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_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 diamond [5.433560132980347] 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 12:23:37 -986.633488 5.4410 MDMin: 1 12:23:38 -987.815526 3.8304 MDMin: 2 12:23:38 -989.920540 2.3076 MDMin: 3 12:23:40 -990.235379 2.1017 MDMin: 4 12:23:41 -990.323337 1.1180 MDMin: 5 12:23:42 -990.363008 1.1789 MDMin: 6 12:23:43 -990.388771 1.1008 MDMin: 7 12:23:44 -990.404484 1.0684 MDMin: 8 12:23:45 -990.416828 0.9712 MDMin: 9 12:23:46 -990.426055 0.9283 MDMin: 10 12:23:46 -990.432994 0.8810 MDMin: 11 12:23:47 -990.438448 0.6439 MDMin: 12 12:23:49 -990.442679 0.6565 MDMin: 13 12:23:50 -990.446066 0.5085 MDMin: 14 12:23:51 -990.448803 0.4202 MDMin: 15 12:23:52 -990.450953 0.3800 MDMin: 16 12:23:53 -990.452648 0.2970 MDMin: 17 12:23:54 -990.454015 0.2708 MDMin: 18 12:23:55 -990.455100 0.2543 MDMin: 19 12:23:56 -990.455925 0.2082 MDMin: 20 12:23:57 -990.456533 0.1884 MDMin: 21 12:23:57 -990.456970 0.1570 MDMin: 22 12:23:58 -990.457261 0.1464 MDMin: 23 12:24:00 -990.457420 0.1215 MDMin: 24 12:24:01 -990.457469 0.1112 MDMin: 25 12:24:03 -990.457424 0.0927 MDMin: 26 12:24:04 -990.457298 0.0882 MDMin: 27 12:24:04 -990.457104 0.0737 MDMin: 28 12:24:05 -990.456855 0.0697 MDMin: 29 12:24:06 -990.456555 0.0584 MDMin: 30 12:24:07 -990.456213 0.0572 MDMin: 31 12:24:07 -990.455839 0.0478 MDMin: 32 12:24:09 -990.455440 0.0468 MDMin: 33 12:24:10 -990.455014 0.0451 MDMin: 34 12:24:11 -990.454567 0.0444 MDMin: 35 12:24:12 -990.454109 0.0436 MDMin: 36 12:24:13 -990.453641 0.0429 MDMin: 37 12:24:14 -990.453159 0.0421 MDMin: 38 12:24:15 -990.452669 0.0414 MDMin: 39 12:24:16 -990.452179 0.0406 MDMin: 40 12:24:17 -990.451688 0.0405 MDMin: 41 12:24:18 -990.451191 0.0410 MDMin: 42 12:24:19 -990.450692 0.0413 MDMin: 43 12:24:21 -990.450200 0.0416 MDMin: 44 12:24:22 -990.449712 0.0419 MDMin: 45 12:24:23 -990.449221 0.0420 MDMin: 46 12:24:25 -990.448733 0.0421 MDMin: 47 12:24:26 -990.448256 0.0422 MDMin: 48 12:24:27 -990.447785 0.0422 MDMin: 49 12:24:28 -990.447313 0.0422 MDMin: 50 12:24:30 -990.446847 0.0421 MDMin: 51 12:24:30 -990.446394 0.0419 MDMin: 52 12:24:31 -990.445947 0.0418 MDMin: 53 12:24:32 -990.445500 0.0415 MDMin: 54 12:24:33 -990.445061 0.0413 MDMin: 55 12:24:34 -990.444637 0.0410 MDMin: 56 12:24:35 -990.444218 0.0407 MDMin: 57 12:24:36 -990.443798 0.0404 MDMin: 58 12:24:37 -990.443389 0.0400 MDMin: 59 12:24:38 -990.442995 0.0397 MDMin: 60 12:24:39 -990.442604 0.0393 MDMin: 61 12:24:41 -990.442213 0.0389 MDMin: 62 12:24:42 -990.441834 0.0384 MDMin: 63 12:24:43 -990.441469 0.0380 MDMin: 64 12:24:44 -990.441106 0.0376 MDMin: 65 12:24:45 -990.440743 0.0371 MDMin: 66 12:24:46 -990.440393 0.0367 MDMin: 67 12:24:47 -990.440056 0.0362 MDMin: 68 12:24:48 -990.439720 0.0358 MDMin: 69 12:24:49 -990.439385 0.0353 MDMin: 70 12:24:49 -990.439062 0.0349 MDMin: 71 12:24:50 -990.438752 0.0344 MDMin: 72 12:24:51 -990.438442 0.0340 MDMin: 73 12:24:53 -990.438133 0.0335 MDMin: 74 12:24:54 -990.437836 0.0331 MDMin: 75 12:24:55 -990.437552 0.0327 MDMin: 76 12:24:55 -990.437267 0.0322 MDMin: 77 12:24:56 -990.436982 0.0318 MDMin: 78 12:24:57 -990.436710 0.0314 MDMin: 79 12:24:58 -990.436450 0.0310 MDMin: 80 12:25:00 -990.436188 0.0306 MDMin: 81 12:25:00 -990.435928 0.0302 MDMin: 82 12:25:02 -990.435679 0.0299 MDMin: 83 12:25:02 -990.435441 0.0295 MDMin: 84 12:25:04 -990.435202 0.0292 MDMin: 85 12:25:05 -990.434964 0.0288 MDMin: 86 12:25:06 -990.434738 0.0285 MDMin: 87 12:25:07 -990.434521 0.0281 MDMin: 88 12:25:08 -990.434303 0.0278 MDMin: 89 12:25:09 -990.434087 0.0275 MDMin: 90 12:25:10 -990.433881 0.0272 MDMin: 91 12:25:10 -990.433684 0.0269 MDMin: 92 12:25:11 -990.433486 0.0266 MDMin: 93 12:25:12 -990.433289 0.0263 MDMin: 94 12:25:13 -990.433103 0.0261 MDMin: 95 12:25:14 -990.432924 0.0258 MDMin: 96 12:25:15 -990.432745 0.0256 MDMin: 97 12:25:15 -990.432568 0.0253 MDMin: 98 12:25:16 -990.432400 0.0251 MDMin: 99 12:25:17 -990.432241 0.0248 MDMin: 100 12:25:18 -990.432083 0.0246 MDMin: 101 12:25:19 -990.431932 0.0244 MDMin: 102 12:25:19 -990.431798 0.0242 MDMin: 103 12:25:20 -990.431690 0.0276 MDMin: 104 12:25:21 -990.431626 0.0391 MDMin: 105 12:25:22 -990.431670 0.0575 MDMin: 106 12:25:23 -990.431979 0.0875 MDMin: 107 12:25:23 -990.432986 0.1398 MDMin: 108 12:25:24 -990.436106 0.2409 MDMin: 109 12:25:24 -990.446784 0.4630 MDMin: 110 12:25:25 -990.491824 1.0258 MDMin: 111 12:25:26 -990.557825 2.4165 MDMin: 112 12:25:27 -990.557838 0.9367 MDMin: 113 12:25:27 -990.557447 0.3890 MDMin: 114 12:25:29 -990.555588 0.4175 MDMin: 115 12:25:30 -990.553133 0.4682 MDMin: 116 12:25:31 -990.551894 0.1669 MDMin: 117 12:25:32 -990.550263 0.1161 MDMin: 118 12:25:33 -990.547986 0.1109 MDMin: 119 12:25:34 -990.546268 0.0815 MDMin: 120 12:25:35 -990.545176 0.0698 MDMin: 121 12:25:36 -990.543339 0.0578 MDMin: 122 12:25:37 -990.540909 0.0499 MDMin: 123 12:25:37 -990.539447 0.0472 MDMin: 124 12:25:38 -990.538559 0.0441 MDMin: 125 12:25:39 -990.536572 0.0420 MDMin: 126 12:25:40 -990.533616 0.0390 MDMin: 127 12:25:41 -990.531931 0.0508 MDMin: 128 12:25:42 -990.531284 0.0371 MDMin: 129 12:25:43 -990.529219 0.0355 MDMin: 130 12:25:44 -990.526219 0.0336 MDMin: 131 12:25:45 -990.524467 0.0412 MDMin: 132 12:25:45 -990.523866 0.0326 MDMin: 133 12:25:46 -990.522090 0.0321 MDMin: 134 12:25:48 -990.519400 0.0315 MDMin: 135 12:25:49 -990.517105 0.0425 MDMin: 136 12:25:50 -990.516378 0.0314 MDMin: 137 12:25:51 -990.515692 0.0315 MDMin: 138 12:25:53 -990.514172 0.0317 MDMin: 139 12:25:54 -990.512071 0.0319 MDMin: 140 12:25:55 -990.510650 0.0407 MDMin: 141 12:25:56 -990.510077 0.0326 MDMin: 142 12:25:56 -990.509100 0.0331 MDMin: 143 12:25:58 -990.507670 0.0336 MDMin: 144 12:25:58 -990.506591 0.0488 MDMin: 145 12:26:00 -990.506025 0.0340 MDMin: 146 12:26:01 -990.505295 0.0339 MDMin: 147 12:26:02 -990.504206 0.0337 MDMin: 148 12:26:04 -990.503249 0.0482 MDMin: 149 12:26:05 -990.502665 0.0329 MDMin: 150 12:26:05 -990.502031 0.0323 MDMin: 151 12:26:06 -990.501096 0.0314 MDMin: 152 12:26:07 -990.500195 0.0503 MDMin: 153 12:26:09 -990.499613 0.0295 MDMin: 154 12:26:11 -990.499043 0.0287 MDMin: 155 12:26:12 -990.498210 0.0275 MDMin: 156 12:26:14 -990.497358 0.0478 MDMin: 157 12:26:15 -990.496795 0.0303 MDMin: 158 12:26:16 -990.496283 0.0240 MDMin: 159 12:26:17 -990.495525 0.0264 MDMin: 160 12:26:18 -990.494713 0.0445 MDMin: 161 12:26:19 -990.494180 0.0307 MDMin: 162 12:26:20 -990.493724 0.0226 MDMin: 163 12:26:21 -990.493024 0.0248 MDMin: 164 12:26:22 -990.492239 0.0407 MDMin: 165 12:26:23 -990.491738 0.0296 MDMin: 166 12:26:25 -990.491344 0.0211 MDMin: 167 12:26:26 -990.490687 0.0228 MDMin: 168 12:26:26 -990.489902 0.0362 MDMin: 169 12:26:27 -990.489428 0.0279 MDMin: 170 12:26:28 -990.489105 0.0203 MDMin: 171 12:26:30 -990.488475 0.0212 MDMin: 172 12:26:31 -990.487626 0.0296 MDMin: 173 12:26:32 -990.487137 0.0278 MDMin: 174 12:26:33 -990.486897 0.0190 MDMin: 175 12:26:34 -990.486264 0.0185 MDMin: 176 12:26:35 -990.485228 0.0180 MDMin: 177 12:26:35 -990.484077 0.0309 MDMin: 178 12:26:36 -990.483781 0.0178 MDMin: 179 12:26:37 -990.483603 0.0178 MDMin: 180 12:26:38 -990.483048 0.0177 MDMin: 181 12:26:38 -990.482186 0.0177 MDMin: 182 12:26:39 -990.481457 0.0245 MDMin: 183 12:26:39 -990.481264 0.0181 MDMin: 184 12:26:39 -990.481001 0.0182 MDMin: 185 12:26:40 -990.480491 0.0184 MDMin: 186 12:26:41 -990.479900 0.0186 MDMin: 187 12:26:42 -990.479636 0.0187 MDMin: 188 12:26:43 -990.479496 0.0187 MDMin: 189 12:26:44 -990.479089 0.0189 MDMin: 190 12:26:45 -990.478449 0.0190 MDMin: 191 12:26:45 -990.477659 0.0192 MDMin: 192 12:26:47 -990.477243 0.0226 MDMin: 193 12:26:48 -990.477149 0.0193 MDMin: 194 12:26:50 -990.476828 0.0221 MDMin: 195 12:26:51 -990.476521 0.0310 MDMin: 196 12:26:53 -990.476434 0.0377 MDMin: 197 12:26:54 -990.476417 0.0423 MDMin: 198 12:26:55 -990.476463 0.0570 MDMin: 199 12:26:56 -990.477047 0.0934 MDMin: 200 12:26:56 -990.479920 0.1836 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 990.476104 Iterations: 17 Function evaluations: 34 Formation Energy: 3.543195538204941 Migration Energy: 1.4306958244306998 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:27:04 -2357.107418 5.4384 MDMin: 1 12:27:05 -2358.283942 3.8275 MDMin: 2 12:27:06 -2360.393964 2.8667 MDMin: 3 12:27:07 -2360.724324 2.0465 MDMin: 4 12:27:09 -2360.810136 1.0674 MDMin: 5 12:27:10 -2360.852415 1.1541 MDMin: 6 12:27:12 -2360.884331 0.7459 MDMin: 7 12:27:13 -2360.907482 0.9680 MDMin: 8 12:27:14 -2360.924011 1.0456 MDMin: 9 12:27:16 -2360.935382 0.7793 MDMin: 10 12:27:17 -2360.944673 0.7922 MDMin: 11 12:27:18 -2360.952646 0.6153 MDMin: 12 12:27:19 -2360.959042 0.5706 MDMin: 13 12:27:20 -2360.964188 0.4540 MDMin: 14 12:27:21 -2360.968430 0.3838 MDMin: 15 12:27:21 -2360.971953 0.3557 MDMin: 16 12:27:22 -2360.974847 0.2850 MDMin: 17 12:27:22 -2360.977198 0.2582 MDMin: 18 12:27:23 -2360.979097 0.2376 MDMin: 19 12:27:24 -2360.980601 0.1956 MDMin: 20 12:27:25 -2360.981758 0.1854 MDMin: 21 12:27:26 -2360.982619 0.1512 MDMin: 22 12:27:27 -2360.983228 0.1438 MDMin: 23 12:27:28 -2360.983619 0.1188 MDMin: 24 12:27:30 -2360.983822 0.1131 MDMin: 25 12:27:31 -2360.983865 0.0935 MDMin: 26 12:27:33 -2360.983771 0.0899 MDMin: 27 12:27:35 -2360.983562 0.0753 MDMin: 28 12:27:36 -2360.983255 0.0729 MDMin: 29 12:27:38 -2360.982866 0.0611 MDMin: 30 12:27:39 -2360.982407 0.0599 MDMin: 31 12:27:40 -2360.981889 0.0508 MDMin: 32 12:27:41 -2360.981324 0.0500 MDMin: 33 12:27:42 -2360.980720 0.0425 MDMin: 34 12:27:44 -2360.980081 0.0423 MDMin: 35 12:27:45 -2360.979415 0.0363 MDMin: 36 12:27:46 -2360.978729 0.0363 MDMin: 37 12:27:48 -2360.978026 0.0340 MDMin: 38 12:27:49 -2360.977308 0.0340 MDMin: 39 12:27:50 -2360.976580 0.0339 MDMin: 40 12:27:51 -2360.975847 0.0338 MDMin: 41 12:27:52 -2360.975109 0.0337 MDMin: 42 12:27:54 -2360.974367 0.0335 MDMin: 43 12:27:55 -2360.973625 0.0333 MDMin: 44 12:27:56 -2360.972885 0.0331 MDMin: 45 12:27:57 -2360.972148 0.0327 MDMin: 46 12:28:00 -2360.971412 0.0333 MDMin: 47 12:28:00 -2360.970682 0.0338 MDMin: 48 12:28:01 -2360.969959 0.0342 MDMin: 49 12:28:02 -2360.969241 0.0346 MDMin: 50 12:28:04 -2360.968529 0.0349 MDMin: 51 12:28:04 -2360.967826 0.0352 MDMin: 52 12:28:05 -2360.967133 0.0354 MDMin: 53 12:28:06 -2360.966447 0.0355 MDMin: 54 12:28:07 -2360.965768 0.0356 MDMin: 55 12:28:08 -2360.965099 0.0356 MDMin: 56 12:28:09 -2360.964442 0.0356 MDMin: 57 12:28:10 -2360.963794 0.0355 MDMin: 58 12:28:11 -2360.963153 0.0354 MDMin: 59 12:28:12 -2360.962524 0.0352 MDMin: 60 12:28:13 -2360.961906 0.0350 MDMin: 61 12:28:13 -2360.961297 0.0348 MDMin: 62 12:28:14 -2360.960696 0.0345 MDMin: 63 12:28:15 -2360.960107 0.0342 MDMin: 64 12:28:15 -2360.959531 0.0339 MDMin: 65 12:28:16 -2360.958962 0.0335 MDMin: 66 12:28:17 -2360.958401 0.0332 MDMin: 67 12:28:18 -2360.957853 0.0328 MDMin: 68 12:28:19 -2360.957316 0.0324 MDMin: 69 12:28:20 -2360.956787 0.0319 MDMin: 70 12:28:21 -2360.956266 0.0315 MDMin: 71 12:28:22 -2360.955757 0.0311 MDMin: 72 12:28:23 -2360.955259 0.0306 MDMin: 73 12:28:24 -2360.954767 0.0302 MDMin: 74 12:28:24 -2360.954284 0.0297 MDMin: 75 12:28:26 -2360.953813 0.0293 MDMin: 76 12:28:27 -2360.953352 0.0289 MDMin: 77 12:28:28 -2360.952897 0.0284 MDMin: 78 12:28:28 -2360.952450 0.0280 MDMin: 79 12:28:29 -2360.952014 0.0276 MDMin: 80 12:28:30 -2360.951588 0.0271 MDMin: 81 12:28:31 -2360.951167 0.0267 MDMin: 82 12:28:32 -2360.950754 0.0263 MDMin: 83 12:28:34 -2360.950353 0.0259 MDMin: 84 12:28:35 -2360.949960 0.0256 MDMin: 85 12:28:35 -2360.949571 0.0252 MDMin: 86 12:28:36 -2360.949191 0.0248 MDMin: 87 12:28:38 -2360.948821 0.0245 MDMin: 88 12:28:39 -2360.948459 0.0241 MDMin: 89 12:28:40 -2360.948102 0.0238 MDMin: 90 12:28:41 -2360.947751 0.0235 MDMin: 91 12:28:43 -2360.947412 0.0232 MDMin: 92 12:28:44 -2360.947079 0.0229 MDMin: 93 12:28:44 -2360.946751 0.0226 MDMin: 94 12:28:45 -2360.946429 0.0223 MDMin: 95 12:28:46 -2360.946118 0.0220 MDMin: 96 12:28:46 -2360.945813 0.0218 MDMin: 97 12:28:47 -2360.945512 0.0215 MDMin: 98 12:28:48 -2360.945218 0.0213 MDMin: 99 12:28:48 -2360.944934 0.0211 MDMin: 100 12:28:49 -2360.944655 0.0208 MDMin: 101 12:28:50 -2360.944380 0.0206 MDMin: 102 12:28:50 -2360.944112 0.0204 MDMin: 103 12:28:51 -2360.943852 0.0202 MDMin: 104 12:28:52 -2360.943598 0.0200 MDMin: 105 12:28:53 -2360.943347 0.0198 MDMin: 106 12:28:53 -2360.943103 0.0197 MDMin: 107 12:28:54 -2360.942867 0.0195 MDMin: 108 12:28:55 -2360.942636 0.0193 MDMin: 109 12:28:55 -2360.942408 0.0192 MDMin: 110 12:28:56 -2360.942186 0.0190 MDMin: 111 12:28:57 -2360.941972 0.0189 MDMin: 112 12:28:58 -2360.941763 0.0187 MDMin: 113 12:28:58 -2360.941557 0.0186 MDMin: 114 12:28:58 -2360.941356 0.0184 MDMin: 115 12:28:59 -2360.941162 0.0183 MDMin: 116 12:28:59 -2360.940973 0.0182 MDMin: 117 12:29:00 -2360.940787 0.0180 MDMin: 118 12:29:00 -2360.940606 0.0179 MDMin: 119 12:29:00 -2360.940431 0.0178 MDMin: 120 12:29:00 -2360.940261 0.0177 MDMin: 121 12:29:02 -2360.940094 0.0176 MDMin: 122 12:29:03 -2360.939931 0.0175 MDMin: 123 12:29:04 -2360.939774 0.0174 MDMin: 124 12:29:05 -2360.939622 0.0173 MDMin: 125 12:29:06 -2360.939472 0.0172 MDMin: 126 12:29:07 -2360.939326 0.0171 MDMin: 127 12:29:07 -2360.939186 0.0170 MDMin: 128 12:29:09 -2360.939050 0.0169 MDMin: 129 12:29:10 -2360.938916 0.0168 MDMin: 130 12:29:11 -2360.938786 0.0167 MDMin: 131 12:29:12 -2360.938662 0.0166 MDMin: 132 12:29:13 -2360.938541 0.0165 MDMin: 133 12:29:14 -2360.938422 0.0164 MDMin: 134 12:29:15 -2360.938308 0.0163 MDMin: 135 12:29:16 -2360.938198 0.0162 MDMin: 136 12:29:18 -2360.938091 0.0161 MDMin: 137 12:29:19 -2360.937987 0.0160 MDMin: 138 12:29:19 -2360.937886 0.0160 MDMin: 139 12:29:20 -2360.937790 0.0159 MDMin: 140 12:29:21 -2360.937697 0.0158 MDMin: 141 12:29:22 -2360.937606 0.0157 MDMin: 142 12:29:23 -2360.937519 0.0156 MDMin: 143 12:29:24 -2360.937437 0.0156 MDMin: 144 12:29:26 -2360.937359 0.0155 MDMin: 145 12:29:27 -2360.937286 0.0154 MDMin: 146 12:29:28 -2360.937220 0.0153 MDMin: 147 12:29:29 -2360.937165 0.0153 MDMin: 148 12:29:29 -2360.937128 0.0200 MDMin: 149 12:29:30 -2360.937121 0.0271 MDMin: 150 12:29:31 -2360.937168 0.0366 MDMin: 151 12:29:31 -2360.935784 1.5108 MDMin: 152 12:29:32 -2360.935996 0.7619 MDMin: 153 12:29:33 -2360.935248 1.5151 MDMin: 154 12:29:34 -2360.934972 0.4116 MDMin: 155 12:29:35 -2360.933793 0.8264 MDMin: 156 12:29:36 -2360.933193 0.1235 MDMin: 157 12:29:37 -2360.932143 0.2394 MDMin: 158 12:29:38 -2360.930561 0.2665 MDMin: 159 12:29:39 -2360.929160 0.5698 MDMin: 160 12:29:40 -2360.928525 0.0767 MDMin: 161 12:29:41 -2360.927594 0.1189 MDMin: 162 12:29:42 -2360.926489 0.0736 MDMin: 163 12:29:43 -2360.925834 0.0657 MDMin: 164 12:29:44 -2360.925398 0.0504 MDMin: 165 12:29:44 -2360.924585 0.0501 MDMin: 166 12:29:45 -2360.923584 0.0533 MDMin: 167 12:29:45 -2360.923039 0.0471 MDMin: 168 12:29:47 -2360.922727 0.0465 MDMin: 169 12:29:48 -2360.922113 0.0451 MDMin: 170 12:29:50 -2360.921505 0.0591 MDMin: 171 12:29:51 -2360.921468 0.0747 MDMin: 172 12:29:52 -2360.921618 0.0844 MDMin: 173 12:29:53 -2360.922402 0.1094 MDMin: 174 12:29:55 -2360.925598 0.1615 MDMin: 175 12:29:57 -2360.932297 0.2685 MDMin: 176 12:29:59 -2360.940415 0.4086 MDMin: 177 12:30:00 -2360.961385 0.7294 MDMin: 178 12:30:01 -2360.967913 1.8323 MDMin: 179 12:30:02 -2360.967691 1.5881 MDMin: 180 12:30:03 -2360.966566 1.7368 MDMin: 181 12:30:04 -2360.966272 0.7966 MDMin: 182 12:30:06 -2360.965028 0.9152 MDMin: 183 12:30:07 -2360.964826 0.3207 MDMin: 184 12:30:08 -2360.964049 0.4068 MDMin: 185 12:30:10 -2360.963948 0.0953 MDMin: 186 12:30:11 -2360.963828 0.0937 MDMin: 187 12:30:12 -2360.964426 0.1393 MDMin: 188 12:30:13 -2360.965726 0.1695 MDMin: 189 12:30:15 -2360.967568 0.2246 MDMin: 190 12:30:17 -2360.975920 0.4123 MDMin: 191 12:30:18 -2361.021776 1.0479 MDMin: 192 12:30:19 -2361.286693 2.2594 MDMin: 193 12:30:20 -2361.616579 0.9709 MDMin: 194 12:30:21 -2361.638253 0.5231 MDMin: 195 12:30:23 -2361.641828 0.5433 MDMin: 196 12:30:24 -2361.652010 0.3928 MDMin: 197 12:30:26 -2361.656405 0.2573 MDMin: 198 12:30:27 -2361.658067 0.2295 MDMin: 199 12:30:28 -2361.658647 0.1901 MDMin: 200 12:30:29 -2361.659242 0.1503 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2361.699165 Iterations: 17 Function evaluations: 34 Formation Energy: 3.5431803548663083 Migration Energy: 0.6876436828583792 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:30:38 -4616.548020 5.4384 MDMin: 1 12:30:39 -4617.724992 3.8277 MDMin: 2 12:30:41 -4619.834539 2.3126 MDMin: 3 12:30:43 -4620.154573 2.0949 MDMin: 4 12:30:43 -4620.244842 1.1172 MDMin: 5 12:30:44 -4620.285303 1.1743 MDMin: 6 12:30:46 -4620.312171 1.1128 MDMin: 7 12:30:47 -4620.329279 1.0993 MDMin: 8 12:30:48 -4620.343243 0.9644 MDMin: 9 12:30:49 -4620.354189 0.9029 MDMin: 10 12:30:50 -4620.362785 0.8481 MDMin: 11 12:30:51 -4620.369839 0.6435 MDMin: 12 12:30:52 -4620.375567 0.6353 MDMin: 13 12:30:53 -4620.380359 0.5196 MDMin: 14 12:30:54 -4620.384391 0.4244 MDMin: 15 12:30:55 -4620.387723 0.3895 MDMin: 16 12:30:56 -4620.390522 0.3099 MDMin: 17 12:30:57 -4620.392922 0.2825 MDMin: 18 12:30:58 -4620.394950 0.2552 MDMin: 19 12:30:59 -4620.396628 0.2081 MDMin: 20 12:31:00 -4620.398019 0.1941 MDMin: 21 12:31:00 -4620.399180 0.1627 MDMin: 22 12:31:01 -4620.400136 0.1531 MDMin: 23 12:31:03 -4620.400905 0.1269 MDMin: 24 12:31:04 -4620.401517 0.1186 MDMin: 25 12:31:05 -4620.401995 0.0998 MDMin: 26 12:31:06 -4620.402357 0.0952 MDMin: 27 12:31:07 -4620.402615 0.0800 MDMin: 28 12:31:08 -4620.402785 0.0764 MDMin: 29 12:31:09 -4620.402879 0.0650 MDMin: 30 12:31:11 -4620.402907 0.0631 MDMin: 31 12:31:12 -4620.402877 0.0537 MDMin: 32 12:31:13 -4620.402798 0.0522 MDMin: 33 12:31:14 -4620.402675 0.0483 MDMin: 34 12:31:15 -4620.402514 0.0474 MDMin: 35 12:31:16 -4620.402321 0.0466 MDMin: 36 12:31:17 -4620.402100 0.0457 MDMin: 37 12:31:18 -4620.401855 0.0448 MDMin: 38 12:31:20 -4620.401588 0.0439 MDMin: 39 12:31:21 -4620.401304 0.0430 MDMin: 40 12:31:22 -4620.401006 0.0420 MDMin: 41 12:31:23 -4620.400693 0.0410 MDMin: 42 12:31:25 -4620.400370 0.0409 MDMin: 43 12:31:26 -4620.400039 0.0412 MDMin: 44 12:31:27 -4620.399701 0.0414 MDMin: 45 12:31:29 -4620.399355 0.0416 MDMin: 46 12:31:30 -4620.399005 0.0417 MDMin: 47 12:31:32 -4620.398653 0.0417 MDMin: 48 12:31:33 -4620.398299 0.0417 MDMin: 49 12:31:33 -4620.397942 0.0416 MDMin: 50 12:31:34 -4620.397585 0.0414 MDMin: 51 12:31:35 -4620.397230 0.0412 MDMin: 52 12:31:37 -4620.396874 0.0410 MDMin: 53 12:31:38 -4620.396519 0.0407 MDMin: 54 12:31:39 -4620.396166 0.0404 MDMin: 55 12:31:41 -4620.395818 0.0401 MDMin: 56 12:31:42 -4620.395471 0.0397 MDMin: 57 12:31:43 -4620.395126 0.0393 MDMin: 58 12:31:44 -4620.394785 0.0389 MDMin: 59 12:31:45 -4620.394451 0.0384 MDMin: 60 12:31:47 -4620.394118 0.0379 MDMin: 61 12:31:48 -4620.393788 0.0374 MDMin: 62 12:31:49 -4620.393464 0.0369 MDMin: 63 12:31:49 -4620.393147 0.0364 MDMin: 64 12:31:50 -4620.392832 0.0359 MDMin: 65 12:31:51 -4620.392520 0.0354 MDMin: 66 12:31:51 -4620.392215 0.0348 MDMin: 67 12:31:52 -4620.391917 0.0343 MDMin: 68 12:31:53 -4620.391622 0.0338 MDMin: 69 12:31:54 -4620.391330 0.0332 MDMin: 70 12:31:56 -4620.391045 0.0327 MDMin: 71 12:31:57 -4620.390768 0.0322 MDMin: 72 12:31:58 -4620.390492 0.0317 MDMin: 73 12:31:59 -4620.390221 0.0312 MDMin: 74 12:32:01 -4620.389957 0.0307 MDMin: 75 12:32:02 -4620.389700 0.0302 MDMin: 76 12:32:03 -4620.389446 0.0298 MDMin: 77 12:32:05 -4620.389195 0.0293 MDMin: 78 12:32:06 -4620.388952 0.0289 MDMin: 79 12:32:07 -4620.388715 0.0284 MDMin: 80 12:32:09 -4620.388480 0.0280 MDMin: 81 12:32:11 -4620.388250 0.0276 MDMin: 82 12:32:12 -4620.388027 0.0272 MDMin: 83 12:32:14 -4620.387810 0.0268 MDMin: 84 12:32:15 -4620.387596 0.0265 MDMin: 85 12:32:16 -4620.387385 0.0261 MDMin: 86 12:32:18 -4620.387182 0.0258 MDMin: 87 12:32:19 -4620.386984 0.0255 MDMin: 88 12:32:20 -4620.386788 0.0251 MDMin: 89 12:32:21 -4620.386597 0.0248 MDMin: 90 12:32:22 -4620.386413 0.0246 MDMin: 91 12:32:23 -4620.386234 0.0243 MDMin: 92 12:32:24 -4620.386056 0.0240 MDMin: 93 12:32:25 -4620.385883 0.0237 MDMin: 94 12:32:27 -4620.385717 0.0235 MDMin: 95 12:32:28 -4620.385556 0.0232 MDMin: 96 12:32:29 -4620.385396 0.0230 MDMin: 97 12:32:30 -4620.385240 0.0228 MDMin: 98 12:32:31 -4620.385091 0.0226 MDMin: 99 12:32:32 -4620.384947 0.0224 MDMin: 100 12:32:33 -4620.384803 0.0222 MDMin: 101 12:32:34 -4620.384664 0.0220 MDMin: 102 12:32:35 -4620.384532 0.0218 MDMin: 103 12:32:36 -4620.384404 0.0216 MDMin: 104 12:32:37 -4620.384276 0.0214 MDMin: 105 12:32:38 -4620.384153 0.0213 MDMin: 106 12:32:39 -4620.384037 0.0211 MDMin: 107 12:32:41 -4620.383924 0.0209 MDMin: 108 12:32:41 -4620.383812 0.0208 MDMin: 109 12:32:42 -4620.383705 0.0206 MDMin: 110 12:32:44 -4620.383604 0.0205 MDMin: 111 12:32:45 -4620.383508 0.0203 MDMin: 112 12:32:46 -4620.383415 0.0202 MDMin: 113 12:32:47 -4620.383330 0.0201 MDMin: 114 12:32:47 -4620.383258 0.0199 MDMin: 115 12:32:49 -4620.383201 0.0222 MDMin: 116 12:32:50 -4620.383174 0.0299 MDMin: 117 12:32:51 -4620.383204 0.0413 MDMin: 118 12:32:51 -4620.383354 0.0583 MDMin: 119 12:32:52 -4620.383765 0.0850 MDMin: 120 12:32:52 -4620.384815 0.1303 MDMin: 121 12:32:53 -4620.387584 0.2134 MDMin: 122 12:32:54 -4620.395743 0.3852 MDMin: 123 12:32:55 -4620.425380 0.7996 MDMin: 124 12:32:55 -4620.481881 1.9790 MDMin: 125 12:32:56 -4620.482375 1.4166 MDMin: 126 12:32:57 -4620.481251 1.8700 MDMin: 127 12:32:58 -4620.480811 0.8757 MDMin: 128 12:32:58 -4620.478877 0.9543 MDMin: 129 12:32:59 -4620.478335 0.3122 MDMin: 130 12:33:00 -4620.476192 0.4343 MDMin: 131 12:33:01 -4620.475106 0.1062 MDMin: 132 12:33:02 -4620.473940 0.0866 MDMin: 133 12:33:02 -4620.472235 0.0725 MDMin: 134 12:33:03 -4620.470637 0.0583 MDMin: 135 12:33:04 -4620.469641 0.0575 MDMin: 136 12:33:04 -4620.468407 0.0552 MDMin: 137 12:33:05 -4620.466692 0.0528 MDMin: 138 12:33:06 -4620.465221 0.0513 MDMin: 139 12:33:06 -4620.464289 0.0505 MDMin: 140 12:33:07 -4620.463064 0.0492 MDMin: 141 12:33:08 -4620.461426 0.0473 MDMin: 142 12:33:08 -4620.460104 0.0458 MDMin: 143 12:33:09 -4620.459259 0.0448 MDMin: 144 12:33:10 -4620.458101 0.0435 MDMin: 145 12:33:11 -4620.456581 0.0419 MDMin: 146 12:33:11 -4620.455408 0.0407 MDMin: 147 12:33:12 -4620.454659 0.0402 MDMin: 148 12:33:13 -4620.453577 0.0393 MDMin: 149 12:33:14 -4620.452161 0.0380 MDMin: 150 12:33:14 -4620.451117 0.0370 MDMin: 151 12:33:15 -4620.450461 0.0364 MDMin: 152 12:33:16 -4620.449443 0.0353 MDMin: 153 12:33:17 -4620.448099 0.0338 MDMin: 154 12:33:17 -4620.447156 0.0327 MDMin: 155 12:33:18 -4620.446592 0.0321 MDMin: 156 12:33:18 -4620.445628 0.0309 MDMin: 157 12:33:19 -4620.444321 0.0293 MDMin: 158 12:33:20 -4620.443446 0.0282 MDMin: 159 12:33:20 -4620.442973 0.0276 MDMin: 160 12:33:21 -4620.442058 0.0264 MDMin: 161 12:33:22 -4620.440749 0.0247 MDMin: 162 12:33:22 -4620.439884 0.0236 MDMin: 163 12:33:23 -4620.439492 0.0231 MDMin: 164 12:33:24 -4620.438641 0.0221 MDMin: 165 12:33:24 -4620.437340 0.0204 MDMin: 166 12:33:25 -4620.436403 0.0242 MDMin: 167 12:33:26 -4620.436056 0.0192 MDMin: 168 12:33:27 -4620.435375 0.0190 MDMin: 169 12:33:27 -4620.434301 0.0187 MDMin: 170 12:33:28 -4620.433460 0.0204 MDMin: 171 12:33:29 -4620.433127 0.0186 MDMin: 172 12:33:30 -4620.432612 0.0185 MDMin: 173 12:33:30 -4620.431776 0.0185 MDMin: 174 12:33:31 -4620.431048 0.0184 MDMin: 175 12:33:32 -4620.430709 0.0184 MDMin: 176 12:33:32 -4620.430310 0.0183 MDMin: 177 12:33:33 -4620.429641 0.0182 MDMin: 178 12:33:34 -4620.428967 0.0181 MDMin: 179 12:33:34 -4620.428614 0.0181 MDMin: 180 12:33:35 -4620.428304 0.0180 MDMin: 181 12:33:36 -4620.427742 0.0180 MDMin: 182 12:33:36 -4620.427071 0.0179 MDMin: 183 12:33:37 -4620.426689 0.0178 MDMin: 184 12:33:38 -4620.426452 0.0178 MDMin: 185 12:33:38 -4620.425957 0.0177 MDMin: 186 12:33:39 -4620.425254 0.0175 MDMin: 187 12:33:40 -4620.424791 0.0174 MDMin: 188 12:33:41 -4620.424596 0.0174 MDMin: 189 12:33:41 -4620.424181 0.0173 MDMin: 190 12:33:42 -4620.423542 0.0172 MDMin: 191 12:33:42 -4620.423039 0.0171 MDMin: 192 12:33:43 -4620.422853 0.0170 MDMin: 193 12:33:43 -4620.422581 0.0170 MDMin: 194 12:33:44 -4620.422129 0.0169 MDMin: 195 12:33:45 -4620.421702 0.0168 MDMin: 196 12:33:45 -4620.421502 0.0167 MDMin: 197 12:33:46 -4620.421314 0.0167 MDMin: 198 12:33:46 -4620.420968 0.0166 MDMin: 199 12:33:47 -4620.420558 0.0165 MDMin: 200 12:33:48 -4620.420332 0.0165 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4620.413097 Iterations: 18 Function evaluations: 36 Formation Energy: 3.543179348444937 Migration Energy: 1.413703176313902 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.4306958244306998, 3.543195538204941] [4, 0.6876436828583792, 3.5431803548663083] [5, 1.413703176313902, 3.543179348444937] [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: [1.4306958244306998, 0.6876436828583792] Fitting Results: (array([ 0.14541644, 34.70254326]), 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: [0.6876436828583792, 1.413703176313902] Fitting Results: (array([ 2.17547051, -95.22091717]), 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: [1.4306958244306998, 0.6876436828583792, 1.413703176313902] Fitting Results: (array([1.01574052, 7.9921668 ]), array([0.33090766]), 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: [3.543195538204941, 3.5431803548663083] Fitting Results: (array([3.54316928e+00, 7.09102950e-04]), 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: [3.5431803548663083, 3.543179348444937] Fitting Results: (array([3.54317829e+00, 1.31989688e-04]), 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: [3.543195538204941, 3.5431803548663083, 3.543179348444937] Fitting Results: (array([3.54317314e+00, 5.90456845e-04]), array([6.52910672e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [2.1754705137098593, 1.1597299920757327] Vacancy Formation Energy: [3.5431782925274304, 5.15146037649572e-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" 2.1754705137098593 "source-unit" "eV" "source-std-uncert-value" 1.1597299920757327 } "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" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" 3.5431782925274304 "source-unit" "eV" "source-std-uncert-value" 5.15146037649572e-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" 5.433560132980347 "source-unit" "angstrom" } "host-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "host-c" { "source-value" 5.433560132980347 "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" -37.03999983603957 "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" 5.433560132980347 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.433560132980347 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.433560132980347 "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" ] } } ]