0.3783 MDMin: 74 12:25:24 -4327.630880 0.4132 MDMin: 75 12:25:24 -4327.648254 0.4226 MDMin: 76 12:25:25 -4327.649181 1.1386 MDMin: 77 12:25:26 -4327.646826 1.4163 MDMin: 78 12:25:27 -4327.641762 1.6333 MDMin: 79 12:25:27 -4327.628366 1.2797 MDMin: 80 12:25:28 -4327.607916 0.3314 MDMin: 81 12:25:28 -4327.633674 0.8415 MDMin: 82 12:25:29 -4327.630466 0.5411 MDMin: 83 12:25:30 -4327.626065 0.5055 MDMin: 84 12:25:31 -4327.626299 0.5454 MDMin: 85 12:25:32 -4327.625446 0.5797 MDMin: 86 12:25:32 -4327.622868 0.6115 MDMin: 87 12:25:33 -4327.619517 0.6224 MDMin: 88 12:25:33 -4327.618942 0.6125 MDMin: 89 12:25:34 -4327.618724 0.5928 MDMin: 90 12:25:34 -4327.617149 0.5431 MDMin: 91 12:25:35 -4327.614919 0.4624 MDMin: 92 12:25:36 -4327.614207 0.4007 MDMin: 93 12:25:37 -4327.614017 0.3574 MDMin: 94 12:25:38 -4327.612753 0.3076 MDMin: 95 12:25:38 -4327.610790 0.3313 MDMin: 96 12:25:39 -4327.609459 0.3434 MDMin: 97 12:25:40 -4327.609089 0.3476 MDMin: 98 12:25:41 -4327.607633 0.3489 MDMin: 99 12:25:41 -4327.605250 0.3335 MDMin: 100 12:25:42 -4327.602993 0.3065 MDMin: 101 12:25:43 -4327.602420 0.2939 MDMin: 102 12:25:43 -4327.600637 0.2635 MDMin: 103 12:25:44 -4327.597614 0.2069 MDMin: 104 12:25:45 -4327.592364 0.5728 MDMin: 105 12:25:46 -4327.593726 0.1635 MDMin: 106 12:25:47 -4327.593018 0.1565 MDMin: 107 12:25:48 -4327.590722 0.1302 MDMin: 108 12:25:49 -4327.587145 0.1156 MDMin: 109 12:25:49 -4327.580604 0.5599 MDMin: 110 12:25:50 -4327.581617 0.3690 MDMin: 111 12:25:51 -4327.577893 0.4158 MDMin: 112 12:25:52 -4327.571989 0.4628 MDMin: 113 12:25:52 -4327.570435 0.4923 MDMin: 114 12:25:53 -4327.571588 0.5135 MDMin: 115 12:25:55 -4327.569361 0.5391 MDMin: 116 12:25:56 -4327.564954 0.5586 MDMin: 117 12:25:57 -4327.562116 0.5604 MDMin: 118 12:25:58 -4327.562974 0.3725 MDMin: 119 12:25:59 -4327.561776 0.2777 MDMin: 120 12:26:00 -4327.559131 0.2551 MDMin: 121 12:26:01 -4327.555074 0.2722 MDMin: 122 12:26:02 -4327.551757 0.2335 MDMin: 123 12:26:03 -4327.551312 0.2388 MDMin: 124 12:26:04 -4327.548590 0.2314 MDMin: 125 12:26:04 -4327.545350 0.1862 MDMin: 126 12:26:05 -4327.543850 0.1824 MDMin: 127 12:26:05 -4327.542883 0.1708 MDMin: 128 12:26:06 -4327.540548 0.1465 MDMin: 129 12:26:07 -4327.536754 0.1101 MDMin: 130 12:26:08 -4327.531921 0.0725 MDMin: 131 12:26:09 -4327.531221 0.0684 MDMin: 132 12:26:09 -4327.530656 0.0651 MDMin: 133 12:26:10 -4327.528615 0.0553 MDMin: 134 12:26:11 -4327.525494 0.0431 MDMin: 135 12:26:11 -4327.522670 0.0349 MDMin: 136 12:26:12 -4327.522190 0.0331 MDMin: 137 12:26:13 -4327.520336 0.0290 MDMin: 138 12:26:14 -4327.517383 0.0289 MDMin: 139 12:26:14 -4327.514157 0.0291 MDMin: 140 12:26:15 -4327.513387 0.0291 MDMin: 141 12:26:16 -4327.512714 0.0292 MDMin: 142 12:26:17 -4327.510944 0.0294 MDMin: 143 12:26:18 -4327.508123 0.0296 MDMin: 144 12:26:19 -4327.504351 0.0300 MDMin: 145 12:26:20 -4327.499570 0.7456 MDMin: 146 12:26:20 -4327.498784 0.4589 MDMin: 147 12:26:21 -4327.496491 0.4254 MDMin: 148 12:26:22 -4327.495987 0.1716 MDMin: 149 12:26:22 -4327.494105 0.1830 MDMin: 150 12:26:23 -4327.492097 0.1697 MDMin: 151 12:26:23 -4327.490302 0.1647 MDMin: 152 12:26:24 -4327.488773 0.0983 MDMin: 153 12:26:25 -4327.487141 0.0920 MDMin: 154 12:26:25 -4327.485419 0.0799 MDMin: 155 12:26:26 -4327.484001 0.0669 MDMin: 156 12:26:26 -4327.482862 0.0591 MDMin: 157 12:26:26 -4327.481576 0.0586 MDMin: 158 12:26:27 -4327.480193 0.0577 MDMin: 159 12:26:27 -4327.479080 0.0572 MDMin: 160 12:26:28 -4327.478226 0.0570 MDMin: 161 12:26:28 -4327.477281 0.0609 MDMin: 162 12:26:29 -4327.476299 0.0669 MDMin: 163 12:26:30 -4327.475570 0.0719 MDMin: 164 12:26:30 -4327.475096 0.0772 MDMin: 165 12:26:30 -4327.474659 0.0834 MDMin: 166 12:26:30 -4327.474342 0.0923 MDMin: 167 12:26:31 -4327.474306 0.1009 MDMin: 168 12:26:31 -4327.474490 0.1090 MDMin: 169 12:26:32 -4327.474935 0.1187 MDMin: 170 12:26:33 -4327.474632 0.5852 MDMin: 171 12:26:34 -4327.474414 0.2595 MDMin: 172 12:26:34 -4327.473983 0.1791 MDMin: 173 12:26:35 -4327.473822 0.2013 MDMin: 174 12:26:35 -4327.474069 0.2369 MDMin: 175 12:26:36 -4327.474382 0.2713 MDMin: 176 12:26:37 -4327.475281 0.3547 MDMin: 177 12:26:38 -4327.477487 0.5260 MDMin: 178 12:26:38 -4327.481318 0.8069 MDMin: 179 12:26:39 -4327.485943 1.1412 MDMin: 180 12:26:39 -4327.491319 1.4831 MDMin: 181 12:26:40 -4327.499060 1.7662 MDMin: 182 12:26:40 -4327.510815 1.7108 MDMin: 183 12:26:41 -4327.526123 1.2788 MDMin: 184 12:26:42 -4327.539134 0.9810 MDMin: 185 12:26:42 -4327.554306 0.7363 MDMin: 186 12:26:43 -4327.581008 0.4709 MDMin: 187 12:26:44 -4327.613710 0.4953 MDMin: 188 12:26:45 -4327.635204 0.5017 MDMin: 189 12:26:46 -4327.663557 0.5020 MDMin: 190 12:26:47 -4327.693229 1.2684 MDMin: 191 12:26:48 -4327.691223 1.5662 MDMin: 192 12:26:48 -4327.685725 1.7071 MDMin: 193 12:26:49 -4327.671675 1.2771 MDMin: 194 12:26:49 -4327.673748 0.9300 MDMin: 195 12:26:50 -4327.684207 0.7661 MDMin: 196 12:26:51 -4327.681753 0.5736 MDMin: 197 12:26:52 -4327.676933 0.6089 MDMin: 198 12:26:52 -4327.648990 0.2111 MDMin: 199 12:26:53 -4327.672304 0.5541 MDMin: 200 12:26:53 -4327.669325 0.4954 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4328.911593 Iterations: 18 Function evaluations: 36 Formation Energy: 4.336399999915557 Migration Energy: -1.184392624107204 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.1420815480668125, 4.336399999917489] [4, -1.6571434676275203, 4.336399999916466] [5, -1.184392624107204, 4.336399999915557] [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: [-1.1420815480668125, -1.6571434676275203] Fitting Results: (array([-2.03299946, 24.0547837 ]), 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: [-1.6571434676275203, -1.184392624107204] Fitting Results: (array([ -0.68839174, -62.00011063]), 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: [-1.1420815480668125, -1.6571434676275203, -1.184392624107204] Fitting Results: (array([-1.45653971, 6.36314729]), array([0.14517198]), 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, 4.336399999916466] Fitting Results: (array([4.3364000e+00, 4.7750834e-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: [4.336399999916466, 4.336399999915557] Fitting Results: (array([4.33640000e+00, 1.19265233e-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, 4.336399999916466, 4.336399999915557] Fitting Results: (array([4.33640000e+00, 6.24997087e-11]), array([1.00138717e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.6883917391022815, 0.7681479663748042] Vacancy Formation Energy: [4.3363999999146, 6.421529974431905e-13] 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" -0.6883917391022815 "source-unit" "eV" "source-std-uncert-value" 0.7681479663748042 } "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" 5.430949784815312 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949784815312 "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" 4.3363999999146 "source-unit" "eV" "source-std-uncert-value" 6.421529974431905e-13 } "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" 5.430949784815312 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949784815312 "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" -34.69119999933813 "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" 5.430949784815312 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949784815312 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949784815312 "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" ] } } ]