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 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 diamond [5.355957195162773] 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 19:44:08 -971.977384 2.3568 MDMin: 1 19:44:09 -972.456059 1.7827 MDMin: 2 19:44:09 -972.962070 0.7872 MDMin: 3 19:44:10 -972.990000 0.8440 MDMin: 4 19:44:11 -972.997011 0.9306 MDMin: 5 19:44:12 -973.009034 0.9490 MDMin: 6 19:44:13 -973.012726 1.2693 MDMin: 7 19:44:13 -973.015362 1.7016 MDMin: 8 19:44:14 -973.016467 0.8356 MDMin: 9 19:44:15 -973.017193 0.8529 MDMin: 10 19:44:16 -973.017879 0.7019 MDMin: 11 19:44:17 -973.018351 0.8131 MDMin: 12 19:44:17 -973.018666 0.6765 MDMin: 13 19:44:18 -973.018861 0.7540 MDMin: 14 19:44:19 -973.019052 1.5491 MDMin: 15 19:44:20 -973.019224 1.8817 MDMin: 16 19:44:20 -973.019376 0.7653 MDMin: 17 19:44:21 -973.019424 0.4318 MDMin: 18 19:44:22 -973.019556 0.4340 MDMin: 19 19:44:23 -973.019656 0.5803 MDMin: 20 19:44:24 -973.019723 0.7409 MDMin: 21 19:44:24 -973.019795 0.9476 MDMin: 22 19:44:25 -973.019878 0.7795 MDMin: 23 19:44:26 -973.019953 0.7868 MDMin: 24 19:44:27 -973.019999 0.4930 MDMin: 25 19:44:28 -973.020045 0.3826 MDMin: 26 19:44:28 -973.020109 0.3099 MDMin: 27 19:44:29 -973.020166 0.4109 MDMin: 28 19:44:30 -973.020201 0.5021 MDMin: 29 19:44:31 -973.020247 0.6572 MDMin: 30 19:44:32 -973.020308 0.9483 MDMin: 31 19:44:32 -973.020364 1.2678 MDMin: 32 19:44:33 -973.020406 1.4354 MDMin: 33 19:44:34 -973.020449 1.2550 MDMin: 34 19:44:35 -973.020499 0.7645 MDMin: 35 19:44:36 -973.020542 0.4938 MDMin: 36 19:44:36 -973.020575 0.4286 MDMin: 37 19:44:37 -973.020622 0.4651 MDMin: 38 19:44:38 -973.020679 0.5760 MDMin: 39 19:44:39 -973.020726 0.6754 MDMin: 40 19:44:39 -973.020766 0.7084 MDMin: 41 19:44:40 -973.020812 0.5364 MDMin: 42 19:44:41 -973.020862 0.4223 MDMin: 43 19:44:42 -973.020899 0.3613 MDMin: 44 19:44:43 -973.020938 0.3870 MDMin: 45 19:44:43 -973.020992 0.4054 MDMin: 46 19:44:44 -973.021045 0.4121 MDMin: 47 19:44:45 -973.021085 0.4032 MDMin: 48 19:44:46 -973.020787 1.0032 MDMin: 49 19:44:47 -973.020458 0.7762 MDMin: 50 19:44:47 -973.019835 1.0173 MDMin: 51 19:44:48 -973.019279 1.2102 MDMin: 52 19:44:49 -973.018940 0.9914 MDMin: 53 19:44:50 -973.018744 0.8324 MDMin: 54 19:44:51 -973.018504 0.5808 MDMin: 55 19:44:51 -973.018255 0.6242 MDMin: 56 19:44:52 -973.018129 0.6265 MDMin: 57 19:44:53 -973.018078 0.3365 MDMin: 58 19:44:54 -973.018064 0.3791 MDMin: 59 19:44:55 -973.018188 0.5290 MDMin: 60 19:44:55 -973.018447 0.7255 MDMin: 61 19:44:56 -973.018710 0.6602 MDMin: 62 19:44:57 -973.019155 0.6124 MDMin: 63 19:44:58 -973.019947 0.5528 MDMin: 64 19:44:58 -973.020636 0.4221 MDMin: 65 19:44:59 -973.021542 0.4716 MDMin: 66 19:45:00 -973.023028 0.4534 MDMin: 67 19:45:01 -973.024904 0.4958 MDMin: 68 19:45:02 -973.026548 0.3650 MDMin: 69 19:45:02 -973.027691 0.4363 MDMin: 70 19:45:03 -973.027623 0.4119 MDMin: 71 19:45:04 -973.027509 0.4048 MDMin: 72 19:45:05 -973.027385 0.4273 MDMin: 73 19:45:06 -973.027313 0.4661 MDMin: 74 19:45:06 -973.027235 0.5745 MDMin: 75 19:45:07 -973.027120 0.7993 MDMin: 76 19:45:08 -973.026994 1.0820 MDMin: 77 19:45:09 -973.026891 1.2929 MDMin: 78 19:45:09 -973.026803 1.2061 MDMin: 79 19:45:10 -973.026704 0.9005 MDMin: 80 19:45:11 -973.026599 0.5663 MDMin: 81 19:45:12 -973.026512 0.4218 MDMin: 82 19:45:13 -973.026410 0.3001 MDMin: 83 19:45:13 -973.026286 0.2944 MDMin: 84 19:45:14 -973.026174 0.3002 MDMin: 85 19:45:15 -973.026079 0.3537 MDMin: 86 19:45:16 -973.025970 0.3954 MDMin: 87 19:45:16 -973.025839 0.5046 MDMin: 88 19:45:17 -973.025713 0.5376 MDMin: 89 19:45:18 -973.025605 0.5500 MDMin: 90 19:45:19 -973.025503 0.3450 MDMin: 91 19:45:20 -973.025404 0.3255 MDMin: 92 19:45:20 -973.025300 0.3135 MDMin: 93 19:45:21 -973.025185 0.3954 MDMin: 94 19:45:22 -973.025075 0.3265 MDMin: 95 19:45:23 -973.024976 0.3594 MDMin: 96 19:45:23 -973.024873 0.3628 MDMin: 97 19:45:24 -973.024756 0.3810 MDMin: 98 19:45:25 -973.024642 0.4072 MDMin: 99 19:45:26 -973.024541 0.4061 MDMin: 100 19:45:27 -973.024438 0.4190 MDMin: 101 19:45:27 -973.024323 0.3932 MDMin: 102 19:45:28 -973.024211 0.3876 MDMin: 103 19:45:29 -973.024112 0.3384 MDMin: 104 19:45:30 -973.024014 0.3194 MDMin: 105 19:45:31 -973.023905 0.2545 MDMin: 106 19:45:31 -973.023796 0.2788 MDMin: 107 19:45:32 -973.023696 0.2018 MDMin: 108 19:45:33 -973.023606 0.1842 MDMin: 109 19:45:34 -973.023505 0.1463 MDMin: 110 19:45:35 -973.023393 0.1769 MDMin: 111 19:45:35 -973.023295 0.1629 MDMin: 112 19:45:36 -973.023208 0.1230 MDMin: 113 19:45:37 -973.023108 0.1216 MDMin: 114 19:45:38 -973.022996 0.1569 MDMin: 115 19:45:39 -973.022898 0.1526 MDMin: 116 19:45:39 -973.022764 0.9378 MDMin: 117 19:45:40 -973.022504 1.1229 MDMin: 118 19:45:41 -973.022048 1.3971 MDMin: 119 19:45:42 -973.021498 0.9293 MDMin: 120 19:45:43 -973.020973 0.9194 MDMin: 121 19:45:43 -973.020835 0.3908 MDMin: 122 19:45:44 -973.020480 0.3094 MDMin: 123 19:45:45 -973.020025 0.5461 MDMin: 124 19:45:46 -973.019722 0.8214 MDMin: 125 19:45:47 -973.019566 0.4939 MDMin: 126 19:45:47 -973.019352 0.4731 MDMin: 127 19:45:48 -973.019022 0.3558 MDMin: 128 19:45:49 -973.018678 0.8129 MDMin: 129 19:45:50 -973.018547 0.2642 MDMin: 130 19:45:51 -973.018389 0.2239 MDMin: 131 19:45:51 -973.018090 0.2562 MDMin: 132 19:45:52 -973.017780 0.3266 MDMin: 133 19:45:53 -973.018885 0.5134 MDMin: 134 19:45:54 -973.019086 0.3433 MDMin: 135 19:45:55 -973.019397 0.3530 MDMin: 136 19:45:55 -973.019566 0.3377 MDMin: 137 19:45:56 -973.019595 0.4009 MDMin: 138 19:45:57 -973.019595 0.2935 MDMin: 139 19:45:58 -973.019569 0.2471 MDMin: 140 19:45:58 -973.019502 0.2589 MDMin: 141 19:45:59 -973.019411 0.2843 MDMin: 142 19:46:00 -973.019366 0.3453 MDMin: 143 19:46:01 -973.019323 0.4268 MDMin: 144 19:46:02 -973.019256 0.5964 MDMin: 145 19:46:02 -973.019181 0.8755 MDMin: 146 19:46:03 -973.019118 1.2258 MDMin: 147 19:46:04 -973.019069 1.1897 MDMin: 148 19:46:05 -973.019034 0.6914 MDMin: 149 19:46:06 -973.019014 0.5475 MDMin: 150 19:46:06 -973.018994 0.5792 MDMin: 151 19:46:07 -973.018973 0.7188 MDMin: 152 19:46:08 -973.018957 0.8276 MDMin: 153 19:46:09 -973.018950 0.6645 MDMin: 154 19:46:09 -973.018948 0.5392 MDMin: 155 19:46:10 -973.018949 0.5662 MDMin: 156 19:46:11 -973.018952 0.5320 MDMin: 157 19:46:12 -973.018960 0.4538 MDMin: 158 19:46:13 -973.018969 0.4026 MDMin: 159 19:46:13 -973.018980 0.3298 MDMin: 160 19:46:14 -973.018998 0.3062 MDMin: 161 19:46:15 -973.019018 0.1943 MDMin: 162 19:46:16 -973.019032 0.1760 MDMin: 163 19:46:17 -973.019053 0.1249 MDMin: 164 19:46:17 -973.019085 0.0914 MDMin: 165 19:46:18 -973.019114 0.1109 MDMin: 166 19:46:19 -973.019132 0.0555 MDMin: 167 19:46:20 -973.019164 0.0665 MDMin: 168 19:46:20 -973.019215 0.0732 MDMin: 169 19:46:21 -973.019262 0.1254 MDMin: 170 19:46:22 -973.019281 0.0506 MDMin: 171 19:46:23 -973.019325 0.0526 MDMin: 172 19:46:24 -973.019400 0.0464 MDMin: 173 19:46:24 -973.019506 0.1010 MDMin: 174 19:46:25 -973.019565 0.1454 MDMin: 175 19:46:26 -973.019585 0.0480 MDMin: 176 19:46:27 -973.019656 0.0615 MDMin: 177 19:46:27 -973.019726 0.0899 MDMin: 178 19:46:28 -973.019772 0.0576 MDMin: 179 19:46:29 -973.019832 0.0521 MDMin: 180 19:46:30 -973.019922 0.0629 MDMin: 181 19:46:31 -973.020017 0.0901 MDMin: 182 19:46:31 -973.019816 1.3537 MDMin: 183 19:46:32 -973.019131 0.3367 MDMin: 184 19:46:33 -973.017912 0.2385 MDMin: 185 19:46:34 -973.016272 0.4587 MDMin: 186 19:46:34 -973.015600 0.3128 MDMin: 187 19:46:35 -973.015943 0.1222 MDMin: 188 19:46:36 -973.016258 0.1129 MDMin: 189 19:46:37 -973.016154 0.1732 MDMin: 190 19:46:38 -973.015854 0.4328 MDMin: 191 19:46:38 -973.015801 0.1102 MDMin: 192 19:46:39 -973.015535 0.1389 MDMin: 193 19:46:40 -973.015302 0.2290 MDMin: 194 19:46:41 -973.015201 0.0991 MDMin: 195 19:46:41 -973.015050 0.0964 MDMin: 196 19:46:42 -973.014842 0.1129 MDMin: 197 19:46:43 -973.014676 0.2034 MDMin: 198 19:46:44 -973.014610 0.1224 MDMin: 199 19:46:45 -973.014548 0.1353 MDMin: 200 19:46:45 -973.014482 0.1596 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 974.703142 Iterations: 16 Function evaluations: 32 Formation Energy: 4.299851072039473 Migration Energy: -1.6377909809514222 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 19:46:53 -2317.575512 2.3515 MDMin: 1 19:46:54 -2318.051859 1.7777 MDMin: 2 19:46:55 -2318.546702 0.7846 MDMin: 3 19:46:56 -2318.574425 0.8472 MDMin: 4 19:46:58 -2318.581195 0.9323 MDMin: 5 19:46:59 -2318.593549 0.9517 MDMin: 6 19:47:00 -2318.597190 1.3473 MDMin: 7 19:47:01 -2318.599875 1.6731 MDMin: 8 19:47:03 -2318.601030 0.8359 MDMin: 9 19:47:04 -2318.601802 0.8976 MDMin: 10 19:47:05 -2318.602618 0.9268 MDMin: 11 19:47:06 -2318.603008 1.2334 MDMin: 12 19:47:08 -2318.603418 0.8531 MDMin: 13 19:47:09 -2318.603668 0.7888 MDMin: 14 19:47:10 -2318.604008 1.6160 MDMin: 15 19:47:11 -2318.604256 1.2296 MDMin: 16 19:47:13 -2318.604447 0.9349 MDMin: 17 19:47:14 -2318.604506 0.5279 MDMin: 18 19:47:15 -2318.604661 0.7808 MDMin: 19 19:47:16 -2318.604764 0.9695 MDMin: 20 19:47:18 -2318.604863 0.8523 MDMin: 21 19:47:19 -2318.604964 0.7981 MDMin: 22 19:47:20 -2318.605041 0.4477 MDMin: 23 19:47:21 -2318.605107 0.3884 MDMin: 24 19:47:23 -2318.605184 0.3175 MDMin: 25 19:47:24 -2318.605263 0.3823 MDMin: 26 19:47:25 -2318.605323 0.4847 MDMin: 27 19:47:27 -2318.605380 0.6136 MDMin: 28 19:47:28 -2318.605450 0.8431 MDMin: 29 19:47:29 -2318.605525 1.1484 MDMin: 30 19:47:30 -2318.605592 1.3819 MDMin: 31 19:47:31 -2318.605652 1.3112 MDMin: 32 19:47:33 -2318.605712 0.9273 MDMin: 33 19:47:34 -2318.605769 0.5919 MDMin: 34 19:47:35 -2318.605818 0.4410 MDMin: 35 19:47:36 -2318.605872 0.3709 MDMin: 36 19:47:38 -2318.605936 0.4152 MDMin: 37 19:47:39 -2318.605997 0.4663 MDMin: 38 19:47:40 -2318.606048 0.5516 MDMin: 39 19:47:41 -2318.606104 0.6257 MDMin: 40 19:47:43 -2318.606170 0.6377 MDMin: 41 19:47:44 -2318.606234 0.4497 MDMin: 42 19:47:45 -2318.606074 0.9994 MDMin: 43 19:47:46 -2318.605713 0.7609 MDMin: 44 19:47:48 -2318.605042 1.0002 MDMin: 45 19:47:49 -2318.604440 1.2178 MDMin: 46 19:47:50 -2318.604097 1.0089 MDMin: 47 19:47:51 -2318.603894 0.8464 MDMin: 48 19:47:53 -2318.603629 0.5684 MDMin: 49 19:47:54 -2318.603345 0.5970 MDMin: 50 19:47:55 -2318.603193 0.5868 MDMin: 51 19:47:56 -2318.603120 0.3807 MDMin: 52 19:47:58 -2318.603056 0.4425 MDMin: 53 19:47:59 -2318.603097 0.5668 MDMin: 54 19:48:00 -2318.603279 0.7051 MDMin: 55 19:48:01 -2318.603486 0.7071 MDMin: 56 19:48:03 -2318.603821 0.3461 MDMin: 57 19:48:04 -2318.604318 0.4065 MDMin: 58 19:48:05 -2318.605030 0.4890 MDMin: 59 19:48:06 -2318.605857 0.4229 MDMin: 60 19:48:08 -2318.606797 0.4332 MDMin: 61 19:48:09 -2318.608104 0.3662 MDMin: 62 19:48:10 -2318.609849 0.3771 MDMin: 63 19:48:11 -2318.611134 0.4209 MDMin: 64 19:48:13 -2318.611075 0.4265 MDMin: 65 19:48:14 -2318.610945 0.4202 MDMin: 66 19:48:15 -2318.610780 0.6567 MDMin: 67 19:48:16 -2318.610704 0.4515 MDMin: 68 19:48:18 -2318.610650 0.4719 MDMin: 69 19:48:19 -2318.610539 0.6287 MDMin: 70 19:48:20 -2318.610389 0.9178 MDMin: 71 19:48:21 -2318.610269 1.1901 MDMin: 72 19:48:23 -2318.610185 1.2934 MDMin: 73 19:48:24 -2318.610091 1.1644 MDMin: 74 19:48:25 -2318.609978 0.8129 MDMin: 75 19:48:26 -2318.609883 0.6680 MDMin: 76 19:48:27 -2318.609810 0.4306 MDMin: 77 19:48:29 -2318.609716 0.4533 MDMin: 78 19:48:30 -2318.609611 0.5456 MDMin: 79 19:48:31 -2318.609521 0.4638 MDMin: 80 19:48:32 -2318.609434 0.4216 MDMin: 81 19:48:34 -2318.609337 0.4677 MDMin: 82 19:48:35 -2318.609240 0.4886 MDMin: 83 19:48:36 -2318.609148 0.4578 MDMin: 84 19:48:37 -2318.609052 0.4689 MDMin: 85 19:48:39 -2318.608948 0.5576 MDMin: 86 19:48:40 -2318.608849 0.5641 MDMin: 87 19:48:41 -2318.608755 0.4882 MDMin: 88 19:48:42 -2318.608669 0.4070 MDMin: 89 19:48:44 -2318.608583 0.3312 MDMin: 90 19:48:45 -2318.608483 0.3713 MDMin: 91 19:48:46 -2318.608380 0.4826 MDMin: 92 19:48:47 -2318.608297 0.3866 MDMin: 93 19:48:49 -2318.608218 0.2804 MDMin: 94 19:48:50 -2318.608114 0.3246 MDMin: 95 19:48:51 -2318.608005 0.5037 MDMin: 96 19:48:52 -2318.607930 0.3558 MDMin: 97 19:48:54 -2318.607860 0.3022 MDMin: 98 19:48:55 -2318.607752 0.3254 MDMin: 99 19:48:56 -2318.607630 0.5500 MDMin: 100 19:48:57 -2318.607554 0.4016 MDMin: 101 19:48:58 -2318.607495 0.3747 MDMin: 102 19:49:00 -2318.607382 0.3804 MDMin: 103 19:49:01 -2318.607230 0.5803 MDMin: 104 19:49:02 -2318.607144 0.5412 MDMin: 105 19:49:03 -2318.607103 0.3408 MDMin: 106 19:49:05 -2318.606977 0.3844 MDMin: 107 19:49:06 -2318.606869 0.5306 MDMin: 108 19:49:07 -2318.606816 0.2539 MDMin: 109 19:49:08 -2318.606700 0.2120 MDMin: 110 19:49:10 -2318.606518 0.2593 MDMin: 111 19:49:11 -2318.606249 1.0216 MDMin: 112 19:49:12 -2318.606082 1.1734 MDMin: 113 19:49:13 -2318.605718 1.4060 MDMin: 114 19:49:14 -2318.605221 0.8920 MDMin: 115 19:49:16 -2318.604605 0.8964 MDMin: 116 19:49:17 -2318.604368 0.5884 MDMin: 117 19:49:18 -2318.604264 0.3151 MDMin: 118 19:49:19 -2318.603981 0.3902 MDMin: 119 19:49:21 -2318.603577 0.4593 MDMin: 120 19:49:22 -2318.603149 0.8508 MDMin: 121 19:49:23 -2318.602973 0.6853 MDMin: 122 19:49:24 -2318.602907 0.3025 MDMin: 123 19:49:26 -2318.602702 0.6182 MDMin: 124 19:49:27 -2318.602591 0.4624 MDMin: 125 19:49:28 -2318.602523 0.1761 MDMin: 126 19:49:29 -2318.602404 0.2054 MDMin: 127 19:49:30 -2318.602303 0.5624 MDMin: 128 19:49:32 -2318.602293 0.5750 MDMin: 129 19:49:33 -2318.602302 0.2801 MDMin: 130 19:49:34 -2318.602375 0.3992 MDMin: 131 19:49:35 -2318.602509 0.5384 MDMin: 132 19:49:37 -2318.602614 0.3242 MDMin: 133 19:49:38 -2318.602866 0.3229 MDMin: 134 19:49:39 -2318.603360 0.5389 MDMin: 135 19:49:40 -2318.603756 0.5197 MDMin: 136 19:49:42 -2318.603999 0.2899 MDMin: 137 19:49:43 -2318.604792 0.2644 MDMin: 138 19:49:44 -2318.605983 0.4945 MDMin: 139 19:49:45 -2318.606763 0.3801 MDMin: 140 19:49:46 -2318.607519 0.4613 MDMin: 141 19:49:48 -2318.608811 0.6222 MDMin: 142 19:49:49 -2318.610541 0.8550 MDMin: 143 19:49:50 -2318.612469 1.1700 MDMin: 144 19:49:51 -2318.614643 1.2969 MDMin: 145 19:49:53 -2318.617258 0.9108 MDMin: 146 19:49:54 -2318.620060 0.7963 MDMin: 147 19:49:55 -2318.622556 0.6471 MDMin: 148 19:49:56 -2318.626557 0.7970 MDMin: 149 19:49:58 -2318.630034 0.9887 MDMin: 150 19:49:59 -2318.629337 0.8896 MDMin: 151 19:50:00 -2318.628639 0.7051 MDMin: 152 19:50:01 -2318.627931 0.6584 MDMin: 153 19:50:03 -2318.627346 0.8791 MDMin: 154 19:50:04 -2318.626856 1.0875 MDMin: 155 19:50:05 -2318.626267 1.2864 MDMin: 156 19:50:06 -2318.625539 1.1218 MDMin: 157 19:50:08 -2318.624762 0.8846 MDMin: 158 19:50:09 -2318.624259 0.5689 MDMin: 159 19:50:10 -2318.623734 0.4545 MDMin: 160 19:50:11 -2318.622695 0.2989 MDMin: 161 19:50:12 -2318.621210 0.5963 MDMin: 162 19:50:14 -2318.620385 0.5242 MDMin: 163 19:50:15 -2318.620002 0.2755 MDMin: 164 19:50:16 -2318.618801 0.3332 MDMin: 165 19:50:17 -2318.617455 0.5343 MDMin: 166 19:50:19 -2318.616512 0.4895 MDMin: 167 19:50:20 -2318.615678 0.5271 MDMin: 168 19:50:21 -2318.614604 0.4719 MDMin: 169 19:50:22 -2318.613450 0.5580 MDMin: 170 19:50:24 -2318.612765 0.2395 MDMin: 171 19:50:25 -2318.611440 0.3050 MDMin: 172 19:50:26 -2318.609477 0.4676 MDMin: 173 19:50:27 -2318.608091 0.6950 MDMin: 174 19:50:29 -2318.607653 0.3185 MDMin: 175 19:50:30 -2318.606151 0.6358 MDMin: 176 19:50:31 -2318.605409 0.3695 MDMin: 177 19:50:32 -2318.604881 0.3281 MDMin: 178 19:50:34 -2318.603536 0.3570 MDMin: 179 19:50:35 -2318.603739 0.3718 MDMin: 180 19:50:36 -2318.603471 0.7855 MDMin: 181 19:50:37 -2318.603482 0.3710 MDMin: 182 19:50:39 -2318.603335 0.3576 MDMin: 183 19:50:40 -2318.603052 0.3228 MDMin: 184 19:50:41 -2318.602772 0.5753 MDMin: 185 19:50:42 -2318.602632 0.2610 MDMin: 186 19:50:44 -2318.602493 0.2365 MDMin: 187 19:50:45 -2318.602262 0.2466 MDMin: 188 19:50:46 -2318.602012 0.5068 MDMin: 189 19:50:47 -2318.601890 0.2592 MDMin: 190 19:50:49 -2318.601794 0.1455 MDMin: 191 19:50:50 -2318.601606 0.1668 MDMin: 192 19:50:51 -2318.601398 0.4341 MDMin: 193 19:50:52 -2318.601306 0.2710 MDMin: 194 19:50:54 -2318.601250 0.1151 MDMin: 195 19:50:55 -2318.601127 0.1110 MDMin: 196 19:50:56 -2318.600979 0.2807 MDMin: 197 19:50:57 -2318.600917 0.4308 MDMin: 198 19:50:59 -2318.600902 0.0904 MDMin: 199 19:51:00 -2318.600873 0.0802 MDMin: 200 19:51:01 -2318.600895 0.1611 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2320.257569 Iterations: 18 Function evaluations: 36 Formation Energy: 4.299487886225052 Migration Energy: -1.6099953348239069 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:51:13 -4535.970772 2.3504 MDMin: 1 19:51:15 -4536.446656 1.7767 MDMin: 2 19:51:17 -4536.939096 0.7840 MDMin: 3 19:51:19 -4536.966806 0.8480 MDMin: 4 19:51:21 -4536.973153 0.9290 MDMin: 5 19:51:23 -4536.985983 0.9697 MDMin: 6 19:51:25 -4536.989616 1.3781 MDMin: 7 19:51:27 -4536.992291 1.6734 MDMin: 8 19:51:29 -4536.993461 0.8403 MDMin: 9 19:51:31 -4536.994295 0.9358 MDMin: 10 19:51:33 -4536.995136 0.6903 MDMin: 11 19:51:35 -4536.995663 0.8347 MDMin: 12 19:51:37 -4536.995986 0.9349 MDMin: 13 19:51:39 -4536.996270 2.0438 MDMin: 14 19:51:41 -4536.996561 0.7016 MDMin: 15 19:51:43 -4536.996791 0.9421 MDMin: 16 19:51:45 -4536.996868 0.2936 MDMin: 17 19:51:47 -4536.997072 0.3437 MDMin: 18 19:51:49 -4536.997267 0.5785 MDMin: 19 19:51:51 -4536.997372 0.5614 MDMin: 20 19:51:53 -4536.997451 0.6889 MDMin: 21 19:51:55 -4536.997561 0.8972 MDMin: 22 19:51:57 -4536.997682 0.8753 MDMin: 23 19:51:59 -4536.997778 1.0546 MDMin: 24 19:52:01 -4536.997841 0.5489 MDMin: 25 19:52:03 -4536.997928 0.4154 MDMin: 26 19:52:05 -4536.998027 0.6664 MDMin: 27 19:52:07 -4536.998080 0.6638 MDMin: 28 19:52:09 -4536.998127 0.8274 MDMin: 29 19:52:11 -4536.998207 1.1595 MDMin: 30 19:52:13 -4536.998306 1.4515 MDMin: 31 19:52:15 -4536.998389 0.9923 MDMin: 32 19:52:17 -4536.998436 0.7206 MDMin: 33 19:52:19 -4536.998479 0.5140 MDMin: 34 19:52:21 -4536.998550 0.5289 MDMin: 35 19:52:23 -4536.998631 0.6327 MDMin: 36 19:52:25 -4536.998686 0.7615 MDMin: 37 19:52:27 -4536.998731 0.7577 MDMin: 38 19:52:29 -4536.998794 0.5219 MDMin: 39 19:52:31 -4536.998866 0.4095 MDMin: 40 19:52:33 -4536.998906 0.3848 MDMin: 41 19:52:35 -4536.998760 1.0520 MDMin: 42 19:52:37 -4536.998368 0.7146 MDMin: 43 19:52:39 -4536.997639 0.9659 MDMin: 44 19:52:41 -4536.996942 1.2022 MDMin: 45 19:52:43 -4536.996497 0.9453 MDMin: 46 19:52:45 -4536.996269 0.7841 MDMin: 47 19:52:47 -4536.995998 0.5525 MDMin: 48 19:52:49 -4536.995682 0.4634 MDMin: 49 19:52:51 -4536.995472 0.5310 MDMin: 50 19:52:53 -4536.995371 0.4099 MDMin: 51 19:52:55 -4536.995285 0.4794 MDMin: 52 19:52:57 -4536.995278 0.6018 MDMin: 53 19:52:59 -4536.995416 0.7477 MDMin: 54 19:53:01 -4536.995630 0.6646 MDMin: 55 19:53:03 -4536.995927 0.4083 MDMin: 56 19:53:05 -4536.996339 0.4341 MDMin: 57 19:53:07 -4536.997060 0.5058 MDMin: 58 19:53:09 -4536.998061 0.4279 MDMin: 59 19:53:11 -4536.998937 0.4271 MDMin: 60 19:53:13 -4537.000029 0.3693 MDMin: 61 19:53:15 -4537.001911 0.3946 MDMin: 62 19:53:17 -4537.003397 0.4276 MDMin: 63 19:53:19 -4537.003334 0.4348 MDMin: 64 19:53:21 -4537.003198 0.4183 MDMin: 65 19:53:23 -4537.003002 0.3633 MDMin: 66 19:53:25 -4537.002883 0.4460 MDMin: 67 19:53:27 -4537.002828 0.5080 MDMin: 68 19:53:29 -4537.002698 0.6960 MDMin: 69 19:53:31 -4537.002505 1.0659 MDMin: 70 19:53:33 -4537.002285 1.2626 MDMin: 71 19:53:35 -4537.002058 0.5903 MDMin: 72 19:53:37 -4537.001951 0.5461 MDMin: 73 19:53:39 -4537.001910 0.3536 MDMin: 74 19:53:41 -4537.001764 0.2657 MDMin: 75 19:53:43 -4537.001616 0.3806 MDMin: 76 19:53:45 -4537.001535 0.2587 MDMin: 77 19:53:47 -4537.001444 0.2880 MDMin: 78 19:53:49 -4537.001307 0.3317 MDMin: 79 19:53:51 -4537.001152 0.4188 MDMin: 80 19:53:53 -4537.001041 0.4569 MDMin: 81 19:53:55 -4537.000956 0.4923 MDMin: 82 19:53:57 -4537.000842 0.3317 MDMin: 83 19:53:59 -4537.000708 0.3579 MDMin: 84 19:54:01 -4537.000642 0.2109 MDMin: 85 19:54:03 -4537.000546 0.2563 MDMin: 86 19:54:05 -4537.000423 0.3872 MDMin: 87 19:54:07 -4537.000325 0.4628 MDMin: 88 19:54:09 -4537.000257 0.2721 MDMin: 89 19:54:11 -4537.000173 0.2660 MDMin: 90 19:54:13 -4537.000068 0.3445 MDMin: 91 19:54:15 -4536.999975 0.4233 MDMin: 92 19:54:17 -4536.999906 0.2765 MDMin: 93 19:54:19 -4536.999830 0.2501 MDMin: 94 19:54:21 -4536.999734 0.3041 MDMin: 95 19:54:23 -4536.999643 0.4085 MDMin: 96 19:54:25 -4536.999574 0.2916 MDMin: 97 19:54:27 -4536.999504 0.2753 MDMin: 98 19:54:29 -4536.999415 0.2943 MDMin: 99 19:54:31 -4536.999325 0.4320 MDMin: 100 19:54:33 -4536.999256 0.3268 MDMin: 101 19:54:35 -4536.999192 0.3212 MDMin: 102 19:54:37 -4536.998961 1.0562 MDMin: 103 19:54:39 -4536.998587 1.2665 MDMin: 104 19:54:41 -4536.997998 1.4065 MDMin: 105 19:54:43 -4536.997366 1.0482 MDMin: 106 19:54:45 -4536.997004 0.8385 MDMin: 107 19:54:47 -4536.996830 0.4416 MDMin: 108 19:54:49 -4536.996396 0.4195 MDMin: 109 19:54:51 -4536.995918 0.7901 MDMin: 110 19:54:53 -4536.995674 0.8275 MDMin: 111 19:54:55 -4536.995549 0.4118 MDMin: 112 19:54:57 -4536.995364 0.4453 MDMin: 113 19:54:59 -4536.995185 0.6420 MDMin: 114 19:55:00 -4536.995099 0.3184 MDMin: 115 19:55:02 -4536.995027 0.3242 MDMin: 116 19:55:04 -4536.994971 0.4903 MDMin: 117 19:55:06 -4536.994960 0.4554 MDMin: 118 19:55:08 -4536.994976 0.2854 MDMin: 119 19:55:10 -4536.995040 0.3114 MDMin: 120 19:55:12 -4536.995182 0.5318 MDMin: 121 19:55:14 -4536.995327 0.4071 MDMin: 122 19:55:16 -4536.995487 0.3039 MDMin: 123 19:55:18 -4536.995816 0.2792 MDMin: 124 19:55:20 -4536.996334 0.5494 MDMin: 125 19:55:22 -4536.996709 0.3599 MDMin: 126 19:55:24 -4536.997045 0.1920 MDMin: 127 19:55:26 -4536.997955 0.1482 MDMin: 128 19:55:28 -4536.999902 0.1861 MDMin: 129 19:55:30 -4537.002566 0.5296 MDMin: 130 19:55:32 -4537.003785 0.2785 MDMin: 131 19:55:34 -4537.005810 0.3493 MDMin: 132 19:55:36 -4537.009415 0.5001 MDMin: 133 19:55:38 -4537.013923 0.7176 MDMin: 134 19:55:40 -4537.018137 1.0153 MDMin: 135 19:55:42 -4537.022693 1.2826 MDMin: 136 19:55:44 -4537.025578 0.5904 MDMin: 137 19:55:46 -4537.025379 0.4199 MDMin: 138 19:55:48 -4537.024736 0.5444 MDMin: 139 19:55:50 -4537.023728 0.8588 MDMin: 140 19:55:52 -4537.022855 1.2013 MDMin: 141 19:55:54 -4537.022421 1.3087 MDMin: 142 19:55:56 -4537.022090 1.1557 MDMin: 143 19:55:58 -4537.021643 0.7668 MDMin: 144 19:56:00 -4537.021155 0.6186 MDMin: 145 19:56:02 -4537.020877 0.3738 MDMin: 146 19:56:04 -4537.020482 0.2838 MDMin: 147 19:56:06 -4537.019895 0.3397 MDMin: 148 19:56:07 -4537.019375 0.4422 MDMin: 149 19:56:09 -4537.019073 0.3579 MDMin: 150 19:56:11 -4537.018553 0.4229 MDMin: 151 19:56:13 -4537.017784 0.5520 MDMin: 152 19:56:15 -4537.017073 0.6046 MDMin: 153 19:56:17 -4537.016657 0.4072 MDMin: 154 19:56:19 -4537.016269 0.2899 MDMin: 155 19:56:21 -4537.015712 0.3954 MDMin: 156 19:56:23 -4537.015134 0.4823 MDMin: 157 19:56:25 -4537.014727 0.3021 MDMin: 158 19:56:27 -4537.014247 0.3627 MDMin: 159 19:56:29 -4537.013653 0.5017 MDMin: 160 19:56:31 -4537.013198 0.4289 MDMin: 161 19:56:33 -4537.012845 0.3824 MDMin: 162 19:56:35 -4537.012258 0.4021 MDMin: 163 19:56:37 -4537.011541 0.6068 MDMin: 164 19:56:39 -4537.011115 0.4525 MDMin: 165 19:56:41 -4537.010821 0.4016 MDMin: 166 19:56:43 -4537.010186 0.3714 MDMin: 167 19:56:45 -4537.009254 0.5380 MDMin: 168 19:56:47 -4537.008726 0.5772 MDMin: 169 19:56:49 -4537.008523 0.2470 MDMin: 170 19:56:51 -4537.007846 0.4727 MDMin: 171 19:56:53 -4537.007437 0.3861 MDMin: 172 19:56:55 -4537.007211 0.1796 MDMin: 173 19:56:57 -4537.006606 0.1341 MDMin: 174 19:56:58 -4537.005576 0.1883 MDMin: 175 19:57:00 -4537.004614 0.5541 MDMin: 176 19:57:02 -4537.004400 0.0696 MDMin: 177 19:57:04 -4537.003684 0.1211 MDMin: 178 19:57:06 -4537.002857 0.3554 MDMin: 179 19:57:08 -4537.002567 0.2245 MDMin: 180 19:57:10 -4537.002389 0.0396 MDMin: 181 19:57:12 -4537.001821 0.0777 MDMin: 182 19:57:14 -4537.000981 0.1764 MDMin: 183 19:57:16 -4537.000438 0.3042 MDMin: 184 19:57:18 -4537.000262 0.1498 MDMin: 185 19:57:20 -4536.999854 0.0574 MDMin: 186 19:57:22 -4536.999110 0.0384 MDMin: 187 19:57:24 -4536.998100 0.1016 MDMin: 188 19:57:26 -4536.997458 0.2047 MDMin: 189 19:57:28 -4536.997321 0.0603 MDMin: 190 19:57:30 -4536.996808 0.1009 MDMin: 191 19:57:32 -4536.996521 0.0692 MDMin: 192 19:57:34 -4536.996270 0.0610 MDMin: 193 19:57:36 -4536.995874 0.0436 MDMin: 194 19:57:38 -4536.995389 0.0918 MDMin: 195 19:57:39 -4536.995117 0.1172 MDMin: 196 19:57:41 -4536.995653 0.0962 MDMin: 197 19:57:43 -4536.996181 0.0754 MDMin: 198 19:57:45 -4536.996589 0.0882 MDMin: 199 19:57:47 -4536.996790 0.1542 MDMin: 200 19:57:49 -4536.996854 0.0617 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4538.603865 Iterations: 17 Function evaluations: 34 Formation Energy: 4.299366588101293 Migration Energy: -1.5644558919711926 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.6377909809514222, 4.299851072039473] [4, -1.6099953348239069, 4.299487886225052] [5, -1.5644558919711926, 4.299366588101293] [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: [-1.6377909809514222, -1.6099953348239069] Fitting Results: (array([-1.58971203, -1.2981318 ]), 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: [-1.6099953348239069, -1.5644558919711926] Fitting Results: (array([-1.5166768 , -5.97238595]), 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: [-1.6377909809514222, -1.6099953348239069, -1.5644558919711926] Fitting Results: (array([-1.55840039, -2.25909056]), array([0.00042831]), 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: [4.299851072039473, 4.299487886225052] Fitting Results: (array([4.29922286, 0.01696176]), 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: [4.299487886225052, 4.299366588101293] Fitting Results: (array([4.29923932, 0.01590795]), 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: [4.299851072039473, 4.299487886225052, 4.299366588101293] Fitting Results: (array([4.29922992, 0.01674511]), array([2.17698291e-11]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.5166768043880159, 0.041723586414845526] Vacancy Formation Energy: [4.299239324496035, 9.406563464153805e-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" -1.5166768043880159 "source-unit" "eV" "source-std-uncert-value" 0.041723586414845526 } "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" 5.355957195162773 "source-unit" "angstrom" } "host-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-c" { "source-value" 5.355957195162773 "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" 4.299239324496035 "source-unit" "eV" "source-std-uncert-value" 9.406563464153805e-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" 5.355957195162773 "source-unit" "angstrom" } "host-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "host-c" { "source-value" 5.355957195162773 "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" -36.367077283072 "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" 5.355957195162773 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.355957195162773 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.355957195162773 "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" ] } } ]