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_KumagaiIzumiHara_2007_Si__SM_773333226968_000 diamond [5.429000049829484] 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 -989.752352 3.3686 MDMin: 1 12:23:37 -990.452200 2.2824 MDMin: 2 12:23:38 -990.981224 1.9041 MDMin: 3 12:23:39 -991.081484 2.0374 MDMin: 4 12:23:40 -991.172874 1.9786 MDMin: 5 12:23:41 -991.240838 1.1349 MDMin: 6 12:23:42 -991.272818 1.1772 MDMin: 7 12:23:43 -991.288591 1.3242 MDMin: 8 12:23:44 -991.301675 1.2572 MDMin: 9 12:23:45 -991.312134 1.0770 MDMin: 10 12:23:46 -991.318909 0.9008 MDMin: 11 12:23:47 -991.323724 0.8273 MDMin: 12 12:23:48 -991.327779 1.0352 MDMin: 13 12:23:49 -991.331126 0.7468 MDMin: 14 12:23:50 -991.333498 0.3868 MDMin: 15 12:23:51 -991.334842 0.3077 MDMin: 16 12:23:52 -991.336386 0.3741 MDMin: 17 12:23:53 -991.337929 0.3099 MDMin: 18 12:23:54 -991.338861 0.1945 MDMin: 19 12:23:54 -991.339363 0.1763 MDMin: 20 12:23:55 -991.340004 0.1987 MDMin: 21 12:23:56 -991.340640 0.1435 MDMin: 22 12:23:57 -991.340989 0.1171 MDMin: 23 12:23:57 -991.341175 0.1012 MDMin: 24 12:23:58 -991.341471 0.0833 MDMin: 25 12:23:59 -991.341776 0.0988 MDMin: 26 12:24:00 -991.341895 0.0744 MDMin: 27 12:24:00 -991.341949 0.0504 MDMin: 28 12:24:01 -991.342069 0.0491 MDMin: 29 12:24:02 -991.342188 0.0705 MDMin: 30 12:24:03 -991.342223 0.1036 MDMin: 31 12:24:04 -991.342231 0.0509 MDMin: 32 12:24:05 -991.342231 0.0515 MDMin: 33 12:24:05 -991.342221 0.0523 MDMin: 34 12:24:06 -991.342209 0.0528 MDMin: 35 12:24:07 -991.342198 0.0532 MDMin: 36 12:24:07 -991.342175 0.0539 MDMin: 37 12:24:08 -991.342138 0.0549 MDMin: 38 12:24:09 -991.342112 0.0557 MDMin: 39 12:24:10 -991.342094 0.0562 MDMin: 40 12:24:11 -991.342057 0.0572 MDMin: 41 12:24:12 -991.342003 0.0589 MDMin: 42 12:24:13 -991.341965 0.0601 MDMin: 43 12:24:14 -991.341946 0.0609 MDMin: 44 12:24:14 -991.341909 0.0625 MDMin: 45 12:24:16 -991.341875 0.0650 MDMin: 46 12:24:18 -991.341927 0.0671 MDMin: 47 12:24:18 -991.342073 0.0683 MDMin: 48 12:24:19 -991.342689 0.1166 MDMin: 49 12:24:21 -991.345937 0.2410 MDMin: 50 12:24:22 -991.358936 0.4634 MDMin: 51 12:24:23 -991.398143 0.7442 MDMin: 52 12:24:24 -991.491444 0.9204 MDMin: 53 12:24:26 -991.626467 0.8005 MDMin: 54 12:24:27 -991.720462 1.2495 MDMin: 55 12:24:28 -991.720935 0.6907 MDMin: 56 12:24:29 -991.720690 0.2287 MDMin: 57 12:24:30 -991.720401 0.1884 MDMin: 58 12:24:31 -991.719938 0.1666 MDMin: 59 12:24:32 -991.719303 0.1183 MDMin: 60 12:24:33 -991.718908 0.1169 MDMin: 61 12:24:33 -991.718626 0.0887 MDMin: 62 12:24:34 -991.717999 0.0845 MDMin: 63 12:24:35 -991.716976 0.0773 MDMin: 64 12:24:36 -991.716302 0.0728 MDMin: 65 12:24:37 -991.715874 0.0703 MDMin: 66 12:24:38 -991.714592 0.0636 MDMin: 67 12:24:39 -991.711969 0.0527 MDMin: 68 12:24:40 -991.708286 0.0596 MDMin: 69 12:24:42 -991.707248 0.0394 MDMin: 70 12:24:43 -991.706575 0.0382 MDMin: 71 12:24:45 -991.704418 0.0343 MDMin: 72 12:24:46 -991.700812 0.0289 MDMin: 73 12:24:46 -991.697646 0.0435 MDMin: 74 12:24:47 -991.696793 0.0277 MDMin: 75 12:24:48 -991.694705 0.0290 MDMin: 76 12:24:49 -991.691172 0.0308 MDMin: 77 12:24:50 -991.687087 0.0323 MDMin: 78 12:24:51 -991.685802 0.0326 MDMin: 79 12:24:52 -991.685116 0.0327 MDMin: 80 12:24:52 -991.682933 0.0330 MDMin: 81 12:24:54 -991.679725 0.0342 MDMin: 82 12:24:56 -991.677371 0.0356 MDMin: 83 12:24:57 -991.676576 0.0360 MDMin: 84 12:24:58 -991.674857 0.0371 MDMin: 85 12:24:59 -991.672106 0.0387 MDMin: 86 12:25:00 -991.669481 0.0402 MDMin: 87 12:25:01 -991.668532 0.0407 MDMin: 88 12:25:02 -991.667708 0.0411 MDMin: 89 12:25:03 -991.665899 0.0419 MDMin: 90 12:25:03 -991.663305 0.0430 MDMin: 91 12:25:04 -991.661421 0.0435 MDMin: 92 12:25:05 -991.660729 0.0436 MDMin: 93 12:25:06 -991.659336 0.0438 MDMin: 94 12:25:07 -991.657151 0.0440 MDMin: 95 12:25:07 -991.655210 0.0438 MDMin: 96 12:25:08 -991.654468 0.0436 MDMin: 97 12:25:09 -991.653587 0.0433 MDMin: 98 12:25:09 -991.652029 0.0428 MDMin: 99 12:25:10 -991.650284 0.0420 MDMin: 100 12:25:11 -991.649366 0.0415 MDMin: 101 12:25:12 -991.648736 0.0411 MDMin: 102 12:25:13 -991.647435 0.0402 MDMin: 103 12:25:14 -991.645573 0.0388 MDMin: 104 12:25:15 -991.644254 0.0376 MDMin: 105 12:25:16 -991.643730 0.0371 MDMin: 106 12:25:18 -991.642594 0.0360 MDMin: 107 12:25:19 -991.640809 0.0342 MDMin: 108 12:25:20 -991.639183 0.0324 MDMin: 109 12:25:21 -991.638640 0.0318 MDMin: 110 12:25:22 -991.637984 0.0311 MDMin: 111 12:25:24 -991.636772 0.0297 MDMin: 112 12:25:25 -991.635345 0.0280 MDMin: 113 12:25:25 -991.634626 0.0272 MDMin: 114 12:25:26 -991.634211 0.0267 MDMin: 115 12:25:26 -991.633185 0.0255 MDMin: 116 12:25:27 -991.631552 0.0236 MDMin: 117 12:25:28 -991.629708 0.0236 MDMin: 118 12:25:29 -991.629126 0.0210 MDMin: 119 12:25:30 -991.628837 0.0209 MDMin: 120 12:25:32 -991.627901 0.0205 MDMin: 121 12:25:33 -991.626600 0.0201 MDMin: 122 12:25:34 -991.625789 0.0201 MDMin: 123 12:25:36 -991.625497 0.0197 MDMin: 124 12:25:36 -991.624626 0.0194 MDMin: 125 12:25:37 -991.623302 0.0189 MDMin: 126 12:25:37 -991.622106 0.0216 MDMin: 127 12:25:38 -991.621790 0.0183 MDMin: 128 12:25:39 -991.621296 0.0181 MDMin: 129 12:25:39 -991.620434 0.0178 MDMin: 130 12:25:40 -991.619522 0.0175 MDMin: 131 12:25:41 -991.619147 0.0173 MDMin: 132 12:25:42 -991.618859 0.0172 MDMin: 133 12:25:42 -991.618204 0.0170 MDMin: 134 12:25:43 -991.617215 0.0166 MDMin: 135 12:25:45 -991.616428 0.0170 MDMin: 136 12:25:45 -991.616196 0.0162 MDMin: 137 12:25:46 -991.615674 0.0161 MDMin: 138 12:25:47 -991.614827 0.0159 MDMin: 139 12:25:48 -991.613989 0.0157 MDMin: 140 12:25:50 -991.613742 0.0156 MDMin: 141 12:25:51 -991.613553 0.0156 MDMin: 142 12:25:52 -991.613046 0.0155 MDMin: 143 12:25:53 -991.612239 0.0152 MDMin: 144 12:25:54 -991.611421 0.0150 MDMin: 145 12:25:55 -991.611234 0.0150 MDMin: 146 12:25:56 -991.611095 0.0149 MDMin: 147 12:25:57 -991.610662 0.0148 MDMin: 148 12:25:58 -991.609956 0.0146 MDMin: 149 12:25:59 -991.609024 0.0143 MDMin: 150 12:26:00 -991.608490 0.0175 MDMin: 151 12:26:01 -991.608404 0.0141 MDMin: 152 12:26:02 -991.608020 0.0139 MDMin: 153 12:26:03 -991.607422 0.0137 MDMin: 154 12:26:03 -991.606804 0.0135 MDMin: 155 12:26:04 -991.606640 0.0134 MDMin: 156 12:26:05 -991.606539 0.0134 MDMin: 157 12:26:05 -991.606224 0.0133 MDMin: 158 12:26:05 -991.605722 0.0131 MDMin: 159 12:26:06 -991.605153 0.0128 MDMin: 160 12:26:07 -991.604963 0.0128 MDMin: 161 12:26:08 -991.604875 0.0127 MDMin: 162 12:26:08 -991.604587 0.0126 MDMin: 163 12:26:09 -991.604197 0.0124 MDMin: 164 12:26:10 -991.603962 0.0123 MDMin: 165 12:26:12 -991.603873 0.0123 MDMin: 166 12:26:13 -991.603623 0.0121 MDMin: 167 12:26:15 -991.603231 0.0119 MDMin: 168 12:26:16 -991.602765 0.0117 MDMin: 169 12:26:16 -991.602585 0.0116 MDMin: 170 12:26:17 -991.602521 0.0115 MDMin: 171 12:26:18 -991.602294 0.0114 MDMin: 172 12:26:19 -991.602047 0.0115 MDMin: 173 12:26:19 -991.601931 0.0115 MDMin: 174 12:26:21 -991.601851 0.0115 MDMin: 175 12:26:21 -991.601674 0.0116 MDMin: 176 12:26:22 -991.601415 0.0117 MDMin: 177 12:26:23 -991.601220 0.0117 MDMin: 178 12:26:24 -991.601156 0.0118 MDMin: 179 12:26:25 -991.601025 0.0118 MDMin: 180 12:26:26 -991.600824 0.0119 MDMin: 181 12:26:27 -991.600661 0.0120 MDMin: 182 12:26:27 -991.600602 0.0120 MDMin: 183 12:26:28 -991.600516 0.0120 MDMin: 184 12:26:29 -991.600375 0.0121 MDMin: 185 12:26:30 -991.600248 0.0122 MDMin: 186 12:26:31 -991.600190 0.0122 MDMin: 187 12:26:32 -991.600128 0.0123 MDMin: 188 12:26:33 -991.600017 0.0124 MDMin: 189 12:26:34 -991.599897 0.0125 MDMin: 190 12:26:35 -991.599836 0.0125 MDMin: 191 12:26:35 -991.599790 0.0125 MDMin: 192 12:26:36 -991.599695 0.0126 MDMin: 193 12:26:37 -991.599569 0.0128 MDMin: 194 12:26:37 -991.599499 0.0129 MDMin: 195 12:26:38 -991.599466 0.0129 MDMin: 196 12:26:38 -991.599381 0.0130 MDMin: 197 12:26:39 -991.599253 0.0132 MDMin: 198 12:26:40 -991.599159 0.0134 MDMin: 199 12:26:40 -991.599132 0.0134 MDMin: 200 12:26:41 -991.599081 0.0135 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.508964 Iterations: 18 Function evaluations: 36 Formation Energy: 2.8178594726833808 Migration Energy: 1.1230244871642299 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:26:50 -2360.233059 3.3684 MDMin: 1 12:26:51 -2360.932656 2.2824 MDMin: 2 12:26:52 -2361.461795 1.9041 MDMin: 3 12:26:54 -2361.561911 2.0371 MDMin: 4 12:26:55 -2361.653387 1.9785 MDMin: 5 12:26:57 -2361.721658 1.1349 MDMin: 6 12:26:58 -2361.754163 1.1825 MDMin: 7 12:26:59 -2361.770394 1.3200 MDMin: 8 12:27:00 -2361.784043 1.2547 MDMin: 9 12:27:01 -2361.795215 1.0772 MDMin: 10 12:27:02 -2361.802668 0.9025 MDMin: 11 12:27:04 -2361.808123 0.8308 MDMin: 12 12:27:04 -2361.812880 1.0375 MDMin: 13 12:27:06 -2361.816951 0.7279 MDMin: 14 12:27:07 -2361.819936 0.3903 MDMin: 15 12:27:08 -2361.821664 0.3103 MDMin: 16 12:27:10 -2361.823774 0.3727 MDMin: 17 12:27:11 -2361.825975 0.3012 MDMin: 18 12:27:12 -2361.827371 0.1960 MDMin: 19 12:27:12 -2361.828141 0.1752 MDMin: 20 12:27:13 -2361.829172 0.1944 MDMin: 21 12:27:15 -2361.830264 0.1546 MDMin: 22 12:27:16 -2361.830902 0.1138 MDMin: 23 12:27:17 -2361.831256 0.0961 MDMin: 24 12:27:18 -2361.831843 0.0837 MDMin: 25 12:27:19 -2361.832506 0.0902 MDMin: 26 12:27:20 -2361.832807 0.0761 MDMin: 27 12:27:21 -2361.832954 0.0557 MDMin: 28 12:27:22 -2361.833294 0.0485 MDMin: 29 12:27:23 -2361.833736 0.0601 MDMin: 30 12:27:24 -2361.834063 0.1196 MDMin: 31 12:27:25 -2361.834146 0.0467 MDMin: 32 12:27:26 -2361.834187 0.0472 MDMin: 33 12:27:27 -2361.834282 0.0488 MDMin: 34 12:27:28 -2361.834387 0.0512 MDMin: 35 12:27:29 -2361.834432 0.0528 MDMin: 36 12:27:30 -2361.834450 0.0534 MDMin: 37 12:27:31 -2361.834474 0.0548 MDMin: 38 12:27:32 -2361.834493 0.0568 MDMin: 39 12:27:33 -2361.834495 0.0579 MDMin: 40 12:27:35 -2361.834500 0.0583 MDMin: 41 12:27:35 -2361.834496 0.0594 MDMin: 42 12:27:37 -2361.834485 0.0609 MDMin: 43 12:27:38 -2361.834500 0.0620 MDMin: 44 12:27:39 -2361.834556 0.0623 MDMin: 45 12:27:40 -2361.834713 0.0626 MDMin: 46 12:27:40 -2361.835663 0.1274 MDMin: 47 12:27:41 -2361.840760 0.2859 MDMin: 48 12:27:43 -2361.858054 0.5369 MDMin: 49 12:27:45 -2361.909923 0.8836 MDMin: 50 12:27:46 -2362.033635 0.9367 MDMin: 51 12:27:47 -2362.134415 0.4066 MDMin: 52 12:27:49 -2362.149401 0.3210 MDMin: 53 12:27:50 -2362.159274 0.2583 MDMin: 54 12:27:51 -2362.171639 0.1727 MDMin: 55 12:27:52 -2362.179467 0.1575 MDMin: 56 12:27:53 -2362.181986 0.1493 MDMin: 57 12:27:54 -2362.184733 0.1394 MDMin: 58 12:27:55 -2362.188910 0.1182 MDMin: 59 12:27:57 -2362.190768 0.5653 MDMin: 60 12:27:58 -2362.191097 0.4144 MDMin: 61 12:28:00 -2362.190189 0.1233 MDMin: 62 12:28:00 -2362.189239 0.0893 MDMin: 63 12:28:01 -2362.188744 0.0848 MDMin: 64 12:28:03 -2362.187391 0.0733 MDMin: 65 12:28:04 -2362.185146 0.0688 MDMin: 66 12:28:05 -2362.183066 0.0609 MDMin: 67 12:28:05 -2362.182580 0.0582 MDMin: 68 12:28:06 -2362.182255 0.0566 MDMin: 69 12:28:07 -2362.181168 0.0517 MDMin: 70 12:28:08 -2362.179181 0.0443 MDMin: 71 12:28:09 -2362.176919 0.0381 MDMin: 72 12:28:10 -2362.176214 0.0362 MDMin: 73 12:28:11 -2362.175537 0.0348 MDMin: 74 12:28:12 -2362.173842 0.0317 MDMin: 75 12:28:13 -2362.171019 0.0273 MDMin: 76 12:28:14 -2362.168440 0.0320 MDMin: 77 12:28:15 -2362.167701 0.0292 MDMin: 78 12:28:15 -2362.166186 0.0299 MDMin: 79 12:28:16 -2362.163602 0.0309 MDMin: 80 12:28:17 -2362.161062 0.0316 MDMin: 81 12:28:18 -2362.160196 0.0318 MDMin: 82 12:28:19 -2362.159222 0.0320 MDMin: 83 12:28:20 -2362.157285 0.0322 MDMin: 84 12:28:20 -2362.154819 0.0324 MDMin: 85 12:28:21 -2362.153533 0.0324 MDMin: 86 12:28:22 -2362.152892 0.0325 MDMin: 87 12:28:24 -2362.151115 0.0324 MDMin: 88 12:28:24 -2362.148237 0.0322 MDMin: 89 12:28:25 -2362.144441 0.0317 MDMin: 90 12:28:26 -2362.142137 0.0313 MDMin: 91 12:28:26 -2362.141640 0.0312 MDMin: 92 12:28:27 -2362.139663 0.0308 MDMin: 93 12:28:28 -2362.138165 0.0305 MDMin: 94 12:28:29 -2362.137526 0.0304 MDMin: 95 12:28:29 -2362.136396 0.0301 MDMin: 96 12:28:30 -2362.134667 0.0296 MDMin: 97 12:28:30 -2362.133232 0.0293 MDMin: 98 12:28:31 -2362.132584 0.0291 MDMin: 99 12:28:32 -2362.131682 0.0288 MDMin: 100 12:28:32 -2362.130269 0.0284 MDMin: 101 12:28:33 -2362.128955 0.0280 MDMin: 102 12:28:34 -2362.128266 0.0278 MDMin: 103 12:28:35 -2362.127536 0.0276 MDMin: 104 12:28:35 -2362.126360 0.0272 MDMin: 105 12:28:36 -2362.125104 0.0268 MDMin: 106 12:28:36 -2362.124363 0.0266 MDMin: 107 12:28:37 -2362.123762 0.0264 MDMin: 108 12:28:38 -2362.122744 0.0266 MDMin: 109 12:28:38 -2362.121497 0.0268 MDMin: 110 12:28:39 -2362.120697 0.0269 MDMin: 111 12:28:40 -2362.120197 0.0270 MDMin: 112 12:28:41 -2362.119286 0.0270 MDMin: 113 12:28:42 -2362.118037 0.0271 MDMin: 114 12:28:42 -2362.117169 0.0271 MDMin: 115 12:28:44 -2362.116737 0.0271 MDMin: 116 12:28:44 -2362.115926 0.0270 MDMin: 117 12:28:45 -2362.114731 0.0269 MDMin: 118 12:28:46 -2362.113824 0.0268 MDMin: 119 12:28:46 -2362.113428 0.0267 MDMin: 120 12:28:47 -2362.112742 0.0265 MDMin: 121 12:28:48 -2362.111701 0.0262 MDMin: 122 12:28:48 -2362.110852 0.0259 MDMin: 123 12:28:49 -2362.110469 0.0257 MDMin: 124 12:28:50 -2362.109902 0.0255 MDMin: 125 12:28:51 -2362.109029 0.0250 MDMin: 126 12:28:52 -2362.108264 0.0246 MDMin: 127 12:28:53 -2362.107884 0.0244 MDMin: 128 12:28:53 -2362.107410 0.0241 MDMin: 129 12:28:54 -2362.106672 0.0236 MDMin: 130 12:28:56 -2362.105970 0.0231 MDMin: 131 12:28:56 -2362.105590 0.0228 MDMin: 132 12:28:57 -2362.105193 0.0225 MDMin: 133 12:28:58 -2362.104559 0.0220 MDMin: 134 12:28:59 -2362.103891 0.0214 MDMin: 135 12:29:00 -2362.103507 0.0210 MDMin: 136 12:29:01 -2362.103182 0.0207 MDMin: 137 12:29:02 -2362.102624 0.0202 MDMin: 138 12:29:03 -2362.101956 0.0195 MDMin: 139 12:29:04 -2362.101557 0.0191 MDMin: 140 12:29:05 -2362.101301 0.0189 MDMin: 141 12:29:06 -2362.100793 0.0186 MDMin: 142 12:29:06 -2362.099549 0.8712 MDMin: 143 12:29:07 -2362.106012 0.6925 MDMin: 144 12:29:08 -2362.110561 0.2495 MDMin: 145 12:29:09 -2362.111156 0.1581 MDMin: 146 12:29:09 -2362.111776 0.1943 MDMin: 147 12:29:11 -2362.111929 0.1739 MDMin: 148 12:29:12 -2362.111947 0.1709 MDMin: 149 12:29:14 -2362.111920 0.1645 MDMin: 150 12:29:15 -2362.111795 0.1527 MDMin: 151 12:29:16 -2362.111646 0.1427 MDMin: 152 12:29:17 -2362.111583 0.1384 MDMin: 153 12:29:18 -2362.111429 0.1296 MDMin: 154 12:29:19 -2362.111171 0.1155 MDMin: 155 12:29:19 -2362.110964 0.1045 MDMin: 156 12:29:20 -2362.110896 0.1009 MDMin: 157 12:29:21 -2362.110732 0.0928 MDMin: 158 12:29:22 -2362.110468 0.0801 MDMin: 159 12:29:23 -2362.110219 0.0686 MDMin: 160 12:29:24 -2362.110158 0.0658 MDMin: 161 12:29:26 -2362.110096 0.0629 MDMin: 162 12:29:27 -2362.109961 0.0569 MDMin: 163 12:29:29 -2362.108825 0.5138 MDMin: 164 12:29:30 -2362.109263 0.3967 MDMin: 165 12:29:31 -2362.107400 0.1277 MDMin: 166 12:29:32 -2362.106541 0.0628 MDMin: 167 12:29:33 -2362.104426 0.0389 MDMin: 168 12:29:34 -2362.100834 0.0432 MDMin: 169 12:29:35 -2362.098420 0.0452 MDMin: 170 12:29:36 -2362.097647 0.0457 MDMin: 171 12:29:37 -2362.094768 0.0475 MDMin: 172 12:29:37 -2362.091465 0.0490 MDMin: 173 12:29:38 -2362.090081 0.0495 MDMin: 174 12:29:39 -2362.089098 0.0498 MDMin: 175 12:29:40 -2362.086672 0.0504 MDMin: 176 12:29:41 -2362.082824 0.0510 MDMin: 177 12:29:42 -2362.078929 0.0511 MDMin: 178 12:29:43 -2362.077888 0.0511 MDMin: 179 12:29:44 -2362.077102 0.0511 MDMin: 180 12:29:45 -2362.074969 0.0509 MDMin: 181 12:29:46 -2362.071522 0.0503 MDMin: 182 12:29:48 -2362.066856 0.0492 MDMin: 183 12:29:49 -2362.062137 0.0477 MDMin: 184 12:29:50 -2362.061385 0.0475 MDMin: 185 12:29:51 -2362.060852 0.0473 MDMin: 186 12:29:52 -2362.059205 0.0467 MDMin: 187 12:29:53 -2362.056664 0.0455 MDMin: 188 12:29:54 -2362.054334 0.0445 MDMin: 189 12:29:54 -2362.053667 0.0442 MDMin: 190 12:29:55 -2362.052814 0.0438 MDMin: 191 12:29:56 -2362.051229 0.0429 MDMin: 192 12:29:57 -2362.049353 0.0420 MDMin: 193 12:29:57 -2362.048424 0.0415 MDMin: 194 12:29:58 -2362.047922 0.0412 MDMin: 195 12:29:59 -2362.046636 0.0405 MDMin: 196 12:30:00 -2362.044632 0.0393 MDMin: 197 12:30:02 -2362.042494 0.0413 MDMin: 198 12:30:03 -2362.041735 0.0480 MDMin: 199 12:30:04 -2362.041384 0.0519 MDMin: 200 12:30:06 -2362.040281 0.0667 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.503894 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8178369173056126 Migration Energy: 0.6079074391600443 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:30:15 -4619.673704 3.3676 MDMin: 1 12:30:16 -4620.372804 2.2821 MDMin: 2 12:30:18 -4620.901811 1.9040 MDMin: 3 12:30:19 -4621.001755 2.0375 MDMin: 4 12:30:21 -4621.093314 1.9783 MDMin: 5 12:30:23 -4621.161564 1.1358 MDMin: 6 12:30:25 -4621.194084 1.1828 MDMin: 7 12:30:26 -4621.210359 1.3218 MDMin: 8 12:30:27 -4621.224039 1.2543 MDMin: 9 12:30:29 -4621.235259 1.0762 MDMin: 10 12:30:30 -4621.242777 0.9013 MDMin: 11 12:30:31 -4621.248307 0.8351 MDMin: 12 12:30:32 -4621.253155 1.0387 MDMin: 13 12:30:34 -4621.257340 0.7198 MDMin: 14 12:30:35 -4621.260434 0.3856 MDMin: 15 12:30:36 -4621.262245 0.3103 MDMin: 16 12:30:37 -4621.264498 0.3730 MDMin: 17 12:30:38 -4621.266879 0.3014 MDMin: 18 12:30:39 -4621.268421 0.1961 MDMin: 19 12:30:41 -4621.269279 0.1757 MDMin: 20 12:30:42 -4621.270452 0.1934 MDMin: 21 12:30:43 -4621.271727 0.1558 MDMin: 22 12:30:44 -4621.272492 0.1151 MDMin: 23 12:30:47 -4621.272921 0.0964 MDMin: 24 12:30:48 -4621.273646 0.0842 MDMin: 25 12:30:49 -4621.274496 0.0917 MDMin: 26 12:30:50 -4621.274903 0.0768 MDMin: 27 12:30:51 -4621.275105 0.0568 MDMin: 28 12:30:53 -4621.275577 0.0490 MDMin: 29 12:30:54 -4621.276227 0.0556 MDMin: 30 12:30:56 -4621.276738 0.1008 MDMin: 31 12:30:57 -4621.276878 0.0415 MDMin: 32 12:30:59 -4621.276951 0.0419 MDMin: 33 12:31:00 -4621.277143 0.0431 MDMin: 34 12:31:01 -4621.277395 0.0451 MDMin: 35 12:31:02 -4621.277561 0.0470 MDMin: 36 12:31:03 -4621.277615 0.0476 MDMin: 37 12:31:04 -4621.277669 0.0485 MDMin: 38 12:31:05 -4621.277750 0.0501 MDMin: 39 12:31:07 -4621.277812 0.0516 MDMin: 40 12:31:08 -4621.277845 0.0523 MDMin: 41 12:31:09 -4621.277872 0.0531 MDMin: 42 12:31:11 -4621.277919 0.0545 MDMin: 43 12:31:12 -4621.277997 0.0562 MDMin: 44 12:31:14 -4621.278115 0.0570 MDMin: 45 12:31:15 -4621.278308 0.0679 MDMin: 46 12:31:16 -4621.279316 0.1354 MDMin: 47 12:31:18 -4621.285183 0.3161 MDMin: 48 12:31:19 -4621.309631 0.6472 MDMin: 49 12:31:20 -4621.385905 1.0188 MDMin: 50 12:31:21 -4621.526603 0.7517 MDMin: 51 12:31:22 -4621.589626 0.3728 MDMin: 52 12:31:23 -4621.600668 0.3119 MDMin: 53 12:31:24 -4621.616784 0.2112 MDMin: 54 12:31:26 -4621.629366 0.1487 MDMin: 55 12:31:27 -4621.632597 0.1348 MDMin: 56 12:31:28 -4621.633906 0.0934 MDMin: 57 12:31:29 -4621.637021 0.0715 MDMin: 58 12:31:31 -4621.636946 0.5415 MDMin: 59 12:31:32 -4621.637286 0.4487 MDMin: 60 12:31:33 -4621.636363 0.1158 MDMin: 61 12:31:35 -4621.635492 0.0955 MDMin: 62 12:31:36 -4621.635011 0.0909 MDMin: 63 12:31:38 -4621.633547 0.0779 MDMin: 64 12:31:40 -4621.631051 0.0695 MDMin: 65 12:31:42 -4621.628206 0.0593 MDMin: 66 12:31:44 -4621.627376 0.0544 MDMin: 67 12:31:45 -4621.627055 0.0528 MDMin: 68 12:31:46 -4621.625771 0.0473 MDMin: 69 12:31:47 -4621.624340 0.0420 MDMin: 70 12:31:49 -4621.623664 0.0401 MDMin: 71 12:31:50 -4621.622932 0.0382 MDMin: 72 12:31:51 -4621.621493 0.0347 MDMin: 73 12:31:53 -4621.619652 0.0312 MDMin: 74 12:31:54 -4621.618628 0.0295 MDMin: 75 12:31:55 -4621.617955 0.0285 MDMin: 76 12:31:56 -4621.616346 0.0277 MDMin: 77 12:31:58 -4621.613771 0.0291 MDMin: 78 12:32:00 -4621.611719 0.0300 MDMin: 79 12:32:01 -4621.611045 0.0302 MDMin: 80 12:32:02 -4621.609486 0.0307 MDMin: 81 12:32:04 -4621.606901 0.0312 MDMin: 82 12:32:05 -4621.604404 0.0316 MDMin: 83 12:32:06 -4621.603612 0.0317 MDMin: 84 12:32:08 -4621.602769 0.0317 MDMin: 85 12:32:10 -4621.600985 0.0318 MDMin: 86 12:32:11 -4621.598542 0.0317 MDMin: 87 12:32:12 -4621.597141 0.0316 MDMin: 88 12:32:13 -4621.596588 0.0315 MDMin: 89 12:32:14 -4621.594898 0.0313 MDMin: 90 12:32:15 -4621.592308 0.0309 MDMin: 91 12:32:16 -4621.590033 0.0305 MDMin: 92 12:32:18 -4621.589401 0.0304 MDMin: 93 12:32:19 -4621.588490 0.0302 MDMin: 94 12:32:20 -4621.586822 0.0298 MDMin: 95 12:32:21 -4621.584955 0.0293 MDMin: 96 12:32:22 -4621.584111 0.0291 MDMin: 97 12:32:24 -4621.583576 0.0290 MDMin: 98 12:32:25 -4621.582227 0.0286 MDMin: 99 12:32:26 -4621.580079 0.0279 MDMin: 100 12:32:27 -4621.577696 0.0272 MDMin: 101 12:32:28 -4621.576935 0.0270 MDMin: 102 12:32:30 -4621.576547 0.0269 MDMin: 103 12:32:30 -4621.575304 0.0265 MDMin: 104 12:32:31 -4621.573518 0.0259 MDMin: 105 12:32:32 -4621.572271 0.0254 MDMin: 106 12:32:33 -4621.571845 0.0253 MDMin: 107 12:32:34 -4621.570813 0.0250 MDMin: 108 12:32:35 -4621.569151 0.0243 MDMin: 109 12:32:36 -4621.567309 0.0237 MDMin: 110 12:32:37 -4621.566678 0.0235 MDMin: 111 12:32:38 -4621.566366 0.0234 MDMin: 112 12:32:39 -4621.565368 0.0230 MDMin: 113 12:32:40 -4621.563942 0.0225 MDMin: 114 12:32:41 -4621.562942 0.0221 MDMin: 115 12:32:43 -4621.562596 0.0220 MDMin: 116 12:32:44 -4621.561800 0.0217 MDMin: 117 12:32:45 -4621.560526 0.0212 MDMin: 118 12:32:46 -4621.559241 0.0207 MDMin: 119 12:32:47 -4621.558813 0.0206 MDMin: 120 12:32:47 -4621.558547 0.0205 MDMin: 121 12:32:48 -4621.557774 0.0202 MDMin: 122 12:32:50 -4621.556555 0.0197 MDMin: 123 12:32:50 -4621.555130 0.0191 MDMin: 124 12:32:51 -4621.554594 0.0189 MDMin: 125 12:32:52 -4621.554380 0.0189 MDMin: 126 12:32:53 -4621.553656 0.0186 MDMin: 127 12:32:54 -4621.552756 0.0182 MDMin: 128 12:32:55 -4621.552281 0.0180 MDMin: 129 12:32:56 -4621.551850 0.8767 MDMin: 130 12:32:56 -4621.559162 0.5901 MDMin: 131 12:32:57 -4621.564231 0.2203 MDMin: 132 12:32:57 -4621.564993 0.1183 MDMin: 133 12:32:58 -4621.565820 0.1814 MDMin: 134 12:32:58 -4621.566085 0.1197 MDMin: 135 12:32:59 -4621.566083 0.1510 MDMin: 136 12:33:00 -4621.566085 0.1382 MDMin: 137 12:33:00 -4621.566030 0.1356 MDMin: 138 12:33:01 -4621.565942 0.1284 MDMin: 139 12:33:02 -4621.565908 0.1244 MDMin: 140 12:33:02 -4621.565876 0.1209 MDMin: 141 12:33:03 -4621.565801 0.1138 MDMin: 142 12:33:04 -4621.565694 0.1040 MDMin: 143 12:33:04 -4621.565643 0.0982 MDMin: 144 12:33:05 -4621.565630 0.0955 MDMin: 145 12:33:05 -4621.565557 0.0882 MDMin: 146 12:33:06 -4621.565441 0.0768 MDMin: 147 12:33:07 -4621.565305 0.0640 MDMin: 148 12:33:07 -4621.565289 0.0605 MDMin: 149 12:33:08 -4621.564711 0.5350 MDMin: 150 12:33:09 -4621.565458 0.4293 MDMin: 151 12:33:09 -4621.563863 0.2021 MDMin: 152 12:33:10 -4621.562599 0.0477 MDMin: 153 12:33:10 -4621.560089 0.0414 MDMin: 154 12:33:11 -4621.557633 0.0597 MDMin: 155 12:33:12 -4621.556617 0.0402 MDMin: 156 12:33:12 -4621.554695 0.0420 MDMin: 157 12:33:13 -4621.551734 0.0442 MDMin: 158 12:33:14 -4621.549483 0.0596 MDMin: 159 12:33:14 -4621.548541 0.0459 MDMin: 160 12:33:15 -4621.546548 0.0467 MDMin: 161 12:33:15 -4621.543557 0.0477 MDMin: 162 12:33:16 -4621.541452 0.0606 MDMin: 163 12:33:17 -4621.540625 0.0483 MDMin: 164 12:33:17 -4621.538725 0.0485 MDMin: 165 12:33:18 -4621.535735 0.0486 MDMin: 166 12:33:19 -4621.533287 0.0486 MDMin: 167 12:33:19 -4621.532484 0.0485 MDMin: 168 12:33:20 -4621.531124 0.0484 MDMin: 169 12:33:21 -4621.528856 0.0480 MDMin: 170 12:33:22 -4621.526778 0.0476 MDMin: 171 12:33:22 -4621.525924 0.0474 MDMin: 172 12:33:23 -4621.524947 0.0472 MDMin: 173 12:33:24 -4621.523181 0.0467 MDMin: 174 12:33:24 -4621.521210 0.0460 MDMin: 175 12:33:25 -4621.520223 0.0457 MDMin: 176 12:33:26 -4621.519539 0.0454 MDMin: 177 12:33:26 -4621.518023 0.0449 MDMin: 178 12:33:27 -4621.515798 0.0439 MDMin: 179 12:33:28 -4621.514260 0.0433 MDMin: 180 12:33:28 -4621.513716 0.0430 MDMin: 181 12:33:29 -4621.512395 0.0424 MDMin: 182 12:33:29 -4621.510259 0.0413 MDMin: 183 12:33:30 -4621.508034 0.0401 MDMin: 184 12:33:30 -4621.507359 0.0398 MDMin: 185 12:33:31 -4621.506959 0.0396 MDMin: 186 12:33:32 -4621.505723 0.0389 MDMin: 187 12:33:32 -4621.503820 0.0378 MDMin: 188 12:33:33 -4621.502123 0.0368 MDMin: 189 12:33:33 -4621.501641 0.0365 MDMin: 190 12:33:34 -4621.501109 0.0362 MDMin: 191 12:33:35 -4621.499987 0.0355 MDMin: 192 12:33:36 -4621.498481 0.0346 MDMin: 193 12:33:36 -4621.497635 0.0340 MDMin: 194 12:33:37 -4621.497310 0.0338 MDMin: 195 12:33:37 -4621.496324 0.0332 MDMin: 196 12:33:38 -4621.494820 0.0322 MDMin: 197 12:33:39 -4621.493419 0.0312 MDMin: 198 12:33:40 -4621.493037 0.0310 MDMin: 199 12:33:40 -4621.492735 0.0308 MDMin: 200 12:33:41 -4621.491931 0.0302 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.486164 Iterations: 18 Function evaluations: 36 Formation Energy: 2.817832494355571 Migration Energy: 1.0652962650583504 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.1230244871642299, 2.8178594726833808] [4, 0.6079074391600443, 2.8178369173056126] [5, 1.0652962650583504, 2.817832494355571] [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: [1.1230244871642299, 0.6079074391600443] Fitting Results: (array([ 0.23201121, 24.05735835]), 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: [0.6079074391600443, 1.0652962650583504] Fitting Results: (array([ 1.54517962, -59.98541979]), 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: [1.1230244871642299, 0.6079074391600443, 1.0652962650583504] Fitting Results: (array([0.79499232, 6.7793838 ]), array([0.13846259]), 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: [2.8178594726833808, 2.8178369173056126] Fitting Results: (array([2.81782046e+00, 1.05339710e-03]), 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: [2.8178369173056126, 2.817832494355571] Fitting Results: (array([2.81782785e+00, 5.80059022e-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: [2.8178594726833808, 2.8178369173056126, 2.817832494355571] Fitting Results: (array([2.81782363e+00, 9.56085668e-04]), array([4.39212355e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.545179623377884, 0.7501873033553705] Vacancy Formation Energy: [2.817827853883394, 4.225136599256274e-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" 1.545179623377884 "source-unit" "eV" "source-std-uncert-value" 0.7501873033553705 } "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" 5.429000049829484 "source-unit" "angstrom" } "host-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "host-c" { "source-value" 5.429000049829484 "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" 2.817827853883394 "source-unit" "eV" "source-std-uncert-value" 4.225136599256274e-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" 5.429000049829484 "source-unit" "angstrom" } "host-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "host-c" { "source-value" 5.429000049829484 "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" -37.03999433877089 "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" 5.429000049829484 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429000049829484 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429000049829484 "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" ] } } ]