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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 12:55:37 -971.977384 2.3568 MDMin: 1 12:55:38 -972.456059 1.7827 MDMin: 2 12:55:39 -972.962070 0.7872 MDMin: 3 12:55:41 -972.990000 0.8440 MDMin: 4 12:55:43 -972.997011 0.9306 MDMin: 5 12:55:44 -973.009034 0.9490 MDMin: 6 12:55:45 -973.012726 1.2693 MDMin: 7 12:55:46 -973.015362 1.7016 MDMin: 8 12:55:50 -973.016467 0.8356 MDMin: 9 12:55:56 -973.017193 0.8529 MDMin: 10 12:56:00 -973.017879 0.7019 MDMin: 11 12:56:05 -973.018351 0.8131 MDMin: 12 12:56:11 -973.018666 0.6765 MDMin: 13 12:56:15 -973.018861 0.7540 MDMin: 14 12:56:17 -973.019052 1.5491 MDMin: 15 12:56:19 -973.019224 1.8817 MDMin: 16 12:56:20 -973.019376 0.7653 MDMin: 17 12:56:21 -973.019424 0.4318 MDMin: 18 12:56:22 -973.019556 0.4340 MDMin: 19 12:56:24 -973.019656 0.5803 MDMin: 20 12:56:26 -973.019723 0.7409 MDMin: 21 12:56:28 -973.019795 0.9476 MDMin: 22 12:56:30 -973.019878 0.7795 MDMin: 23 12:56:32 -973.019953 0.7868 MDMin: 24 12:56:34 -973.019999 0.4930 MDMin: 25 12:56:35 -973.020045 0.3826 MDMin: 26 12:56:36 -973.020109 0.3099 MDMin: 27 12:56:37 -973.020166 0.4109 MDMin: 28 12:56:38 -973.020201 0.5021 MDMin: 29 12:56:39 -973.020247 0.6572 MDMin: 30 12:56:40 -973.020308 0.9483 MDMin: 31 12:56:41 -973.020364 1.2678 MDMin: 32 12:56:42 -973.020406 1.4354 MDMin: 33 12:56:43 -973.020449 1.2550 MDMin: 34 12:56:44 -973.020499 0.7645 MDMin: 35 12:56:45 -973.020542 0.4938 MDMin: 36 12:56:46 -973.020575 0.4286 MDMin: 37 12:56:47 -973.020622 0.4651 MDMin: 38 12:56:48 -973.020679 0.5760 MDMin: 39 12:56:49 -973.020726 0.6754 MDMin: 40 12:56:50 -973.020766 0.7084 MDMin: 41 12:56:51 -973.020812 0.5364 MDMin: 42 12:56:52 -973.020862 0.4223 MDMin: 43 12:56:53 -973.020899 0.3613 MDMin: 44 12:56:54 -973.020938 0.3870 MDMin: 45 12:56:55 -973.020992 0.4054 MDMin: 46 12:56:56 -973.021045 0.4121 MDMin: 47 12:56:57 -973.021085 0.4032 MDMin: 48 12:56:58 -973.020787 1.0032 MDMin: 49 12:56:59 -973.020458 0.7762 MDMin: 50 12:57:00 -973.019835 1.0173 MDMin: 51 12:57:01 -973.019279 1.2102 MDMin: 52 12:57:02 -973.018940 0.9914 MDMin: 53 12:57:03 -973.018744 0.8324 MDMin: 54 12:57:04 -973.018504 0.5808 MDMin: 55 12:57:05 -973.018255 0.6242 MDMin: 56 12:57:06 -973.018129 0.6265 MDMin: 57 12:57:07 -973.018078 0.3365 MDMin: 58 12:57:08 -973.018064 0.3791 MDMin: 59 12:57:10 -973.018188 0.5290 MDMin: 60 12:57:11 -973.018447 0.7255 MDMin: 61 12:57:13 -973.018710 0.6602 MDMin: 62 12:57:15 -973.019155 0.6124 MDMin: 63 12:57:16 -973.019947 0.5528 MDMin: 64 12:57:17 -973.020636 0.4221 MDMin: 65 12:57:19 -973.021542 0.4716 MDMin: 66 12:57:20 -973.023028 0.4534 MDMin: 67 12:57:21 -973.024904 0.4958 MDMin: 68 12:57:22 -973.026548 0.3650 MDMin: 69 12:57:23 -973.027691 0.4363 MDMin: 70 12:57:24 -973.027623 0.4119 MDMin: 71 12:57:25 -973.027509 0.4048 MDMin: 72 12:57:26 -973.027385 0.4273 MDMin: 73 12:57:27 -973.027313 0.4661 MDMin: 74 12:57:28 -973.027235 0.5745 MDMin: 75 12:57:29 -973.027120 0.7993 MDMin: 76 12:57:29 -973.026994 1.0820 MDMin: 77 12:57:32 -973.026891 1.2929 MDMin: 78 12:57:33 -973.026803 1.2061 MDMin: 79 12:57:34 -973.026704 0.9005 MDMin: 80 12:57:35 -973.026599 0.5663 MDMin: 81 12:57:36 -973.026512 0.4218 MDMin: 82 12:57:37 -973.026410 0.3001 MDMin: 83 12:57:38 -973.026286 0.2944 MDMin: 84 12:57:39 -973.026174 0.3002 MDMin: 85 12:57:40 -973.026079 0.3537 MDMin: 86 12:57:40 -973.025970 0.3954 MDMin: 87 12:57:41 -973.025839 0.5046 MDMin: 88 12:57:42 -973.025713 0.5376 MDMin: 89 12:57:43 -973.025605 0.5500 MDMin: 90 12:57:44 -973.025503 0.3450 MDMin: 91 12:57:45 -973.025404 0.3255 MDMin: 92 12:57:46 -973.025300 0.3135 MDMin: 93 12:57:47 -973.025185 0.3954 MDMin: 94 12:57:48 -973.025075 0.3265 MDMin: 95 12:57:49 -973.024976 0.3594 MDMin: 96 12:57:51 -973.024873 0.3628 MDMin: 97 12:57:53 -973.024756 0.3810 MDMin: 98 12:57:54 -973.024642 0.4072 MDMin: 99 12:57:54 -973.024541 0.4061 MDMin: 100 12:57:56 -973.024438 0.4190 MDMin: 101 12:57:57 -973.024323 0.3932 MDMin: 102 12:57:58 -973.024211 0.3876 MDMin: 103 12:57:59 -973.024112 0.3384 MDMin: 104 12:58:00 -973.024014 0.3194 MDMin: 105 12:58:01 -973.023905 0.2545 MDMin: 106 12:58:02 -973.023796 0.2788 MDMin: 107 12:58:03 -973.023696 0.2018 MDMin: 108 12:58:04 -973.023606 0.1842 MDMin: 109 12:58:05 -973.023505 0.1463 MDMin: 110 12:58:06 -973.023393 0.1769 MDMin: 111 12:58:07 -973.023295 0.1629 MDMin: 112 12:58:08 -973.023208 0.1230 MDMin: 113 12:58:09 -973.023108 0.1216 MDMin: 114 12:58:10 -973.022996 0.1569 MDMin: 115 12:58:10 -973.022898 0.1526 MDMin: 116 12:58:11 -973.022764 0.9378 MDMin: 117 12:58:13 -973.022504 1.1229 MDMin: 118 12:58:13 -973.022048 1.3971 MDMin: 119 12:58:14 -973.021498 0.9293 MDMin: 120 12:58:15 -973.020973 0.9194 MDMin: 121 12:58:16 -973.020835 0.3908 MDMin: 122 12:58:17 -973.020480 0.3094 MDMin: 123 12:58:18 -973.020025 0.5461 MDMin: 124 12:58:19 -973.019722 0.8214 MDMin: 125 12:58:20 -973.019566 0.4939 MDMin: 126 12:58:21 -973.019352 0.4731 MDMin: 127 12:58:22 -973.019022 0.3558 MDMin: 128 12:58:23 -973.018678 0.8129 MDMin: 129 12:58:24 -973.018547 0.2642 MDMin: 130 12:58:25 -973.018389 0.2239 MDMin: 131 12:58:26 -973.018090 0.2562 MDMin: 132 12:58:27 -973.017780 0.3266 MDMin: 133 12:58:28 -973.018885 0.5134 MDMin: 134 12:58:29 -973.019086 0.3433 MDMin: 135 12:58:30 -973.019397 0.3530 MDMin: 136 12:58:31 -973.019566 0.3377 MDMin: 137 12:58:32 -973.019595 0.4009 MDMin: 138 12:58:33 -973.019595 0.2935 MDMin: 139 12:58:34 -973.019569 0.2471 MDMin: 140 12:58:34 -973.019502 0.2589 MDMin: 141 12:58:35 -973.019411 0.2843 MDMin: 142 12:58:36 -973.019366 0.3453 MDMin: 143 12:58:37 -973.019323 0.4268 MDMin: 144 12:58:38 -973.019256 0.5964 MDMin: 145 12:58:39 -973.019181 0.8755 MDMin: 146 12:58:40 -973.019118 1.2258 MDMin: 147 12:58:41 -973.019069 1.1897 MDMin: 148 12:58:42 -973.019034 0.6914 MDMin: 149 12:58:43 -973.019014 0.5475 MDMin: 150 12:58:44 -973.018994 0.5792 MDMin: 151 12:58:45 -973.018973 0.7188 MDMin: 152 12:58:46 -973.018957 0.8276 MDMin: 153 12:58:47 -973.018950 0.6645 MDMin: 154 12:58:48 -973.018948 0.5392 MDMin: 155 12:58:48 -973.018949 0.5662 MDMin: 156 12:58:49 -973.018952 0.5320 MDMin: 157 12:58:50 -973.018960 0.4538 MDMin: 158 12:58:51 -973.018969 0.4026 MDMin: 159 12:58:52 -973.018980 0.3298 MDMin: 160 12:58:53 -973.018998 0.3062 MDMin: 161 12:58:54 -973.019018 0.1943 MDMin: 162 12:58:55 -973.019032 0.1760 MDMin: 163 12:58:56 -973.019053 0.1249 MDMin: 164 12:58:57 -973.019085 0.0914 MDMin: 165 12:58:58 -973.019114 0.1109 MDMin: 166 12:58:59 -973.019132 0.0555 MDMin: 167 12:59:00 -973.019164 0.0665 MDMin: 168 12:59:01 -973.019215 0.0732 MDMin: 169 12:59:02 -973.019262 0.1254 MDMin: 170 12:59:03 -973.019281 0.0506 MDMin: 171 12:59:04 -973.019325 0.0526 MDMin: 172 12:59:05 -973.019400 0.0464 MDMin: 173 12:59:06 -973.019506 0.1010 MDMin: 174 12:59:07 -973.019565 0.1454 MDMin: 175 12:59:08 -973.019585 0.0480 MDMin: 176 12:59:09 -973.019656 0.0615 MDMin: 177 12:59:10 -973.019726 0.0899 MDMin: 178 12:59:10 -973.019772 0.0576 MDMin: 179 12:59:11 -973.019832 0.0521 MDMin: 180 12:59:12 -973.019922 0.0629 MDMin: 181 12:59:13 -973.020017 0.0901 MDMin: 182 12:59:14 -973.019816 1.3537 MDMin: 183 12:59:15 -973.019131 0.3367 MDMin: 184 12:59:16 -973.017912 0.2385 MDMin: 185 12:59:17 -973.016272 0.4587 MDMin: 186 12:59:18 -973.015600 0.3128 MDMin: 187 12:59:19 -973.015943 0.1222 MDMin: 188 12:59:20 -973.016258 0.1129 MDMin: 189 12:59:21 -973.016154 0.1732 MDMin: 190 12:59:22 -973.015854 0.4328 MDMin: 191 12:59:23 -973.015801 0.1102 MDMin: 192 12:59:24 -973.015535 0.1389 MDMin: 193 12:59:25 -973.015302 0.2290 MDMin: 194 12:59:26 -973.015201 0.0991 MDMin: 195 12:59:27 -973.015050 0.0964 MDMin: 196 12:59:28 -973.014842 0.1129 MDMin: 197 12:59:29 -973.014676 0.2034 MDMin: 198 12:59:30 -973.014610 0.1224 MDMin: 199 12:59:31 -973.014548 0.1353 MDMin: 200 12:59:32 -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: 4.299851072028105 Migration Energy: -1.6377909715735086 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:59:43 -2317.575512 2.3515 MDMin: 1 12:59:44 -2318.051859 1.7777 MDMin: 2 12:59:47 -2318.546702 0.7846 MDMin: 3 12:59:49 -2318.574425 0.8472 MDMin: 4 12:59:50 -2318.581195 0.9323 MDMin: 5 12:59:52 -2318.593549 0.9517 MDMin: 6 12:59:53 -2318.597190 1.3473 MDMin: 7 12:59:54 -2318.599875 1.6731 MDMin: 8 12:59:56 -2318.601030 0.8359 MDMin: 9 12:59:58 -2318.601802 0.8976 MDMin: 10 12:59:59 -2318.602618 0.9268 MDMin: 11 13:00:00 -2318.603008 1.2334 MDMin: 12 13:00:02 -2318.603418 0.8531 MDMin: 13 13:00:03 -2318.603668 0.7888 MDMin: 14 13:00:04 -2318.604008 1.6160 MDMin: 15 13:00:06 -2318.604256 1.2296 MDMin: 16 13:00:07 -2318.604447 0.9349 MDMin: 17 13:00:08 -2318.604506 0.5279 MDMin: 18 13:00:10 -2318.604661 0.7808 MDMin: 19 13:00:11 -2318.604764 0.9695 MDMin: 20 13:00:13 -2318.604863 0.8523 MDMin: 21 13:00:14 -2318.604964 0.7981 MDMin: 22 13:00:15 -2318.605041 0.4477 MDMin: 23 13:00:17 -2318.605107 0.3884 MDMin: 24 13:00:18 -2318.605184 0.3175 MDMin: 25 13:00:20 -2318.605263 0.3823 MDMin: 26 13:00:21 -2318.605323 0.4847 MDMin: 27 13:00:22 -2318.605380 0.6136 MDMin: 28 13:00:24 -2318.605450 0.8431 MDMin: 29 13:00:25 -2318.605525 1.1484 MDMin: 30 13:00:26 -2318.605592 1.3819 MDMin: 31 13:00:28 -2318.605652 1.3112 MDMin: 32 13:00:29 -2318.605712 0.9273 MDMin: 33 13:00:30 -2318.605769 0.5919 MDMin: 34 13:00:32 -2318.605818 0.4410 MDMin: 35 13:00:33 -2318.605872 0.3709 MDMin: 36 13:00:35 -2318.605936 0.4152 MDMin: 37 13:00:36 -2318.605997 0.4663 MDMin: 38 13:00:37 -2318.606048 0.5516 MDMin: 39 13:00:39 -2318.606104 0.6257 MDMin: 40 13:00:40 -2318.606170 0.6377 MDMin: 41 13:00:41 -2318.606234 0.4497 MDMin: 42 13:00:43 -2318.606074 0.9994 MDMin: 43 13:00:44 -2318.605713 0.7609 MDMin: 44 13:00:45 -2318.605042 1.0002 MDMin: 45 13:00:47 -2318.604440 1.2178 MDMin: 46 13:00:48 -2318.604097 1.0089 MDMin: 47 13:00:50 -2318.603894 0.8464 MDMin: 48 13:00:51 -2318.603629 0.5684 MDMin: 49 13:00:53 -2318.603345 0.5970 MDMin: 50 13:00:54 -2318.603193 0.5868 MDMin: 51 13:00:55 -2318.603120 0.3807 MDMin: 52 13:00:57 -2318.603056 0.4425 MDMin: 53 13:00:59 -2318.603097 0.5668 MDMin: 54 13:01:00 -2318.603279 0.7051 MDMin: 55 13:01:01 -2318.603486 0.7071 MDMin: 56 13:01:03 -2318.603821 0.3461 MDMin: 57 13:01:05 -2318.604318 0.4065 MDMin: 58 13:01:06 -2318.605030 0.4890 MDMin: 59 13:01:08 -2318.605857 0.4229 MDMin: 60 13:01:09 -2318.606797 0.4332 MDMin: 61 13:01:10 -2318.608104 0.3662 MDMin: 62 13:01:12 -2318.609849 0.3771 MDMin: 63 13:01:14 -2318.611134 0.4209 MDMin: 64 13:01:16 -2318.611075 0.4265 MDMin: 65 13:01:19 -2318.610945 0.4202 MDMin: 66 13:01:20 -2318.610780 0.6567 MDMin: 67 13:01:22 -2318.610704 0.4515 MDMin: 68 13:01:23 -2318.610650 0.4719 MDMin: 69 13:01:25 -2318.610539 0.6287 MDMin: 70 13:01:27 -2318.610389 0.9178 MDMin: 71 13:01:28 -2318.610269 1.1901 MDMin: 72 13:01:30 -2318.610185 1.2934 MDMin: 73 13:01:32 -2318.610091 1.1644 MDMin: 74 13:01:33 -2318.609978 0.8129 MDMin: 75 13:01:35 -2318.609883 0.6680 MDMin: 76 13:01:36 -2318.609810 0.4306 MDMin: 77 13:01:38 -2318.609716 0.4533 MDMin: 78 13:01:39 -2318.609611 0.5456 MDMin: 79 13:01:41 -2318.609521 0.4638 MDMin: 80 13:01:42 -2318.609434 0.4216 MDMin: 81 13:01:43 -2318.609337 0.4677 MDMin: 82 13:01:45 -2318.609240 0.4886 MDMin: 83 13:01:46 -2318.609148 0.4578 MDMin: 84 13:01:47 -2318.609052 0.4689 MDMin: 85 13:01:49 -2318.608948 0.5576 MDMin: 86 13:01:50 -2318.608849 0.5641 MDMin: 87 13:01:52 -2318.608755 0.4882 MDMin: 88 13:01:54 -2318.608669 0.4070 MDMin: 89 13:01:55 -2318.608583 0.3312 MDMin: 90 13:01:57 -2318.608483 0.3713 MDMin: 91 13:01:58 -2318.608380 0.4826 MDMin: 92 13:01:59 -2318.608297 0.3866 MDMin: 93 13:02:01 -2318.608218 0.2804 MDMin: 94 13:02:02 -2318.608114 0.3246 MDMin: 95 13:02:03 -2318.608005 0.5037 MDMin: 96 13:02:05 -2318.607930 0.3558 MDMin: 97 13:02:06 -2318.607860 0.3022 MDMin: 98 13:02:08 -2318.607752 0.3254 MDMin: 99 13:02:09 -2318.607630 0.5500 MDMin: 100 13:02:10 -2318.607554 0.4016 MDMin: 101 13:02:12 -2318.607495 0.3747 MDMin: 102 13:02:14 -2318.607382 0.3804 MDMin: 103 13:02:15 -2318.607230 0.5803 MDMin: 104 13:02:16 -2318.607144 0.5412 MDMin: 105 13:02:18 -2318.607103 0.3408 MDMin: 106 13:02:20 -2318.606977 0.3844 MDMin: 107 13:02:21 -2318.606869 0.5306 MDMin: 108 13:02:22 -2318.606816 0.2539 MDMin: 109 13:02:24 -2318.606700 0.2120 MDMin: 110 13:02:25 -2318.606518 0.2593 MDMin: 111 13:02:26 -2318.606249 1.0216 MDMin: 112 13:02:28 -2318.606082 1.1734 MDMin: 113 13:02:29 -2318.605718 1.4060 MDMin: 114 13:02:30 -2318.605221 0.8920 MDMin: 115 13:02:32 -2318.604605 0.8964 MDMin: 116 13:02:33 -2318.604368 0.5884 MDMin: 117 13:02:35 -2318.604264 0.3151 MDMin: 118 13:02:36 -2318.603981 0.3902 MDMin: 119 13:02:37 -2318.603577 0.4593 MDMin: 120 13:02:39 -2318.603149 0.8508 MDMin: 121 13:02:40 -2318.602973 0.6853 MDMin: 122 13:02:42 -2318.602907 0.3025 MDMin: 123 13:02:43 -2318.602702 0.6182 MDMin: 124 13:02:44 -2318.602591 0.4624 MDMin: 125 13:02:46 -2318.602523 0.1761 MDMin: 126 13:02:47 -2318.602404 0.2054 MDMin: 127 13:02:48 -2318.602303 0.5624 MDMin: 128 13:02:50 -2318.602293 0.5750 MDMin: 129 13:02:52 -2318.602302 0.2801 MDMin: 130 13:02:54 -2318.602375 0.3992 MDMin: 131 13:02:55 -2318.602509 0.5384 MDMin: 132 13:02:57 -2318.602614 0.3242 MDMin: 133 13:02:58 -2318.602866 0.3229 MDMin: 134 13:02:59 -2318.603360 0.5389 MDMin: 135 13:03:01 -2318.603756 0.5197 MDMin: 136 13:03:02 -2318.603999 0.2899 MDMin: 137 13:03:04 -2318.604792 0.2644 MDMin: 138 13:03:05 -2318.605983 0.4945 MDMin: 139 13:03:07 -2318.606763 0.3801 MDMin: 140 13:03:09 -2318.607519 0.4613 MDMin: 141 13:03:10 -2318.608811 0.6222 MDMin: 142 13:03:12 -2318.610541 0.8550 MDMin: 143 13:03:14 -2318.612469 1.1700 MDMin: 144 13:03:15 -2318.614643 1.2969 MDMin: 145 13:03:17 -2318.617258 0.9108 MDMin: 146 13:03:18 -2318.620060 0.7963 MDMin: 147 13:03:20 -2318.622556 0.6471 MDMin: 148 13:03:21 -2318.626557 0.7970 MDMin: 149 13:03:22 -2318.630034 0.9887 MDMin: 150 13:03:24 -2318.629337 0.8896 MDMin: 151 13:03:25 -2318.628639 0.7051 MDMin: 152 13:03:26 -2318.627931 0.6584 MDMin: 153 13:03:28 -2318.627346 0.8791 MDMin: 154 13:03:29 -2318.626856 1.0875 MDMin: 155 13:03:30 -2318.626267 1.2864 MDMin: 156 13:03:32 -2318.625539 1.1218 MDMin: 157 13:03:34 -2318.624762 0.8846 MDMin: 158 13:03:35 -2318.624259 0.5690 MDMin: 159 13:03:37 -2318.623734 0.4545 MDMin: 160 13:03:38 -2318.622695 0.2989 MDMin: 161 13:03:40 -2318.621211 0.5965 MDMin: 162 13:03:41 -2318.620385 0.5241 MDMin: 163 13:03:43 -2318.620002 0.2754 MDMin: 164 13:03:44 -2318.618801 0.3330 MDMin: 165 13:03:45 -2318.617455 0.5343 MDMin: 166 13:03:47 -2318.616511 0.4902 MDMin: 167 13:03:48 -2318.615678 0.5271 MDMin: 168 13:03:50 -2318.614605 0.4714 MDMin: 169 13:03:51 -2318.613450 0.5578 MDMin: 170 13:03:52 -2318.612764 0.2396 MDMin: 171 13:03:54 -2318.611441 0.3050 MDMin: 172 13:03:55 -2318.609480 0.4702 MDMin: 173 13:03:57 -2318.608101 0.6940 MDMin: 174 13:03:58 -2318.607663 0.3187 MDMin: 175 13:03:59 -2318.606163 0.6352 MDMin: 176 13:04:01 -2318.605422 0.3696 MDMin: 177 13:04:02 -2318.604892 0.3279 MDMin: 178 13:04:03 -2318.603544 0.3568 MDMin: 179 13:04:05 -2318.603745 0.3717 MDMin: 180 13:04:07 -2318.603472 0.7860 MDMin: 181 13:04:09 -2318.603485 0.3709 MDMin: 182 13:04:10 -2318.603340 0.3578 MDMin: 183 13:04:12 -2318.603057 0.3230 MDMin: 184 13:04:13 -2318.602774 0.5772 MDMin: 185 13:04:14 -2318.602633 0.2607 MDMin: 186 13:04:16 -2318.602496 0.2365 MDMin: 187 13:04:17 -2318.602264 0.2466 MDMin: 188 13:04:18 -2318.602009 0.5093 MDMin: 189 13:04:20 -2318.601886 0.2665 MDMin: 190 13:04:21 -2318.601793 0.1449 MDMin: 191 13:04:22 -2318.601602 0.1510 MDMin: 192 13:04:24 -2318.601383 0.4316 MDMin: 193 13:04:25 -2318.601288 0.2980 MDMin: 194 13:04:27 -2318.601238 0.1148 MDMin: 195 13:04:28 -2318.601112 0.1102 MDMin: 196 13:04:29 -2318.600954 0.1495 MDMin: 197 13:04:31 -2318.600870 0.4842 MDMin: 198 13:04:32 -2318.600866 0.1645 MDMin: 199 13:04:33 -2318.600867 0.0751 MDMin: 200 13:04:35 -2318.600889 0.0655 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2320.259269 Iterations: 16 Function evaluations: 32 Formation Energy: 4.299487886251882 Migration Energy: -1.6116951573117149 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:04:48 -4535.970772 2.3504 MDMin: 1 13:04:51 -4536.446656 1.7767 MDMin: 2 13:04:54 -4536.939096 0.7840 MDMin: 3 13:04:56 -4536.966806 0.8480 MDMin: 4 13:04:59 -4536.973153 0.9290 MDMin: 5 13:05:01 -4536.985983 0.9697 MDMin: 6 13:05:04 -4536.989616 1.3781 MDMin: 7 13:05:07 -4536.992291 1.6734 MDMin: 8 13:05:10 -4536.993461 0.8403 MDMin: 9 13:05:12 -4536.994295 0.9358 MDMin: 10 13:05:14 -4536.995136 0.6903 MDMin: 11 13:05:17 -4536.995663 0.8347 MDMin: 12 13:05:19 -4536.995986 0.9349 MDMin: 13 13:05:22 -4536.996270 2.0438 MDMin: 14 13:05:24 -4536.996561 0.7016 MDMin: 15 13:05:26 -4536.996791 0.9421 MDMin: 16 13:05:28 -4536.996868 0.2936 MDMin: 17 13:05:30 -4536.997072 0.3437 MDMin: 18 13:05:32 -4536.997267 0.5785 MDMin: 19 13:05:34 -4536.997372 0.5614 MDMin: 20 13:05:37 -4536.997451 0.6889 MDMin: 21 13:05:39 -4536.997561 0.8972 MDMin: 22 13:05:42 -4536.997682 0.8753 MDMin: 23 13:05:44 -4536.997778 1.0546 MDMin: 24 13:05:46 -4536.997841 0.5489 MDMin: 25 13:05:48 -4536.997928 0.4154 MDMin: 26 13:05:51 -4536.998027 0.6664 MDMin: 27 13:05:54 -4536.998080 0.6638 MDMin: 28 13:05:56 -4536.998127 0.8274 MDMin: 29 13:05:58 -4536.998207 1.1595 MDMin: 30 13:06:01 -4536.998306 1.4515 MDMin: 31 13:06:03 -4536.998389 0.9923 MDMin: 32 13:06:06 -4536.998436 0.7206 MDMin: 33 13:06:08 -4536.998479 0.5140 MDMin: 34 13:06:10 -4536.998550 0.5289 MDMin: 35 13:06:13 -4536.998631 0.6327 MDMin: 36 13:06:16 -4536.998686 0.7615 MDMin: 37 13:06:18 -4536.998731 0.7577 MDMin: 38 13:06:20 -4536.998794 0.5219 MDMin: 39 13:06:22 -4536.998866 0.4095 MDMin: 40 13:06:24 -4536.998906 0.3848 MDMin: 41 13:06:27 -4536.998760 1.0520 MDMin: 42 13:06:29 -4536.998368 0.7146 MDMin: 43 13:06:32 -4536.997639 0.9659 MDMin: 44 13:06:34 -4536.996942 1.2022 MDMin: 45 13:06:36 -4536.996497 0.9453 MDMin: 46 13:06:38 -4536.996269 0.7841 MDMin: 47 13:06:40 -4536.995998 0.5525 MDMin: 48 13:06:42 -4536.995682 0.4634 MDMin: 49 13:06:44 -4536.995472 0.5310 MDMin: 50 13:06:46 -4536.995371 0.4099 MDMin: 51 13:06:49 -4536.995285 0.4794 MDMin: 52 13:06:52 -4536.995278 0.6018 MDMin: 53 13:06:54 -4536.995416 0.7477 MDMin: 54 13:06:56 -4536.995630 0.6646 MDMin: 55 13:06:59 -4536.995927 0.4083 MDMin: 56 13:07:02 -4536.996339 0.4341 MDMin: 57 13:07:05 -4536.997060 0.5058 MDMin: 58 13:07:07 -4536.998061 0.4279 MDMin: 59 13:07:10 -4536.998937 0.4271 MDMin: 60 13:07:12 -4537.000029 0.3693 MDMin: 61 13:07:14 -4537.001911 0.3946 MDMin: 62 13:07:16 -4537.003397 0.4276 MDMin: 63 13:07:18 -4537.003334 0.4348 MDMin: 64 13:07:20 -4537.003198 0.4183 MDMin: 65 13:07:22 -4537.003002 0.3633 MDMin: 66 13:07:24 -4537.002883 0.4460 MDMin: 67 13:07:26 -4537.002828 0.5080 MDMin: 68 13:07:28 -4537.002698 0.6960 MDMin: 69 13:07:30 -4537.002505 1.0659 MDMin: 70 13:07:32 -4537.002285 1.2626 MDMin: 71 13:07:34 -4537.002058 0.5903 MDMin: 72 13:07:36 -4537.001951 0.5461 MDMin: 73 13:07:38 -4537.001910 0.3536 MDMin: 74 13:07:40 -4537.001764 0.2657 MDMin: 75 13:07:42 -4537.001616 0.3806 MDMin: 76 13:07:45 -4537.001535 0.2587 MDMin: 77 13:07:47 -4537.001444 0.2880 MDMin: 78 13:07:49 -4537.001307 0.3317 MDMin: 79 13:07:51 -4537.001152 0.4188 MDMin: 80 13:07:53 -4537.001041 0.4569 MDMin: 81 13:07:55 -4537.000956 0.4923 MDMin: 82 13:07:57 -4537.000842 0.3317 MDMin: 83 13:07:59 -4537.000708 0.3579 MDMin: 84 13:08:01 -4537.000642 0.2109 MDMin: 85 13:08:03 -4537.000546 0.2563 MDMin: 86 13:08:05 -4537.000423 0.3872 MDMin: 87 13:08:07 -4537.000325 0.4628 MDMin: 88 13:08:09 -4537.000257 0.2721 MDMin: 89 13:08:11 -4537.000173 0.2660 MDMin: 90 13:08:13 -4537.000068 0.3445 MDMin: 91 13:08:15 -4536.999975 0.4233 MDMin: 92 13:08:17 -4536.999906 0.2765 MDMin: 93 13:08:19 -4536.999830 0.2501 MDMin: 94 13:08:21 -4536.999734 0.3041 MDMin: 95 13:08:23 -4536.999643 0.4085 MDMin: 96 13:08:25 -4536.999574 0.2916 MDMin: 97 13:08:27 -4536.999504 0.2753 MDMin: 98 13:08:29 -4536.999415 0.2943 MDMin: 99 13:08:32 -4536.999325 0.4320 MDMin: 100 13:08:34 -4536.999256 0.3268 MDMin: 101 13:08:36 -4536.999192 0.3212 MDMin: 102 13:08:38 -4536.998961 1.0562 MDMin: 103 13:08:40 -4536.998587 1.2665 MDMin: 104 13:08:42 -4536.997998 1.4065 MDMin: 105 13:08:44 -4536.997366 1.0482 MDMin: 106 13:08:46 -4536.997004 0.8385 MDMin: 107 13:08:48 -4536.996830 0.4416 MDMin: 108 13:08:50 -4536.996396 0.4195 MDMin: 109 13:08:52 -4536.995918 0.7901 MDMin: 110 13:08:54 -4536.995674 0.8275 MDMin: 111 13:08:56 -4536.995549 0.4118 MDMin: 112 13:08:58 -4536.995364 0.4453 MDMin: 113 13:09:00 -4536.995185 0.6420 MDMin: 114 13:09:02 -4536.995099 0.3184 MDMin: 115 13:09:04 -4536.995027 0.3242 MDMin: 116 13:09:06 -4536.994971 0.4903 MDMin: 117 13:09:08 -4536.994960 0.4554 MDMin: 118 13:09:10 -4536.994976 0.2854 MDMin: 119 13:09:12 -4536.995040 0.3114 MDMin: 120 13:09:14 -4536.995182 0.5318 MDMin: 121 13:09:16 -4536.995327 0.4071 MDMin: 122 13:09:18 -4536.995487 0.3039 MDMin: 123 13:09:20 -4536.995816 0.2792 MDMin: 124 13:09:22 -4536.996334 0.5494 MDMin: 125 13:09:24 -4536.996709 0.3599 MDMin: 126 13:09:26 -4536.997045 0.1920 MDMin: 127 13:09:28 -4536.997955 0.1482 MDMin: 128 13:09:30 -4536.999902 0.1861 MDMin: 129 13:09:33 -4537.002566 0.5296 MDMin: 130 13:09:35 -4537.003785 0.2785 MDMin: 131 13:09:37 -4537.005810 0.3493 MDMin: 132 13:09:39 -4537.009415 0.5001 MDMin: 133 13:09:41 -4537.013923 0.7176 MDMin: 134 13:09:43 -4537.018137 1.0153 MDMin: 135 13:09:45 -4537.022693 1.2826 MDMin: 136 13:09:47 -4537.025578 0.5904 MDMin: 137 13:09:49 -4537.025379 0.4199 MDMin: 138 13:09:51 -4537.024736 0.5444 MDMin: 139 13:09:53 -4537.023728 0.8588 MDMin: 140 13:09:55 -4537.022855 1.2013 MDMin: 141 13:09:57 -4537.022421 1.3087 MDMin: 142 13:09:59 -4537.022090 1.1557 MDMin: 143 13:10:01 -4537.021643 0.7668 MDMin: 144 13:10:03 -4537.021155 0.6186 MDMin: 145 13:10:05 -4537.020877 0.3738 MDMin: 146 13:10:07 -4537.020482 0.2838 MDMin: 147 13:10:09 -4537.019895 0.3397 MDMin: 148 13:10:11 -4537.019375 0.4422 MDMin: 149 13:10:13 -4537.019073 0.3579 MDMin: 150 13:10:15 -4537.018553 0.4229 MDMin: 151 13:10:17 -4537.017784 0.5520 MDMin: 152 13:10:19 -4537.017073 0.6046 MDMin: 153 13:10:21 -4537.016657 0.4072 MDMin: 154 13:10:23 -4537.016269 0.2899 MDMin: 155 13:10:25 -4537.015712 0.3954 MDMin: 156 13:10:27 -4537.015134 0.4823 MDMin: 157 13:10:29 -4537.014727 0.3021 MDMin: 158 13:10:31 -4537.014247 0.3627 MDMin: 159 13:10:33 -4537.013653 0.5017 MDMin: 160 13:10:35 -4537.013198 0.4289 MDMin: 161 13:10:37 -4537.012845 0.3824 MDMin: 162 13:10:39 -4537.012258 0.4021 MDMin: 163 13:10:41 -4537.011541 0.6068 MDMin: 164 13:10:43 -4537.011115 0.4525 MDMin: 165 13:10:45 -4537.010821 0.4016 MDMin: 166 13:10:47 -4537.010186 0.3714 MDMin: 167 13:10:49 -4537.009254 0.5380 MDMin: 168 13:10:51 -4537.008726 0.5773 MDMin: 169 13:10:53 -4537.008523 0.2470 MDMin: 170 13:10:55 -4537.007846 0.4727 MDMin: 171 13:10:57 -4537.007437 0.3860 MDMin: 172 13:10:59 -4537.007210 0.1796 MDMin: 173 13:11:01 -4537.006606 0.1341 MDMin: 174 13:11:03 -4537.005576 0.1885 MDMin: 175 13:11:05 -4537.004615 0.5541 MDMin: 176 13:11:07 -4537.004401 0.0700 MDMin: 177 13:11:09 -4537.003684 0.1228 MDMin: 178 13:11:11 -4537.002863 0.3576 MDMin: 179 13:11:13 -4537.002575 0.2203 MDMin: 180 13:11:15 -4537.002398 0.0385 MDMin: 181 13:11:17 -4537.001832 0.0759 MDMin: 182 13:11:19 -4537.000985 0.1700 MDMin: 183 13:11:21 -4537.000415 0.3149 MDMin: 184 13:11:24 -4537.000237 0.1497 MDMin: 185 13:11:26 -4536.999837 0.0564 MDMin: 186 13:11:28 -4536.999103 0.0459 MDMin: 187 13:11:30 -4536.998133 0.1364 MDMin: 188 13:11:32 -4536.997674 0.1990 MDMin: 189 13:11:34 -4536.997534 0.0836 MDMin: 190 13:11:36 -4536.997038 0.1276 MDMin: 191 13:11:38 -4536.996741 0.1006 MDMin: 192 13:11:40 -4536.996497 0.0651 MDMin: 193 13:11:42 -4536.996085 0.0492 MDMin: 194 13:11:44 -4536.995538 0.0973 MDMin: 195 13:11:46 -4536.995175 0.1174 MDMin: 196 13:11:48 -4536.995709 0.0962 MDMin: 197 13:11:50 -4536.996253 0.0743 MDMin: 198 13:11:52 -4536.996665 0.0715 MDMin: 199 13:11:54 -4536.996869 0.1442 MDMin: 200 13:11:56 -4536.996926 0.0613 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4538.603952 Iterations: 18 Function evaluations: 36 Formation Energy: 4.299366588149496 Migration Energy: -1.5645432581550267 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.6377909715735086, 4.299851072028105] [4, -1.6116951573117149, 4.299487886251882] [5, -1.5645432581550267, 4.299366588149496] [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: [-1.6377909715735086, -1.6116951573117149] Fitting Results: (array([-1.59265227, -1.21874506]), 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: [-1.6116951573117149, -1.5645432581550267] Fitting Results: (array([-1.51507241, -6.18385563]), 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: [-1.6377909715735086, -1.6116951573117149, -1.5645432581550267] Fitting Results: (array([-1.55939226, -2.23949968]), array([0.00048327]), 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: [4.299851072028105, 4.299487886251882] 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: [4.299487886251882, 4.299366588149496] 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: [4.299851072028105, 4.299487886251882, 4.299366588149496] Fitting Results: (array([4.29922992, 0.01674511]), array([2.17698712e-11]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.5150724131381728, 0.04431984512168574] Vacancy Formation Energy: [4.299239324566663, 9.406572561765358e-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" -1.5150724131381728 "source-unit" "eV" "source-std-uncert-value" 0.04431984512168574 } "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" 4.299239324566663 "source-unit" "eV" "source-std-uncert-value" 9.406572561765358e-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" ] } } ]