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 ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000 diamond [5.430949777364731] 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 12:27:58 -991.481789 2.4181 MDMin: 1 12:27:59 -992.062652 1.8353 MDMin: 2 12:28:00 -992.577545 0.7134 MDMin: 3 12:28:00 -992.687916 0.5130 MDMin: 4 12:28:01 -992.723727 0.3492 MDMin: 5 12:28:01 -992.740084 0.3828 MDMin: 6 12:28:02 -992.750633 0.4427 MDMin: 7 12:28:02 -992.756352 0.6878 MDMin: 8 12:28:03 -992.745647 0.7152 MDMin: 9 12:28:04 -992.765527 0.6362 MDMin: 10 12:28:04 -992.766925 0.4816 MDMin: 11 12:28:05 -992.767910 0.6648 MDMin: 12 12:28:06 -992.769026 0.7412 MDMin: 13 12:28:07 -992.769931 0.8210 MDMin: 14 12:28:08 -992.770502 0.9706 MDMin: 15 12:28:08 -992.771022 0.9868 MDMin: 16 12:28:09 -992.771547 0.8425 MDMin: 17 12:28:10 -992.771992 0.6502 MDMin: 18 12:28:11 -992.772312 0.5532 MDMin: 19 12:28:11 -992.772597 0.5096 MDMin: 20 12:28:11 -992.772832 0.4775 MDMin: 21 12:28:12 -992.773029 0.4486 MDMin: 22 12:28:12 -992.773234 0.4118 MDMin: 23 12:28:12 -992.773432 0.3660 MDMin: 24 12:28:14 -992.773597 0.3798 MDMin: 25 12:28:14 -992.773753 0.4287 MDMin: 26 12:28:14 -992.773925 0.5197 MDMin: 27 12:28:14 -992.774094 0.6577 MDMin: 28 12:28:15 -992.774246 0.8072 MDMin: 29 12:28:15 -992.774394 0.8977 MDMin: 30 12:28:15 -992.774547 0.8140 MDMin: 31 12:28:16 -992.774687 0.6121 MDMin: 32 12:28:17 -992.774802 0.4633 MDMin: 33 12:28:18 -992.774916 0.3522 MDMin: 34 12:28:18 -992.775048 0.2614 MDMin: 35 12:28:19 -992.775165 0.2050 MDMin: 36 12:28:20 -992.775260 0.1708 MDMin: 37 12:28:21 -992.775374 0.1374 MDMin: 38 12:28:21 -992.775506 0.1076 MDMin: 39 12:28:22 -992.775605 0.0905 MDMin: 40 12:28:23 -992.775688 0.0787 MDMin: 41 12:28:23 -992.775811 0.0641 MDMin: 42 12:28:23 -992.775946 0.0560 MDMin: 43 12:28:23 -992.776030 0.0554 MDMin: 44 12:28:24 -992.776105 0.0545 MDMin: 45 12:28:25 -992.776235 0.0522 MDMin: 46 12:28:26 -992.773801 0.7801 MDMin: 47 12:28:27 -992.772133 0.7381 MDMin: 48 12:28:28 -992.768624 0.6705 MDMin: 49 12:28:29 -992.764111 0.5138 MDMin: 50 12:28:31 -992.762139 0.4237 MDMin: 51 12:28:33 -992.761205 0.4275 MDMin: 52 12:28:33 -992.758752 0.5558 MDMin: 53 12:28:34 -992.755209 0.5668 MDMin: 54 12:28:35 -992.751209 0.8096 MDMin: 55 12:28:36 -992.747727 1.1353 MDMin: 56 12:28:36 -992.746205 1.4914 MDMin: 57 12:28:37 -992.745183 1.4715 MDMin: 58 12:28:38 -992.743468 0.7643 MDMin: 59 12:28:38 -992.741365 0.5150 MDMin: 60 12:28:38 -992.740675 0.5238 MDMin: 61 12:28:38 -992.739767 0.5269 MDMin: 62 12:28:38 -992.738594 0.5149 MDMin: 63 12:28:38 -992.737919 0.4832 MDMin: 64 12:28:38 -992.737874 0.4625 MDMin: 65 12:28:39 -992.738023 0.4391 MDMin: 66 12:28:39 -992.738760 0.3908 MDMin: 67 12:28:39 -992.740737 0.3237 MDMin: 68 12:28:39 -992.742562 0.2878 MDMin: 69 12:28:39 -992.744049 0.2659 MDMin: 70 12:28:39 -992.748187 0.2171 MDMin: 71 12:28:39 -992.757499 0.2529 MDMin: 72 12:28:40 -992.758831 0.7711 MDMin: 73 12:28:40 -992.758479 0.8635 MDMin: 74 12:28:40 -992.757659 0.9430 MDMin: 75 12:28:40 -992.756575 0.8318 MDMin: 76 12:28:41 -992.755747 1.0210 MDMin: 77 12:28:42 -992.756021 1.0958 MDMin: 78 12:28:42 -992.755768 1.1314 MDMin: 79 12:28:42 -992.755432 0.9989 MDMin: 80 12:28:43 -992.755107 0.7887 MDMin: 81 12:28:43 -992.756466 0.6857 MDMin: 82 12:28:44 -992.757166 0.5546 MDMin: 83 12:28:45 -992.758573 0.3873 MDMin: 84 12:28:45 -992.760303 0.2927 MDMin: 85 12:28:46 -992.761543 0.2570 MDMin: 86 12:28:47 -992.764584 0.1846 MDMin: 87 12:28:48 -992.771374 0.1949 MDMin: 88 12:28:48 -992.781012 0.2241 MDMin: 89 12:28:49 -992.785230 0.2248 MDMin: 90 12:28:50 -992.789283 0.2302 MDMin: 91 12:28:51 -992.797945 0.2932 MDMin: 92 12:28:52 -992.811072 0.4095 MDMin: 93 12:28:53 -992.822325 0.5251 MDMin: 94 12:28:53 -992.830434 0.5564 MDMin: 95 12:28:54 -992.837008 0.5807 MDMin: 96 12:28:55 -992.842958 0.8815 MDMin: 97 12:28:55 -992.840793 0.7588 MDMin: 98 12:28:56 -992.836829 0.9212 MDMin: 99 12:28:57 -992.833018 1.0116 MDMin: 100 12:28:58 -992.831189 1.0071 MDMin: 101 12:28:59 -992.829967 0.9650 MDMin: 102 12:29:00 -992.828032 0.8612 MDMin: 103 12:29:01 -992.825909 0.6694 MDMin: 104 12:29:01 -992.825031 0.5589 MDMin: 105 12:29:01 -992.824682 0.5075 MDMin: 106 12:29:02 -992.823672 0.5656 MDMin: 107 12:29:02 -992.821818 0.6019 MDMin: 108 12:29:03 -992.818690 0.4086 MDMin: 109 12:29:03 -992.815625 0.2845 MDMin: 110 12:29:04 -992.815085 0.1897 MDMin: 111 12:29:05 -992.812658 0.2424 MDMin: 112 12:29:06 -992.812061 0.1084 MDMin: 113 12:29:07 -992.809583 0.1437 MDMin: 114 12:29:08 -992.808881 0.0658 MDMin: 115 12:29:09 -992.806357 0.0561 MDMin: 116 12:29:09 -992.804433 0.0596 MDMin: 117 12:29:10 -992.803303 0.0620 MDMin: 118 12:29:11 -992.801205 0.0645 MDMin: 119 12:29:12 -992.798029 0.0672 MDMin: 120 12:29:13 -992.795431 0.0673 MDMin: 121 12:29:14 -992.794426 0.0681 MDMin: 122 12:29:14 -992.792132 0.0680 MDMin: 123 12:29:15 -992.788385 0.0670 MDMin: 124 12:29:16 -992.783778 0.0639 MDMin: 125 12:29:17 -992.781985 0.0653 MDMin: 126 12:29:17 -992.781293 0.0666 MDMin: 127 12:29:18 -992.778943 0.0716 MDMin: 128 12:29:19 -992.776282 0.0780 MDMin: 129 12:29:19 -992.774650 0.0831 MDMin: 130 12:29:20 -992.773458 0.0869 MDMin: 131 12:29:21 -992.771436 0.0949 MDMin: 132 12:29:21 -992.768740 0.1077 MDMin: 133 12:29:22 -992.766611 0.1205 MDMin: 134 12:29:24 -992.765468 0.1284 MDMin: 135 12:29:24 -992.763880 0.1412 MDMin: 136 12:29:25 -992.761662 0.1618 MDMin: 137 12:29:26 -992.759506 0.1861 MDMin: 138 12:29:27 -992.758077 0.2048 MDMin: 139 12:29:27 -992.756834 0.2233 MDMin: 140 12:29:28 -992.755189 0.2481 MDMin: 141 12:29:29 -992.753303 0.2774 MDMin: 142 12:29:30 -992.751693 0.3398 MDMin: 143 12:29:31 -992.750472 0.3977 MDMin: 144 12:29:32 -992.749197 0.4597 MDMin: 145 12:29:33 -992.747699 0.5228 MDMin: 146 12:29:34 -992.746239 0.5591 MDMin: 147 12:29:35 -992.745096 0.5590 MDMin: 148 12:29:36 -992.744057 0.5365 MDMin: 149 12:29:37 -992.742829 0.4827 MDMin: 150 12:29:39 -992.741572 0.4066 MDMin: 151 12:29:40 -992.740629 0.3443 MDMin: 152 12:29:41 -992.739757 0.2886 MDMin: 153 12:29:41 -992.738634 0.2214 MDMin: 154 12:29:41 -992.737491 0.1642 MDMin: 155 12:29:41 -992.736710 0.1330 MDMin: 156 12:29:42 -992.735962 0.1085 MDMin: 157 12:29:42 -992.734977 0.0964 MDMin: 158 12:29:44 -992.733987 0.1081 MDMin: 159 12:29:45 -992.733340 0.1185 MDMin: 160 12:29:45 -992.732782 0.1292 MDMin: 161 12:29:47 -992.732058 0.1454 MDMin: 162 12:29:49 -992.731325 0.1659 MDMin: 163 12:29:50 -992.730858 0.1851 MDMin: 164 12:29:50 -992.730553 0.2029 MDMin: 165 12:29:51 -992.730192 0.2266 MDMin: 166 12:29:51 -992.729862 0.2556 MDMin: 167 12:29:51 -992.729727 0.3022 MDMin: 168 12:29:52 -992.729791 0.3588 MDMin: 169 12:29:53 -992.729910 0.4245 MDMin: 170 12:29:54 -992.730157 0.4981 MDMin: 171 12:29:55 -992.730599 0.5543 MDMin: 172 12:29:56 -992.731219 0.5821 MDMin: 173 12:29:57 -992.731962 0.5874 MDMin: 174 12:29:58 -992.732971 0.5625 MDMin: 175 12:29:59 -992.734219 0.5097 MDMin: 176 12:30:00 -992.735507 0.4537 MDMin: 177 12:30:01 -992.737011 0.3903 MDMin: 178 12:30:02 -992.739085 0.3142 MDMin: 179 12:30:02 -992.741391 0.2507 MDMin: 180 12:30:03 -992.743481 0.2091 MDMin: 181 12:30:05 -992.746101 0.1704 MDMin: 182 12:30:06 -992.749675 0.1764 MDMin: 183 12:30:07 -992.753221 0.1804 MDMin: 184 12:30:07 -992.756182 0.1831 MDMin: 185 12:30:09 -992.759981 0.1852 MDMin: 186 12:30:10 -992.763124 0.7523 MDMin: 187 12:30:12 -992.762598 0.5995 MDMin: 188 12:30:12 -992.761418 0.3896 MDMin: 189 12:30:13 -992.759526 0.5680 MDMin: 190 12:30:14 -992.758271 0.7506 MDMin: 191 12:30:16 -992.757809 0.8394 MDMin: 192 12:30:17 -992.756933 0.9760 MDMin: 193 12:30:18 -992.755663 1.0886 MDMin: 194 12:30:18 -992.754361 1.0174 MDMin: 195 12:30:19 -992.753691 0.9114 MDMin: 196 12:30:19 -992.753244 0.8220 MDMin: 197 12:30:19 -992.752304 0.6200 MDMin: 198 12:30:19 -992.750841 0.3292 MDMin: 199 12:30:19 -992.749892 0.2104 MDMin: 200 12:30:19 -992.749636 0.1944 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 994.332774 Iterations: 15 Function evaluations: 30 Formation Energy: 4.639999999911538 Migration Energy: -1.372774230606069 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:30:22 -2364.921789 2.4181 MDMin: 1 12:30:22 -2365.502652 1.8353 MDMin: 2 12:30:23 -2366.017545 0.7134 MDMin: 3 12:30:23 -2366.127916 0.5130 MDMin: 4 12:30:24 -2366.163735 0.3492 MDMin: 5 12:30:25 -2366.180180 0.3828 MDMin: 6 12:30:26 -2366.191062 0.4425 MDMin: 7 12:30:27 -2366.197573 0.6861 MDMin: 8 12:30:28 -2366.186051 0.7177 MDMin: 9 12:30:29 -2366.207636 0.6307 MDMin: 10 12:30:30 -2366.209351 0.4860 MDMin: 11 12:30:31 -2366.210698 0.6738 MDMin: 12 12:30:33 -2366.212017 0.7315 MDMin: 13 12:30:33 -2366.213059 0.8282 MDMin: 14 12:30:34 -2366.213797 0.9776 MDMin: 15 12:30:35 -2366.214482 0.9902 MDMin: 16 12:30:37 -2366.215132 0.8417 MDMin: 17 12:30:38 -2366.215669 0.6458 MDMin: 18 12:30:40 -2366.216076 0.5413 MDMin: 19 12:30:41 -2366.216443 0.4945 MDMin: 20 12:30:42 -2366.216744 0.4598 MDMin: 21 12:30:43 -2366.217001 0.4285 MDMin: 22 12:30:44 -2366.217268 0.3888 MDMin: 23 12:30:46 -2366.217526 0.3694 MDMin: 24 12:30:48 -2366.217739 0.4062 MDMin: 25 12:30:49 -2366.217941 0.4700 MDMin: 26 12:30:50 -2366.218160 0.5835 MDMin: 27 12:30:51 -2366.218375 0.7431 MDMin: 28 12:30:52 -2366.218568 0.8855 MDMin: 29 12:30:53 -2366.218754 0.9017 MDMin: 30 12:30:54 -2366.218936 0.7299 MDMin: 31 12:30:55 -2366.219095 0.5334 MDMin: 32 12:30:56 -2366.219231 0.4052 MDMin: 33 12:30:57 -2366.219377 0.3054 MDMin: 34 12:30:58 -2366.219531 0.2311 MDMin: 35 12:30:59 -2366.219660 0.1864 MDMin: 36 12:31:01 -2366.219777 0.1545 MDMin: 37 12:31:01 -2366.219919 0.1230 MDMin: 38 12:31:02 -2366.220063 0.0986 MDMin: 39 12:31:03 -2366.220170 0.0843 MDMin: 40 12:31:05 -2366.220279 0.0721 MDMin: 41 12:31:07 -2366.220421 0.0654 MDMin: 42 12:31:08 -2366.220555 0.0645 MDMin: 43 12:31:09 -2366.220647 0.0632 MDMin: 44 12:31:10 -2366.220753 0.0612 MDMin: 45 12:31:10 -2366.219299 0.7825 MDMin: 46 12:31:11 -2366.217746 0.7391 MDMin: 47 12:31:12 -2366.214515 0.6723 MDMin: 48 12:31:13 -2366.210279 0.5068 MDMin: 49 12:31:15 -2366.208155 0.4675 MDMin: 50 12:31:17 -2366.207304 0.4931 MDMin: 51 12:31:18 -2366.205068 0.5546 MDMin: 52 12:31:19 -2366.201733 0.5487 MDMin: 53 12:31:22 -2366.197818 0.8384 MDMin: 54 12:31:23 -2366.194114 1.3618 MDMin: 55 12:31:24 -2366.192139 1.4076 MDMin: 56 12:31:25 -2366.191186 1.1219 MDMin: 57 12:31:25 -2366.189485 0.5467 MDMin: 58 12:31:25 -2366.187179 0.5338 MDMin: 59 12:31:27 -2366.186148 0.5170 MDMin: 60 12:31:27 -2366.185523 0.5149 MDMin: 61 12:31:28 -2366.184193 0.5114 MDMin: 62 12:31:29 -2366.182560 0.4250 MDMin: 63 12:31:31 -2366.181837 0.3032 MDMin: 64 12:31:31 -2366.181909 0.2863 MDMin: 65 12:31:32 -2366.182386 0.2477 MDMin: 66 12:31:33 -2366.184395 0.1878 MDMin: 67 12:31:34 -2366.188830 0.1973 MDMin: 68 12:31:35 -2366.190780 0.2074 MDMin: 69 12:31:36 -2366.193403 0.2194 MDMin: 70 12:31:37 -2366.199819 0.2435 MDMin: 71 12:31:37 -2366.201977 0.8407 MDMin: 72 12:31:39 -2366.201777 0.9168 MDMin: 73 12:31:40 -2366.201101 0.8775 MDMin: 74 12:31:40 -2366.200003 0.7983 MDMin: 75 12:31:41 -2366.200645 0.9155 MDMin: 76 12:31:42 -2366.200729 1.0270 MDMin: 77 12:31:44 -2366.200869 1.1396 MDMin: 78 12:31:45 -2366.201375 1.0879 MDMin: 79 12:31:46 -2366.202222 0.9353 MDMin: 80 12:31:47 -2366.203238 0.8832 MDMin: 81 12:31:48 -2366.204739 0.7088 MDMin: 82 12:31:50 -2366.207481 0.4688 MDMin: 83 12:31:50 -2366.209979 0.3734 MDMin: 84 12:31:51 -2366.211661 0.3300 MDMin: 85 12:31:52 -2366.216340 0.2363 MDMin: 86 12:31:53 -2366.226667 0.2213 MDMin: 87 12:31:54 -2366.240514 0.2397 MDMin: 88 12:31:55 -2366.244273 0.2423 MDMin: 89 12:31:56 -2366.252139 0.2458 MDMin: 90 12:31:57 -2366.266064 0.2450 MDMin: 91 12:31:59 -2366.281915 0.2359 MDMin: 92 12:31:59 -2366.289103 0.2289 MDMin: 93 12:32:00 -2366.293294 0.7733 MDMin: 94 12:32:00 -2366.291442 0.7645 MDMin: 95 12:32:00 -2366.287530 0.9201 MDMin: 96 12:32:01 -2366.282686 1.0160 MDMin: 97 12:32:02 -2366.278067 0.8747 MDMin: 98 12:32:03 -2366.276106 0.7342 MDMin: 99 12:32:04 -2366.275800 0.6817 MDMin: 100 12:32:04 -2366.274500 0.4920 MDMin: 101 12:32:05 -2366.273873 0.4094 MDMin: 102 12:32:06 -2366.273504 0.3839 MDMin: 103 12:32:07 -2366.272647 0.3701 MDMin: 104 12:32:08 -2366.271116 0.4065 MDMin: 105 12:32:09 -2366.269619 0.4714 MDMin: 106 12:32:10 -2366.268960 0.4938 MDMin: 107 12:32:11 -2366.267675 0.5235 MDMin: 108 12:32:11 -2366.265448 0.5271 MDMin: 109 12:32:12 -2366.263099 0.4683 MDMin: 110 12:32:14 -2366.262118 0.4347 MDMin: 111 12:32:15 -2366.260722 0.3815 MDMin: 112 12:32:16 -2366.258329 0.2850 MDMin: 113 12:32:17 -2366.255794 0.1994 MDMin: 114 12:32:18 -2366.254687 0.1731 MDMin: 115 12:32:18 -2366.253120 0.1406 MDMin: 116 12:32:19 -2366.250540 0.0972 MDMin: 117 12:32:20 -2366.247928 0.0679 MDMin: 118 12:32:21 -2366.246745 0.0655 MDMin: 119 12:32:22 -2366.245153 0.0668 MDMin: 120 12:32:23 -2366.242592 0.0683 MDMin: 121 12:32:24 -2366.239979 0.0691 MDMin: 122 12:32:25 -2366.238710 0.0693 MDMin: 123 12:32:26 -2366.237258 0.0694 MDMin: 124 12:32:26 -2366.234889 0.0691 MDMin: 125 12:32:27 -2366.232253 0.0685 MDMin: 126 12:32:27 -2366.230814 0.0682 MDMin: 127 12:32:28 -2366.229636 0.0679 MDMin: 128 12:32:30 -2366.227504 0.0671 MDMin: 129 12:32:31 -2366.224652 0.0658 MDMin: 130 12:32:32 -2366.222746 0.0676 MDMin: 131 12:32:33 -2366.221853 0.0697 MDMin: 132 12:32:34 -2366.219831 0.0753 MDMin: 133 12:32:35 -2366.216649 0.0863 MDMin: 134 12:32:36 -2366.213161 0.1021 MDMin: 135 12:32:38 -2366.211911 0.1095 MDMin: 136 12:32:40 -2366.211279 0.1138 MDMin: 137 12:32:41 -2366.209385 0.1279 MDMin: 138 12:32:42 -2366.206602 0.1534 MDMin: 139 12:32:42 -2366.203776 0.1865 MDMin: 140 12:32:43 -2366.202451 0.2066 MDMin: 141 12:32:44 -2366.201707 0.2200 MDMin: 142 12:32:45 -2366.200112 0.2472 MDMin: 143 12:32:47 -2366.197831 0.2928 MDMin: 144 12:32:48 -2366.195468 0.4050 MDMin: 145 12:32:49 -2366.194430 0.4652 MDMin: 146 12:32:50 -2366.193982 0.5014 MDMin: 147 12:32:51 -2366.192620 0.5596 MDMin: 148 12:32:52 -2366.190592 0.5897 MDMin: 149 12:32:53 -2366.188859 0.5498 MDMin: 150 12:32:54 -2366.189153 0.5214 MDMin: 151 12:32:56 -2366.188014 0.4509 MDMin: 152 12:32:57 -2366.186126 0.3165 MDMin: 153 12:32:57 -2366.184682 0.2339 MDMin: 154 12:32:58 -2366.184868 0.2116 MDMin: 155 12:33:00 -2366.183579 0.1767 MDMin: 156 12:33:01 -2366.181650 0.2275 MDMin: 157 12:33:02 -2366.179657 0.2806 MDMin: 158 12:33:04 -2366.179807 0.2984 MDMin: 159 12:33:04 -2366.179369 0.3174 MDMin: 160 12:33:05 -2366.178428 0.3548 MDMin: 161 12:33:06 -2366.177201 0.3938 MDMin: 162 12:33:07 -2366.176433 0.4048 MDMin: 163 12:33:08 -2366.176601 0.4051 MDMin: 164 12:33:09 -2366.176107 0.3960 MDMin: 165 12:33:10 -2366.175487 0.3516 MDMin: 166 12:33:10 -2366.175016 0.2891 MDMin: 167 12:33:12 -2366.175437 0.2706 MDMin: 168 12:33:13 -2366.175534 0.2369 MDMin: 169 12:33:14 -2366.175961 0.1807 MDMin: 170 12:33:15 -2366.176748 0.1376 MDMin: 171 12:33:16 -2366.177362 0.1257 MDMin: 172 12:33:17 -2366.178147 0.1234 MDMin: 173 12:33:18 -2366.179837 0.1341 MDMin: 174 12:33:19 -2366.182204 0.1442 MDMin: 175 12:33:20 -2366.183710 0.1504 MDMin: 176 12:33:21 -2366.185125 0.1549 MDMin: 177 12:33:21 -2366.188168 0.1633 MDMin: 178 12:33:22 -2366.192486 0.7421 MDMin: 179 12:33:23 -2366.191751 0.6229 MDMin: 180 12:33:23 -2366.190232 0.2759 MDMin: 181 12:33:24 -2366.187767 0.4015 MDMin: 182 12:33:25 -2366.186466 0.5189 MDMin: 183 12:33:26 -2366.186030 0.5727 MDMin: 184 12:33:26 -2366.184722 0.7417 MDMin: 185 12:33:27 -2366.183086 0.9706 MDMin: 186 12:33:28 -2366.181713 1.1114 MDMin: 187 12:33:29 -2366.180900 1.1229 MDMin: 188 12:33:30 -2366.180147 1.0620 MDMin: 189 12:33:31 -2366.179163 0.8927 MDMin: 190 12:33:32 -2366.178197 0.6687 MDMin: 191 12:33:33 -2366.177658 0.5465 MDMin: 192 12:33:34 -2366.177153 0.4371 MDMin: 193 12:33:35 -2366.176487 0.2996 MDMin: 194 12:33:36 -2366.175971 0.1967 MDMin: 195 12:33:36 -2366.175799 0.1565 MDMin: 196 12:33:37 -2366.175720 0.1203 MDMin: 197 12:33:38 -2366.175854 0.1134 MDMin: 198 12:33:39 -2366.176457 0.1252 MDMin: 199 12:33:40 -2366.177200 0.1358 MDMin: 200 12:33:41 -2366.178110 0.1459 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2367.191989 Iterations: 17 Function evaluations: 34 Formation Energy: 4.639999999910742 Migration Energy: -0.7919894991673573 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:33:42 -4629.241789 2.4181 MDMin: 1 12:33:44 -4629.822652 1.8353 MDMin: 2 12:33:45 -4630.337545 0.7134 MDMin: 3 12:33:46 -4630.447916 0.5130 MDMin: 4 12:33:47 -4630.483735 0.3492 MDMin: 5 12:33:48 -4630.500180 0.3828 MDMin: 6 12:33:49 -4630.511062 0.4425 MDMin: 7 12:33:51 -4630.517596 0.6860 MDMin: 8 12:33:52 -4630.506116 0.7178 MDMin: 9 12:33:53 -4630.527736 0.6302 MDMin: 10 12:33:54 -4630.529505 0.4859 MDMin: 11 12:33:56 -4630.530922 0.6735 MDMin: 12 12:33:57 -4630.532302 0.7312 MDMin: 13 12:33:58 -4630.533390 0.8279 MDMin: 14 12:33:59 -4630.534185 0.9778 MDMin: 15 12:34:01 -4630.534933 0.9913 MDMin: 16 12:34:02 -4630.535632 0.8432 MDMin: 17 12:34:03 -4630.536211 0.6466 MDMin: 18 12:34:05 -4630.536662 0.5397 MDMin: 19 12:34:06 -4630.537073 0.4928 MDMin: 20 12:34:07 -4630.537413 0.4581 MDMin: 21 12:34:07 -4630.537705 0.4267 MDMin: 22 12:34:08 -4630.538011 0.3873 MDMin: 23 12:34:09 -4630.538306 0.3697 MDMin: 24 12:34:10 -4630.538552 0.4068 MDMin: 25 12:34:11 -4630.538785 0.4714 MDMin: 26 12:34:12 -4630.539038 0.5859 MDMin: 27 12:34:13 -4630.539287 0.7467 MDMin: 28 12:34:14 -4630.539510 0.8887 MDMin: 29 12:34:15 -4630.539725 0.9000 MDMin: 30 12:34:17 -4630.539935 0.7230 MDMin: 31 12:34:17 -4630.540117 0.5271 MDMin: 32 12:34:19 -4630.540274 0.4001 MDMin: 33 12:34:20 -4630.540442 0.3012 MDMin: 34 12:34:22 -4630.540618 0.2280 MDMin: 35 12:34:22 -4630.540763 0.1840 MDMin: 36 12:34:23 -4630.540896 0.1522 MDMin: 37 12:34:24 -4630.541058 0.1211 MDMin: 38 12:34:24 -4630.541219 0.0970 MDMin: 39 12:34:25 -4630.541339 0.0829 MDMin: 40 12:34:25 -4630.541462 0.0708 MDMin: 41 12:34:26 -4630.541620 0.0671 MDMin: 42 12:34:26 -4630.541767 0.0661 MDMin: 43 12:34:27 -4630.541870 0.0646 MDMin: 44 12:34:28 -4630.541988 0.0625 MDMin: 45 12:34:28 -4630.540620 0.7829 MDMin: 46 12:34:29 -4630.539106 0.7398 MDMin: 47 12:34:29 -4630.535971 0.6734 MDMin: 48 12:34:29 -4630.531902 0.5098 MDMin: 49 12:34:30 -4630.529869 0.4684 MDMin: 50 12:34:30 -4630.529043 0.4921 MDMin: 51 12:34:31 -4630.526919 0.5474 MDMin: 52 12:34:31 -4630.523737 0.5962 MDMin: 53 12:34:32 -4630.519961 0.8346 MDMin: 54 12:34:33 -4630.516153 1.3936 MDMin: 55 12:34:34 -4630.513712 1.2038 MDMin: 56 12:34:35 -4630.512736 0.8379 MDMin: 57 12:34:36 -4630.511399 0.5575 MDMin: 58 12:34:36 -4630.509452 0.5348 MDMin: 59 12:34:37 -4630.508063 0.5534 MDMin: 60 12:34:38 -4630.507396 0.5549 MDMin: 61 12:34:39 -4630.506242 0.5225 MDMin: 62 12:34:39 -4630.504867 0.4229 MDMin: 63 12:34:40 -4630.504265 0.3466 MDMin: 64 12:34:41 -4630.504112 0.3209 MDMin: 65 12:34:42 -4630.503876 0.2526 MDMin: 66 12:34:43 -4630.504433 0.1926 MDMin: 67 12:34:44 -4630.505339 0.1680 MDMin: 68 12:34:45 -4630.505854 0.1584 MDMin: 69 12:34:45 -4630.508095 0.1762 MDMin: 70 12:34:46 -4630.512407 0.2024 MDMin: 71 12:34:47 -4630.515741 0.2175 MDMin: 72 12:34:48 -4630.518018 0.2264 MDMin: 73 12:34:48 -4630.523737 0.8774 MDMin: 74 12:34:50 -4630.523299 0.9145 MDMin: 75 12:34:50 -4630.522461 0.7721 MDMin: 76 12:34:51 -4630.521544 0.8166 MDMin: 77 12:34:51 -4630.520678 1.0868 MDMin: 78 12:34:52 -4630.521538 1.1473 MDMin: 79 12:34:52 -4630.522193 1.1446 MDMin: 80 12:34:53 -4630.523227 1.0290 MDMin: 81 12:34:53 -4630.525362 0.8339 MDMin: 82 12:34:54 -4630.527815 0.5825 MDMin: 83 12:34:54 -4630.529572 0.5193 MDMin: 84 12:34:55 -4630.534006 0.3716 MDMin: 85 12:34:56 -4630.544871 0.2366 MDMin: 86 12:34:56 -4630.562906 0.2974 MDMin: 87 12:34:56 -4630.568753 0.2761 MDMin: 88 12:34:56 -4630.577563 0.2818 MDMin: 89 12:34:56 -4630.590751 0.2856 MDMin: 90 12:34:56 -4630.604355 0.2828 MDMin: 91 12:34:57 -4630.613817 0.2788 MDMin: 92 12:34:57 -4630.619747 0.7265 MDMin: 93 12:34:57 -4630.617949 0.8058 MDMin: 94 12:34:57 -4630.614272 0.9561 MDMin: 95 12:34:57 -4630.609987 1.0288 MDMin: 96 12:34:57 -4630.607234 0.9328 MDMin: 97 12:34:58 -4630.606183 0.8796 MDMin: 98 12:34:58 -4630.604619 0.8616 MDMin: 99 12:34:59 -4630.602602 0.6983 MDMin: 100 12:34:59 -4630.601437 0.4979 MDMin: 101 12:35:00 -4630.601105 0.4325 MDMin: 102 12:35:00 -4630.600275 0.4333 MDMin: 103 12:35:01 -4630.598762 0.3873 MDMin: 104 12:35:02 -4630.596840 0.4423 MDMin: 105 12:35:02 -4630.596099 0.4527 MDMin: 106 12:35:02 -4630.595545 0.4564 MDMin: 107 12:35:03 -4630.594016 0.4505 MDMin: 108 12:35:04 -4630.591188 0.3881 MDMin: 109 12:35:04 -4630.586598 0.2234 MDMin: 110 12:35:04 -4630.581420 0.1059 MDMin: 111 12:35:05 -4630.580639 0.0978 MDMin: 112 12:35:06 -4630.577613 0.0736 MDMin: 113 12:35:06 -4630.575418 0.0671 MDMin: 114 12:35:06 -4630.574537 0.0658 MDMin: 115 12:35:07 -4630.572261 0.0621 MDMin: 116 12:35:07 -4630.568501 0.0621 MDMin: 117 12:35:08 -4630.563203 0.0598 MDMin: 118 12:35:09 -4630.558283 0.0785 MDMin: 119 12:35:09 -4630.557485 0.0639 MDMin: 120 12:35:10 -4630.554679 0.0710 MDMin: 121 12:35:10 -4630.552093 0.0755 MDMin: 122 12:35:11 -4630.551011 0.0804 MDMin: 123 12:35:12 -4630.549483 0.0858 MDMin: 124 12:35:13 -4630.547097 0.0961 MDMin: 125 12:35:13 -4630.544691 0.1086 MDMin: 126 12:35:14 -4630.543441 0.1169 MDMin: 127 12:35:15 -4630.542254 0.1258 MDMin: 128 12:35:15 -4630.540328 0.1423 MDMin: 129 12:35:16 -4630.538010 0.1662 MDMin: 130 12:35:17 -4630.536345 0.1874 MDMin: 131 12:35:18 -4630.535267 0.2032 MDMin: 132 12:35:19 -4630.533756 0.2270 MDMin: 133 12:35:20 -4630.531787 0.2592 MDMin: 134 12:35:21 -4630.529977 0.3042 MDMin: 135 12:35:21 -4630.528717 0.3648 MDMin: 136 12:35:22 -4630.527515 0.4277 MDMin: 137 12:35:22 -4630.526004 0.5070 MDMin: 138 12:35:23 -4630.524386 0.5740 MDMin: 139 12:35:24 -4630.523074 0.5983 MDMin: 140 12:35:24 -4630.522003 0.5917 MDMin: 141 12:35:25 -4630.520765 0.5546 MDMin: 142 12:35:25 -4630.519376 0.4793 MDMin: 143 12:35:26 -4630.518247 0.4052 MDMin: 144 12:35:26 -4630.517350 0.3457 MDMin: 145 12:35:27 -4630.516183 0.2718 MDMin: 146 12:35:27 -4630.514836 0.1976 MDMin: 147 12:35:28 -4630.513869 0.1571 MDMin: 148 12:35:30 -4630.513087 0.1305 MDMin: 149 12:35:31 -4630.511941 0.0980 MDMin: 150 12:35:31 -4630.510598 0.0766 MDMin: 151 12:35:32 -4630.509700 0.0809 MDMin: 152 12:35:33 -4630.509055 0.0843 MDMin: 153 12:35:33 -4630.508034 0.0902 MDMin: 154 12:35:34 -4630.506762 0.0989 MDMin: 155 12:35:36 -4630.505889 0.1090 MDMin: 156 12:35:36 -4630.505390 0.1181 MDMin: 157 12:35:37 -4630.504551 0.1347 MDMin: 158 12:35:38 -4630.503448 0.1608 MDMin: 159 12:35:39 -4630.502618 0.1856 MDMin: 160 12:35:40 -4630.502228 0.2027 MDMin: 161 12:35:40 -4630.501608 0.2278 MDMin: 162 12:35:41 -4630.500770 0.2654 MDMin: 163 12:35:41 -4630.500057 0.3019 MDMin: 164 12:35:42 -4630.499738 0.3266 MDMin: 165 12:35:42 -4630.499342 0.3524 MDMin: 166 12:35:42 -4630.498789 0.3833 MDMin: 167 12:35:43 -4630.498280 0.4055 MDMin: 168 12:35:43 -4630.498084 0.4132 MDMin: 169 12:35:44 -4630.497917 0.4131 MDMin: 170 12:35:44 -4630.497657 0.4011 MDMin: 171 12:35:45 -4630.497451 0.3734 MDMin: 172 12:35:45 -4630.497481 0.3459 MDMin: 173 12:35:45 -4630.497554 0.3186 MDMin: 174 12:35:45 -4630.497659 0.2768 MDMin: 175 12:35:45 -4630.497915 0.2301 MDMin: 176 12:35:46 -4630.498291 0.2006 MDMin: 177 12:35:46 -4630.498694 0.1779 MDMin: 178 12:35:47 -4630.499380 0.1468 MDMin: 179 12:35:47 -4630.500423 0.1167 MDMin: 180 12:35:47 -4630.501381 0.1215 MDMin: 181 12:35:48 -4630.502261 0.1264 MDMin: 182 12:35:48 -4630.503821 0.1330 MDMin: 183 12:35:48 -4630.504195 0.7202 MDMin: 184 12:35:49 -4630.503409 0.6762 MDMin: 185 12:35:49 -4630.501814 0.3404 MDMin: 186 12:35:49 -4630.499205 0.2964 MDMin: 187 12:35:49 -4630.498020 0.3025 MDMin: 188 12:35:49 -4630.497519 0.3340 MDMin: 189 12:35:50 -4630.496318 0.4268 MDMin: 190 12:35:50 -4630.494629 0.6164 MDMin: 191 12:35:50 -4630.492987 0.9002 MDMin: 192 12:35:50 -4630.492117 1.0802 MDMin: 193 12:35:50 -4630.491791 1.1323 MDMin: 194 12:35:50 -4630.491434 1.1146 MDMin: 195 12:35:51 -4630.491177 0.9369 MDMin: 196 12:35:51 -4630.491319 0.6872 MDMin: 197 12:35:51 -4630.491583 0.5876 MDMin: 198 12:35:52 -4630.492191 0.4526 MDMin: 199 12:35:53 -4630.493730 0.4792 MDMin: 200 12:35:53 -4630.496110 0.5001 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4631.831912 Iterations: 18 Function evaluations: 36 Formation Energy: 4.639999999913016 Migration Energy: -1.111912254876188 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.372774230606069, 4.639999999911538] [4, -0.7919894991673573, 4.639999999910742] [5, -1.111912254876188, 4.639999999913016] [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: [-1.372774230606069, -0.7919894991673573] Fitting Results: (array([ -0.36817361, -27.12421665]), 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: [-0.7919894991673573, -1.111912254876188] Fitting Results: (array([-1.44756892, 41.95708272]), 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: [-1.372774230606069, -0.7919894991673573, -1.111912254876188] Fitting Results: (array([ -0.83093159, -12.92210484]), array([0.09355191]), 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: [4.639999999911538, 4.639999999910742] Fitting Results: (array([4.64000000e+00, 3.71330164e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.639999999910742, 4.639999999913016] Fitting Results: (array([ 4.64000000e+00, -2.98327893e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.639999999911538, 4.639999999910742, 4.639999999913016] Fitting Results: (array([ 4.64000000e+00, -3.17960203e-11]), array([2.20446063e-24]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.4475689166034849, 0.616637322421358] Vacancy Formation Energy: [4.639999999915399, 2.9896085607106215e-12] 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" -1.4475689166034849 "source-unit" "eV" "source-std-uncert-value" 0.616637322421358 } "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" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" 4.639999999915399 "source-unit" "eV" "source-std-uncert-value" 2.9896085607106215e-12 } "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" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" -37.11999999929182 "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" 5.430949777364731 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949777364731 "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" ] } } ]