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 Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 diamond [5.428877472877502] 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 -986.378948 7.7433 MDMin: 1 12:23:37 -988.508364 7.8240 MDMin: 2 12:23:37 -989.957130 3.7991 MDMin: 3 12:23:37 -990.144491 3.2318 MDMin: 4 12:23:37 -990.247047 2.4588 MDMin: 5 12:23:37 -990.311705 1.5395 MDMin: 6 12:23:37 -990.423938 1.1111 MDMin: 7 12:23:38 -990.588575 1.4094 MDMin: 8 12:23:38 -990.926323 1.1755 MDMin: 9 12:23:39 -991.037858 0.6869 MDMin: 10 12:23:39 -991.058009 0.9591 MDMin: 11 12:23:40 -991.062321 1.5845 MDMin: 12 12:23:40 -991.062027 1.0937 MDMin: 13 12:23:41 -991.062355 0.8034 MDMin: 14 12:23:41 -990.962331 1.3815 MDMin: 15 12:23:41 -991.059711 1.9473 MDMin: 16 12:23:42 -990.863916 1.8920 MDMin: 17 12:23:42 -991.056445 1.2336 MDMin: 18 12:23:43 -991.053827 2.1384 MDMin: 19 12:23:43 -991.053408 0.7605 MDMin: 20 12:23:44 -991.052064 0.1661 MDMin: 21 12:23:44 -991.048544 0.5473 MDMin: 22 12:23:45 -991.044755 1.5476 MDMin: 23 12:23:45 -991.042508 0.8729 MDMin: 24 12:23:46 -991.040940 0.5158 MDMin: 25 12:23:46 -991.034427 2.2161 MDMin: 26 12:23:47 -991.032125 0.8990 MDMin: 27 12:23:47 -991.030457 0.6854 MDMin: 28 12:23:47 -991.023860 2.5491 MDMin: 29 12:23:47 -991.021729 0.8426 MDMin: 30 12:23:48 -991.019850 0.3657 MDMin: 31 12:23:48 -991.011436 1.8137 MDMin: 32 12:23:48 -991.008662 0.8815 MDMin: 33 12:23:49 -991.006692 0.6731 MDMin: 34 12:23:49 -990.999397 2.5302 MDMin: 35 12:23:50 -990.997100 0.8311 MDMin: 36 12:23:50 -990.995051 0.3307 MDMin: 37 12:23:50 -990.985555 1.7492 MDMin: 38 12:23:51 -990.982696 0.8629 MDMin: 39 12:23:51 -990.980599 0.5922 MDMin: 40 12:23:52 -990.972693 2.3985 MDMin: 41 12:23:53 -990.970244 0.8424 MDMin: 42 12:23:54 -990.968151 0.4255 MDMin: 43 12:23:54 -990.959077 2.0609 MDMin: 44 12:23:55 -990.956408 0.8597 MDMin: 45 12:23:55 -990.954303 0.5570 MDMin: 46 12:23:56 -990.946099 2.3381 MDMin: 47 12:23:56 -990.943638 0.8425 MDMin: 48 12:23:57 -990.941536 0.4203 MDMin: 49 12:23:57 -990.932322 2.0622 MDMin: 50 12:23:58 -990.929702 0.8552 MDMin: 51 12:23:58 -990.927610 0.5136 MDMin: 52 12:23:59 -990.919174 2.2581 MDMin: 53 12:23:59 -990.916714 0.8452 MDMin: 54 12:24:00 -990.914644 0.4304 MDMin: 55 12:24:00 -990.905589 2.0919 MDMin: 56 12:24:01 -990.903059 0.8516 MDMin: 57 12:24:01 -990.901009 0.4753 MDMin: 58 12:24:02 -990.892420 2.1852 MDMin: 59 12:24:02 -990.889987 0.8468 MDMin: 60 12:24:03 -990.887967 0.4326 MDMin: 61 12:24:03 -990.879089 2.0999 MDMin: 62 12:24:04 -990.876645 0.8490 MDMin: 63 12:24:04 -990.874649 0.4460 MDMin: 64 12:24:05 -990.865992 2.1280 MDMin: 65 12:24:05 -990.863605 0.8470 MDMin: 66 12:24:06 -990.861639 0.4261 MDMin: 67 12:24:06 -990.852893 2.0880 MDMin: 68 12:24:06 -990.850523 0.8472 MDMin: 69 12:24:07 -990.848584 0.4250 MDMin: 70 12:24:08 -990.839928 2.0862 MDMin: 71 12:24:08 -990.837596 0.8461 MDMin: 72 12:24:09 -990.835684 0.4144 MDMin: 73 12:24:09 -990.827022 2.0649 MDMin: 74 12:24:09 -990.824714 0.8456 MDMin: 75 12:24:10 -990.822828 0.4086 MDMin: 76 12:24:10 -990.814203 2.0532 MDMin: 77 12:24:11 -990.811923 0.8447 MDMin: 78 12:24:12 -990.810062 0.4009 MDMin: 79 12:24:12 -990.801452 2.0374 MDMin: 80 12:24:13 -990.799197 0.8440 MDMin: 81 12:24:13 -990.797360 0.3941 MDMin: 82 12:24:14 -990.788770 2.0234 MDMin: 83 12:24:14 -990.786541 0.8431 MDMin: 84 12:24:14 -990.784727 0.3871 MDMin: 85 12:24:14 -990.776155 2.0087 MDMin: 86 12:24:15 -990.773951 0.8423 MDMin: 87 12:24:15 -990.772161 0.3802 MDMin: 88 12:24:16 -990.763610 1.9941 MDMin: 89 12:24:17 -990.761431 0.8414 MDMin: 90 12:24:17 -990.759666 0.3734 MDMin: 91 12:24:18 -990.751138 1.9793 MDMin: 92 12:24:18 -990.748986 0.8405 MDMin: 93 12:24:19 -990.747247 0.3666 MDMin: 94 12:24:20 -990.738745 1.9642 MDMin: 95 12:24:20 -990.736622 0.8395 MDMin: 96 12:24:20 -990.734909 0.3599 MDMin: 97 12:24:21 -990.726438 1.9489 MDMin: 98 12:24:21 -990.724343 0.8386 MDMin: 99 12:24:21 -990.722657 0.3530 MDMin: 100 12:24:22 -990.714218 1.9332 MDMin: 101 12:24:23 -990.712153 0.8375 MDMin: 102 12:24:23 -990.710494 0.3462 MDMin: 103 12:24:24 -990.702087 1.9171 MDMin: 104 12:24:25 -990.700051 0.8365 MDMin: 105 12:24:25 -990.698420 0.3392 MDMin: 106 12:24:26 -990.690041 1.9006 MDMin: 107 12:24:26 -990.688034 0.8354 MDMin: 108 12:24:27 -990.686430 0.3322 MDMin: 109 12:24:28 -990.678076 1.8835 MDMin: 110 12:24:28 -990.676096 0.8342 MDMin: 111 12:24:29 -990.674518 0.3250 MDMin: 112 12:24:30 -990.666182 1.8660 MDMin: 113 12:24:31 -990.664230 0.8329 MDMin: 114 12:24:31 -990.662676 0.3178 MDMin: 115 12:24:32 -990.654355 1.8479 MDMin: 116 12:24:33 -990.652428 0.8316 MDMin: 117 12:24:34 -990.650900 0.3104 MDMin: 118 12:24:34 -990.642588 1.8292 MDMin: 119 12:24:35 -990.640687 0.8302 MDMin: 120 12:24:36 -990.639184 0.3029 MDMin: 121 12:24:36 -990.630879 1.8098 MDMin: 122 12:24:37 -990.629005 0.8287 MDMin: 123 12:24:37 -990.627527 0.2953 MDMin: 124 12:24:38 -990.619228 1.7896 MDMin: 125 12:24:38 -990.617381 0.8270 MDMin: 126 12:24:39 -990.615930 0.2873 MDMin: 127 12:24:39 -990.607637 1.7685 MDMin: 128 12:24:40 -990.605817 0.8252 MDMin: 129 12:24:40 -990.604393 0.2790 MDMin: 130 12:24:41 -990.596104 1.7463 MDMin: 131 12:24:41 -990.594313 0.8232 MDMin: 132 12:24:42 -990.592917 0.2703 MDMin: 133 12:24:43 -990.584626 1.7226 MDMin: 134 12:24:43 -990.582864 0.8209 MDMin: 135 12:24:44 -990.581496 0.2609 MDMin: 136 12:24:45 -990.573191 1.6970 MDMin: 137 12:24:45 -990.571457 0.8184 MDMin: 138 12:24:46 -990.570117 0.2508 MDMin: 139 12:24:46 -990.561779 1.6688 MDMin: 140 12:24:47 -990.560074 0.8155 MDMin: 141 12:24:48 -990.558761 0.2395 MDMin: 142 12:24:48 -990.550363 1.6369 MDMin: 143 12:24:49 -990.548684 0.8121 MDMin: 144 12:24:49 -990.547398 0.2266 MDMin: 145 12:24:50 -990.538898 1.5994 MDMin: 146 12:24:50 -990.537245 0.8081 MDMin: 147 12:24:51 -990.535986 0.2113 MDMin: 148 12:24:51 -990.527317 1.5528 MDMin: 149 12:24:52 -990.525689 0.8032 MDMin: 150 12:24:52 -990.524458 0.1919 MDMin: 151 12:24:53 -990.515490 1.4890 MDMin: 152 12:24:53 -990.513888 0.7964 MDMin: 153 12:24:54 -990.512684 0.1637 MDMin: 154 12:24:54 -990.503087 1.3848 MDMin: 155 12:24:55 -990.501509 0.7852 MDMin: 156 12:24:56 -990.500332 0.1120 MDMin: 157 12:24:56 -990.488799 1.1202 MDMin: 158 12:24:57 -990.487253 0.7538 MDMin: 159 12:24:57 -990.486084 0.0954 MDMin: 160 12:24:58 -990.484764 0.0903 MDMin: 161 12:24:58 -990.482652 0.1301 MDMin: 162 12:24:59 -990.481000 0.1885 MDMin: 163 12:24:59 -990.479294 0.2065 MDMin: 164 12:25:00 -990.477986 0.2169 MDMin: 165 12:25:01 -990.476679 0.1606 MDMin: 166 12:25:01 -990.475412 0.1589 MDMin: 167 12:25:02 -990.473979 0.1420 MDMin: 168 12:25:02 -990.472727 0.1393 MDMin: 169 12:25:02 -990.471206 0.1388 MDMin: 170 12:25:03 -990.469876 0.1553 MDMin: 171 12:25:04 -990.468340 0.1575 MDMin: 172 12:25:04 -990.467068 0.1694 MDMin: 173 12:25:05 -990.465660 0.1530 MDMin: 174 12:25:05 -990.464455 0.1517 MDMin: 175 12:25:06 -990.463064 0.1382 MDMin: 176 12:25:06 -990.461833 0.1447 MDMin: 177 12:25:06 -990.460368 0.1441 MDMin: 178 12:25:06 -990.459111 0.1613 MDMin: 179 12:25:06 -990.457693 0.1542 MDMin: 180 12:25:07 -990.456503 0.1612 MDMin: 181 12:25:07 -990.455171 0.1431 MDMin: 182 12:25:07 -990.454014 0.1442 MDMin: 183 12:25:08 -990.452649 0.1357 MDMin: 184 12:25:09 -990.451443 0.1506 MDMin: 185 12:25:09 -990.450044 0.1478 MDMin: 186 12:25:10 -990.448864 0.1632 MDMin: 187 12:25:10 -990.447553 0.1473 MDMin: 188 12:25:11 -990.446437 0.1501 MDMin: 189 12:25:11 -990.445159 0.1337 MDMin: 190 12:25:12 -990.444024 0.1425 MDMin: 191 12:25:12 -990.442683 0.1380 MDMin: 192 12:25:13 -990.441525 0.1570 MDMin: 193 12:25:13 -990.440223 0.1466 MDMin: 194 12:25:14 -990.439125 0.1562 MDMin: 195 12:25:15 -990.437898 0.1361 MDMin: 196 12:25:15 -990.436827 0.1407 MDMin: 197 12:25:16 -990.435568 0.1301 MDMin: 198 12:25:16 -990.434454 0.1473 MDMin: 199 12:25:17 -990.433172 0.1408 MDMin: 200 12:25:17 -990.432087 0.1572 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.287729 Iterations: 17 Function evaluations: 34 Formation Energy: 3.1363640433532964 Migration Energy: 0.6850598551438907 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:20 -2356.410241 7.7506 MDMin: 1 12:25:20 -2358.568678 7.6155 MDMin: 2 12:25:21 -2359.997336 3.8063 MDMin: 3 12:25:21 -2360.178044 3.2063 MDMin: 4 12:25:22 -2360.296920 2.4037 MDMin: 5 12:25:23 -2360.428679 1.5585 MDMin: 6 12:25:23 -2360.728118 1.3785 MDMin: 7 12:25:24 -2361.001174 0.8312 MDMin: 8 12:25:25 -2361.033513 1.5605 MDMin: 9 12:25:25 -2360.969471 1.7849 MDMin: 10 12:25:26 -2361.042621 1.0706 MDMin: 11 12:25:26 -2361.048067 2.6444 MDMin: 12 12:25:27 -2361.049385 0.7885 MDMin: 13 12:25:28 -2361.050137 0.3512 MDMin: 14 12:25:28 -2361.050652 0.7069 MDMin: 15 12:25:29 -2361.050274 2.4392 MDMin: 16 12:25:30 -2361.049914 0.9511 MDMin: 17 12:25:31 -2361.049950 0.7177 MDMin: 18 12:25:32 -2361.047791 2.4268 MDMin: 19 12:25:33 -2361.047004 0.8515 MDMin: 20 12:25:33 -2361.046349 0.6481 MDMin: 21 12:25:34 -2361.042847 2.4393 MDMin: 22 12:25:35 -2361.041533 0.8601 MDMin: 23 12:25:35 -2361.040605 0.6517 MDMin: 24 12:25:36 -2361.036143 2.4230 MDMin: 25 12:25:36 -2361.034644 0.8200 MDMin: 26 12:25:37 -2361.033389 0.6239 MDMin: 27 12:25:37 -2361.028207 2.4283 MDMin: 28 12:25:38 -2361.026436 0.8245 MDMin: 29 12:25:38 -2361.025019 0.6262 MDMin: 30 12:25:39 -2361.019263 2.4281 MDMin: 31 12:25:41 -2361.017379 0.8099 MDMin: 32 12:25:41 -2361.015792 0.5943 MDMin: 33 12:25:42 -2361.009530 2.3821 MDMin: 34 12:25:42 -2361.007477 0.8142 MDMin: 35 12:25:42 -2361.005790 0.6191 MDMin: 36 12:25:43 -2360.999283 2.4272 MDMin: 37 12:25:43 -2360.997195 0.8040 MDMin: 38 12:25:44 -2360.995414 0.5488 MDMin: 39 12:25:45 -2360.988380 2.2940 MDMin: 40 12:25:45 -2360.986143 0.8122 MDMin: 41 12:25:45 -2360.984307 0.6043 MDMin: 42 12:25:46 -2360.977331 2.3988 MDMin: 43 12:25:47 -2360.975142 0.8006 MDMin: 44 12:25:47 -2360.973258 0.5095 MDMin: 45 12:25:48 -2360.965703 2.2163 MDMin: 46 12:25:49 -2360.963372 0.8116 MDMin: 47 12:25:50 -2360.961467 0.5830 MDMin: 48 12:25:50 -2360.954208 2.3576 MDMin: 49 12:25:51 -2360.951975 0.8003 MDMin: 50 12:25:51 -2360.950053 0.4869 MDMin: 51 12:25:52 -2360.942227 2.1720 MDMin: 52 12:25:53 -2360.939877 0.8107 MDMin: 53 12:25:53 -2360.937954 0.5542 MDMin: 54 12:25:54 -2360.930508 2.3031 MDMin: 55 12:25:55 -2360.928261 0.8024 MDMin: 56 12:25:56 -2360.926341 0.4779 MDMin: 57 12:25:56 -2360.918446 2.1556 MDMin: 58 12:25:57 -2360.916123 0.8097 MDMin: 59 12:25:58 -2360.914212 0.5226 MDMin: 60 12:25:58 -2360.906629 2.2432 MDMin: 61 12:25:59 -2360.904387 0.8049 MDMin: 62 12:26:00 -2360.902490 0.4727 MDMin: 63 12:26:01 -2360.894618 2.1463 MDMin: 64 12:26:02 -2360.892340 0.8091 MDMin: 65 12:26:02 -2360.890456 0.4933 MDMin: 66 12:26:03 -2360.882773 2.1873 MDMin: 67 12:26:04 -2360.880548 0.8069 MDMin: 68 12:26:04 -2360.878681 0.4647 MDMin: 69 12:26:05 -2360.870846 2.1315 MDMin: 70 12:26:05 -2360.868613 0.8088 MDMin: 71 12:26:06 -2360.866761 0.4690 MDMin: 72 12:26:07 -2360.859011 2.1401 MDMin: 73 12:26:08 -2360.856810 0.8082 MDMin: 74 12:26:09 -2360.854975 0.4530 MDMin: 75 12:26:10 -2360.847158 2.1088 MDMin: 76 12:26:10 -2360.844964 0.8089 MDMin: 77 12:26:11 -2360.843146 0.4492 MDMin: 78 12:26:12 -2360.835353 2.1012 MDMin: 79 12:26:12 -2360.833181 0.8088 MDMin: 80 12:26:13 -2360.831380 0.4389 MDMin: 81 12:26:14 -2360.823562 2.0809 MDMin: 82 12:26:14 -2360.821404 0.8091 MDMin: 83 12:26:15 -2360.819620 0.4322 MDMin: 84 12:26:16 -2360.811804 2.0673 MDMin: 85 12:26:16 -2360.809665 0.8091 MDMin: 86 12:26:17 -2360.807898 0.4240 MDMin: 87 12:26:18 -2360.800075 2.0507 MDMin: 88 12:26:18 -2360.797953 0.8092 MDMin: 89 12:26:19 -2360.796205 0.4166 MDMin: 90 12:26:19 -2360.788382 2.0354 MDMin: 91 12:26:20 -2360.786280 0.8091 MDMin: 92 12:26:21 -2360.784550 0.4090 MDMin: 93 12:26:22 -2360.776729 2.0196 MDMin: 94 12:26:23 -2360.774646 0.8091 MDMin: 95 12:26:24 -2360.772937 0.4016 MDMin: 96 12:26:25 -2360.765121 2.0039 MDMin: 97 12:26:25 -2360.763059 0.8089 MDMin: 98 12:26:26 -2360.761370 0.3943 MDMin: 99 12:26:27 -2360.753561 1.9881 MDMin: 100 12:26:28 -2360.751520 0.8087 MDMin: 101 12:26:28 -2360.749852 0.3870 MDMin: 102 12:26:29 -2360.742052 1.9722 MDMin: 103 12:26:30 -2360.740033 0.8085 MDMin: 104 12:26:30 -2360.738386 0.3797 MDMin: 105 12:26:31 -2360.730595 1.9560 MDMin: 106 12:26:31 -2360.728598 0.8082 MDMin: 107 12:26:32 -2360.726972 0.3725 MDMin: 108 12:26:32 -2360.719190 1.9397 MDMin: 109 12:26:32 -2360.717214 0.8078 MDMin: 110 12:26:32 -2360.715609 0.3653 MDMin: 111 12:26:32 -2360.707834 1.9232 MDMin: 112 12:26:32 -2360.705880 0.8074 MDMin: 113 12:26:33 -2360.704296 0.3580 MDMin: 114 12:26:33 -2360.696527 1.9064 MDMin: 115 12:26:34 -2360.694593 0.8069 MDMin: 116 12:26:35 -2360.693031 0.3507 MDMin: 117 12:26:35 -2360.685266 1.8893 MDMin: 118 12:26:36 -2360.683354 0.8063 MDMin: 119 12:26:37 -2360.681812 0.3434 MDMin: 120 12:26:38 -2360.674051 1.8720 MDMin: 121 12:26:38 -2360.672160 0.8056 MDMin: 122 12:26:39 -2360.670639 0.3359 MDMin: 123 12:26:40 -2360.662882 1.8542 MDMin: 124 12:26:40 -2360.661012 0.8048 MDMin: 125 12:26:41 -2360.659513 0.3284 MDMin: 126 12:26:42 -2360.651759 1.8361 MDMin: 127 12:26:42 -2360.649912 0.8039 MDMin: 128 12:26:43 -2360.648435 0.3208 MDMin: 129 12:26:44 -2360.640683 1.8175 MDMin: 130 12:26:44 -2360.638859 0.8029 MDMin: 131 12:26:45 -2360.637405 0.3130 MDMin: 132 12:26:46 -2360.629656 1.7983 MDMin: 133 12:26:46 -2360.627855 0.8017 MDMin: 134 12:26:46 -2360.626424 0.3050 MDMin: 135 12:26:47 -2360.618675 1.7784 MDMin: 136 12:26:48 -2360.616898 0.8004 MDMin: 137 12:26:49 -2360.615490 0.2968 MDMin: 138 12:26:49 -2360.607738 1.7577 MDMin: 139 12:26:50 -2360.605985 0.7990 MDMin: 140 12:26:50 -2360.604601 0.2883 MDMin: 141 12:26:51 -2360.596840 1.7360 MDMin: 142 12:26:51 -2360.595110 0.7973 MDMin: 143 12:26:52 -2360.593750 0.2794 MDMin: 144 12:26:52 -2360.585975 1.7131 MDMin: 145 12:26:53 -2360.584268 0.7955 MDMin: 146 12:26:53 -2360.582931 0.2700 MDMin: 147 12:26:54 -2360.575131 1.6885 MDMin: 148 12:26:55 -2360.573447 0.7934 MDMin: 149 12:26:56 -2360.572134 0.2601 MDMin: 150 12:26:56 -2360.564298 1.6619 MDMin: 151 12:26:56 -2360.562638 0.7910 MDMin: 152 12:26:57 -2360.561348 0.2493 MDMin: 153 12:26:57 -2360.553460 1.6324 MDMin: 154 12:26:58 -2360.551824 0.7883 MDMin: 155 12:26:59 -2360.550559 0.2375 MDMin: 156 12:27:00 -2360.542595 1.5989 MDMin: 157 12:27:01 -2360.540983 0.7852 MDMin: 158 12:27:02 -2360.539743 0.2240 MDMin: 159 12:27:03 -2360.531667 1.5593 MDMin: 160 12:27:04 -2360.530078 0.7813 MDMin: 161 12:27:04 -2360.528865 0.2079 MDMin: 162 12:27:05 -2360.520607 1.5096 MDMin: 163 12:27:06 -2360.519043 0.7764 MDMin: 164 12:27:07 -2360.517855 0.1871 MDMin: 165 12:27:07 -2360.509271 1.4408 MDMin: 166 12:27:08 -2360.507729 0.7693 MDMin: 167 12:27:09 -2360.506567 0.1563 MDMin: 168 12:27:09 -2360.497262 1.3251 MDMin: 169 12:27:10 -2360.495741 0.7569 MDMin: 170 12:27:11 -2360.494602 0.0971 MDMin: 171 12:27:11 -2360.482880 0.9941 MDMin: 172 12:27:12 -2360.481398 0.7160 MDMin: 173 12:27:13 -2360.480253 0.1456 MDMin: 174 12:27:14 -2360.478989 0.1435 MDMin: 175 12:27:15 -2360.477525 0.1315 MDMin: 176 12:27:15 -2360.476259 0.1310 MDMin: 177 12:27:16 -2360.474712 0.1324 MDMin: 178 12:27:17 -2360.473388 0.1465 MDMin: 179 12:27:18 -2360.471853 0.1469 MDMin: 180 12:27:18 -2360.470591 0.1547 MDMin: 181 12:27:18 -2360.469171 0.1407 MDMin: 182 12:27:19 -2360.467967 0.1385 MDMin: 183 12:27:19 -2360.466541 0.1298 MDMin: 184 12:27:20 -2360.465287 0.1399 MDMin: 185 12:27:21 -2360.463798 0.1407 MDMin: 186 12:27:21 -2360.462549 0.1557 MDMin: 187 12:27:21 -2360.461146 0.1452 MDMin: 188 12:27:22 -2360.459970 0.1478 MDMin: 189 12:27:22 -2360.458626 0.1322 MDMin: 190 12:27:23 -2360.457449 0.1369 MDMin: 191 12:27:23 -2360.456043 0.1330 MDMin: 192 12:27:23 -2360.454827 0.1500 MDMin: 193 12:27:23 -2360.453439 0.1439 MDMin: 194 12:27:23 -2360.452278 0.1542 MDMin: 195 12:27:24 -2360.450980 0.1363 MDMin: 196 12:27:24 -2360.449861 0.1390 MDMin: 197 12:27:24 -2360.448547 0.1280 MDMin: 198 12:27:24 -2360.447384 0.1426 MDMin: 199 12:27:25 -2360.446030 0.1382 MDMin: 200 12:27:25 -2360.444886 0.1548 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2360.444502 Iterations: 19 Function evaluations: 38 Formation Energy: 3.135387737282599 Migration Energy: 1.540003081811392 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:27:27 -4615.076954 7.7508 MDMin: 1 12:27:28 -4617.235849 7.6143 MDMin: 2 12:27:29 -4618.665371 3.8061 MDMin: 3 12:27:30 -4618.846518 3.2054 MDMin: 4 12:27:31 -4618.965978 2.4213 MDMin: 5 12:27:32 -4619.098774 1.5543 MDMin: 6 12:27:33 -4619.399489 1.3747 MDMin: 7 12:27:33 -4619.669763 2.2308 MDMin: 8 12:27:34 -4619.632637 1.8003 MDMin: 9 12:27:35 -4619.707547 1.1773 MDMin: 10 12:27:36 -4619.715393 2.4401 MDMin: 11 12:27:37 -4619.718355 0.7933 MDMin: 12 12:27:37 -4619.719857 0.4561 MDMin: 13 12:27:37 -4619.721458 0.8214 MDMin: 14 12:27:38 -4619.722639 1.8281 MDMin: 15 12:27:40 -4619.722988 0.9041 MDMin: 16 12:27:40 -4619.723291 0.6879 MDMin: 17 12:27:41 -4619.722497 2.4386 MDMin: 18 12:27:43 -4619.722059 0.9045 MDMin: 19 12:27:43 -4619.721937 0.6833 MDMin: 20 12:27:44 -4619.719656 2.4043 MDMin: 21 12:27:46 -4619.718837 0.8479 MDMin: 22 12:27:46 -4619.718204 0.6438 MDMin: 23 12:27:47 -4619.714808 2.4058 MDMin: 24 12:27:48 -4619.713588 0.8439 MDMin: 25 12:27:48 -4619.712681 0.6395 MDMin: 26 12:27:49 -4619.708440 2.3987 MDMin: 27 12:27:50 -4619.707006 0.8202 MDMin: 28 12:27:51 -4619.705836 0.6228 MDMin: 29 12:27:52 -4619.700933 2.4015 MDMin: 30 12:27:52 -4619.699275 0.8187 MDMin: 31 12:27:53 -4619.697938 0.6213 MDMin: 32 12:27:54 -4619.692508 2.3996 MDMin: 33 12:27:55 -4619.690718 0.8085 MDMin: 34 12:27:56 -4619.689227 0.6143 MDMin: 35 12:27:56 -4619.683381 2.4025 MDMin: 36 12:27:57 -4619.681461 0.8076 MDMin: 37 12:27:57 -4619.679865 0.6136 MDMin: 38 12:27:58 -4619.673686 2.4051 MDMin: 39 12:27:58 -4619.671685 0.8033 MDMin: 40 12:27:58 -4619.669998 0.5895 MDMin: 41 12:27:58 -4619.663476 2.3627 MDMin: 42 12:27:59 -4619.661381 0.8046 MDMin: 43 12:27:59 -4619.659629 0.5915 MDMin: 44 12:28:01 -4619.652912 2.3659 MDMin: 45 12:28:02 -4619.650781 0.8011 MDMin: 46 12:28:03 -4619.648977 0.5575 MDMin: 47 12:28:03 -4619.641967 2.3006 MDMin: 48 12:28:04 -4619.639766 0.8038 MDMin: 49 12:28:05 -4619.637929 0.5682 MDMin: 50 12:28:06 -4619.630863 2.3207 MDMin: 51 12:28:06 -4619.628666 0.8002 MDMin: 52 12:28:07 -4619.626805 0.5313 MDMin: 53 12:28:08 -4619.619490 2.2497 MDMin: 54 12:28:09 -4619.617245 0.8034 MDMin: 55 12:28:09 -4619.615375 0.5446 MDMin: 56 12:28:10 -4619.608091 2.2757 MDMin: 57 12:28:11 -4619.605873 0.8004 MDMin: 58 12:28:12 -4619.603997 0.5106 MDMin: 59 12:28:12 -4619.596515 2.2101 MDMin: 60 12:28:13 -4619.594268 0.8032 MDMin: 61 12:28:14 -4619.592396 0.5204 MDMin: 62 12:28:15 -4619.584977 2.2296 MDMin: 63 12:28:16 -4619.582761 0.8013 MDMin: 64 12:28:17 -4619.580897 0.4941 MDMin: 65 12:28:17 -4619.573340 2.1788 MDMin: 66 12:28:18 -4619.571114 0.8031 MDMin: 67 12:28:19 -4619.569260 0.4973 MDMin: 68 12:28:20 -4619.561755 2.1855 MDMin: 69 12:28:21 -4619.559557 0.8022 MDMin: 70 12:28:22 -4619.557715 0.4792 MDMin: 71 12:28:23 -4619.550130 2.1505 MDMin: 72 12:28:24 -4619.547934 0.8032 MDMin: 73 12:28:25 -4619.546106 0.4766 MDMin: 74 12:28:25 -4619.538546 2.1458 MDMin: 75 12:28:26 -4619.536372 0.8029 MDMin: 76 12:28:27 -4619.534558 0.4643 MDMin: 77 12:28:28 -4619.526957 2.1219 MDMin: 78 12:28:29 -4619.524793 0.8034 MDMin: 79 12:28:30 -4619.522993 0.4584 MDMin: 80 12:28:30 -4619.515397 2.1104 MDMin: 81 12:28:30 -4619.513251 0.8034 MDMin: 82 12:28:31 -4619.511466 0.4492 MDMin: 83 12:28:32 -4619.503851 2.0921 MDMin: 84 12:28:33 -4619.501718 0.8036 MDMin: 85 12:28:33 -4619.499949 0.4420 MDMin: 86 12:28:34 -4619.492331 2.0779 MDMin: 87 12:28:35 -4619.490215 0.8037 MDMin: 88 12:28:36 -4619.488462 0.4340 MDMin: 89 12:28:36 -4619.480836 2.0618 MDMin: 90 12:28:37 -4619.478736 0.8037 MDMin: 91 12:28:38 -4619.477001 0.4267 MDMin: 92 12:28:39 -4619.469374 2.0467 MDMin: 93 12:28:40 -4619.467293 0.8037 MDMin: 94 12:28:40 -4619.465575 0.4192 MDMin: 95 12:28:40 -4619.457950 2.0313 MDMin: 96 12:28:40 -4619.455887 0.8037 MDMin: 97 12:28:41 -4619.454188 0.4119 MDMin: 98 12:28:43 -4619.446567 2.0159 MDMin: 99 12:28:43 -4619.444524 0.8036 MDMin: 100 12:28:43 -4619.442845 0.4047 MDMin: 101 12:28:44 -4619.435232 2.0005 MDMin: 102 12:28:44 -4619.433208 0.8035 MDMin: 103 12:28:45 -4619.431549 0.3975 MDMin: 104 12:28:46 -4619.423945 1.9850 MDMin: 105 12:28:47 -4619.421942 0.8033 MDMin: 106 12:28:47 -4619.420303 0.3904 MDMin: 107 12:28:48 -4619.412709 1.9693 MDMin: 108 12:28:49 -4619.410727 0.8030 MDMin: 109 12:28:50 -4619.409108 0.3833 MDMin: 110 12:28:50 -4619.401524 1.9535 MDMin: 111 12:28:51 -4619.399562 0.8027 MDMin: 112 12:28:51 -4619.397963 0.3762 MDMin: 113 12:28:52 -4619.390387 1.9375 MDMin: 114 12:28:53 -4619.388446 0.8024 MDMin: 115 12:28:54 -4619.386866 0.3691 MDMin: 116 12:28:54 -4619.379297 1.9213 MDMin: 117 12:28:55 -4619.377376 0.8019 MDMin: 118 12:28:55 -4619.375817 0.3620 MDMin: 119 12:28:56 -4619.368254 1.9049 MDMin: 120 12:28:57 -4619.366352 0.8014 MDMin: 121 12:28:57 -4619.364813 0.3549 MDMin: 122 12:28:58 -4619.357254 1.8883 MDMin: 123 12:28:59 -4619.355373 0.8009 MDMin: 124 12:28:59 -4619.353853 0.3477 MDMin: 125 12:29:00 -4619.346299 1.8713 MDMin: 126 12:29:01 -4619.344438 0.8002 MDMin: 127 12:29:02 -4619.342939 0.3404 MDMin: 128 12:29:03 -4619.335389 1.8541 MDMin: 129 12:29:04 -4619.333549 0.7994 MDMin: 130 12:29:05 -4619.332071 0.3331 MDMin: 131 12:29:06 -4619.324526 1.8365 MDMin: 132 12:29:06 -4619.322707 0.7985 MDMin: 133 12:29:06 -4619.321251 0.3256 MDMin: 134 12:29:07 -4619.313710 1.8184 MDMin: 135 12:29:08 -4619.311913 0.7975 MDMin: 136 12:29:09 -4619.310478 0.3180 MDMin: 137 12:29:09 -4619.302941 1.7999 MDMin: 138 12:29:10 -4619.301168 0.7964 MDMin: 139 12:29:11 -4619.299755 0.3102 MDMin: 140 12:29:12 -4619.292220 1.7807 MDMin: 141 12:29:13 -4619.290468 0.7952 MDMin: 142 12:29:14 -4619.289078 0.3022 MDMin: 143 12:29:14 -4619.281541 1.7608 MDMin: 144 12:29:15 -4619.279813 0.7938 MDMin: 145 12:29:15 -4619.278444 0.2939 MDMin: 146 12:29:15 -4619.270902 1.7401 MDMin: 147 12:29:16 -4619.269196 0.7922 MDMin: 148 12:29:16 -4619.267850 0.2854 MDMin: 149 12:29:16 -4619.260296 1.7182 MDMin: 150 12:29:16 -4619.258612 0.7905 MDMin: 151 12:29:16 -4619.257288 0.2764 MDMin: 152 12:29:16 -4619.249716 1.6951 MDMin: 153 12:29:16 -4619.248054 0.7885 MDMin: 154 12:29:16 -4619.246753 0.2670 MDMin: 155 12:29:17 -4619.239154 1.6701 MDMin: 156 12:29:17 -4619.237514 0.7863 MDMin: 157 12:29:18 -4619.236236 0.2569 MDMin: 158 12:29:19 -4619.228599 1.6430 MDMin: 159 12:29:19 -4619.226982 0.7839 MDMin: 160 12:29:20 -4619.225726 0.2461 MDMin: 161 12:29:20 -4619.218036 1.6127 MDMin: 162 12:29:20 -4619.216442 0.7810 MDMin: 163 12:29:20 -4619.215211 0.2340 MDMin: 164 12:29:21 -4619.207442 1.5779 MDMin: 165 12:29:21 -4619.205871 0.7777 MDMin: 166 12:29:21 -4619.204665 0.2200 MDMin: 167 12:29:21 -4619.196776 1.5363 MDMin: 168 12:29:21 -4619.195229 0.7736 MDMin: 169 12:29:21 -4619.194047 0.2031 MDMin: 170 12:29:22 -4619.185959 1.4831 MDMin: 171 12:29:22 -4619.184434 0.7682 MDMin: 172 12:29:22 -4619.183278 0.1805 MDMin: 173 12:29:22 -4619.174813 1.4065 MDMin: 174 12:29:22 -4619.173309 0.7602 MDMin: 175 12:29:22 -4619.172177 0.1453 MDMin: 176 12:29:22 -4619.162814 1.2666 MDMin: 177 12:29:22 -4619.161330 0.7447 MDMin: 178 12:29:23 -4619.160217 0.0701 MDMin: 179 12:29:23 -4619.147596 0.7095 MDMin: 180 12:29:23 -4619.146190 0.6707 MDMin: 181 12:29:23 -4619.145041 0.3488 MDMin: 182 12:29:23 -4619.143834 0.3114 MDMin: 183 12:29:23 -4619.142631 0.2107 MDMin: 184 12:29:23 -4619.141431 0.2075 MDMin: 185 12:29:24 -4619.140236 0.1433 MDMin: 186 12:29:24 -4619.139048 0.1409 MDMin: 187 12:29:24 -4619.137654 0.1300 MDMin: 188 12:29:24 -4619.136426 0.1380 MDMin: 189 12:29:24 -4619.134957 0.1388 MDMin: 190 12:29:25 -4619.133716 0.1551 MDMin: 191 12:29:25 -4619.132317 0.1464 MDMin: 192 12:29:26 -4619.131150 0.1509 MDMin: 193 12:29:26 -4619.129827 0.1340 MDMin: 194 12:29:27 -4619.128674 0.1371 MDMin: 195 12:29:27 -4619.127297 0.1316 MDMin: 196 12:29:28 -4619.126096 0.1485 MDMin: 197 12:29:29 -4619.124716 0.1438 MDMin: 198 12:29:29 -4619.123563 0.1562 MDMin: 199 12:29:30 -4619.122277 0.1384 MDMin: 200 12:29:30 -4619.121176 0.1408 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4619.120874 Iterations: 19 Function evaluations: 38 Formation Energy: 3.1350640378150274 Migration Energy: 1.5303096773595826 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.6850598551438907, 3.1363640433532964] [4, 1.540003081811392, 3.135387737282599] [5, 1.5303096773595826, 3.1350640378150274] [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: [0.6850598551438907, 1.540003081811392] Fitting Results: (array([ 2.16388057, -39.92815934]), 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: [1.540003081811392, 1.5303096773595826] Fitting Results: (array([1.52013955, 1.27126616]), 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: [0.6850598551438907, 1.540003081811392, 1.5303096773595826] Fitting Results: (array([ 1.88789614, -31.45815584]), array([0.03327469]), 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: [3.1363640433532964, 3.135387737282599] Fitting Results: (array([3.1346753 , 0.04559613]), 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: [3.135387737282599, 3.1350640378150274] Fitting Results: (array([3.13472442, 0.04245239]), 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: [3.1363640433532964, 3.135387737282599, 3.1350640378150274] Fitting Results: (array([3.13469636, 0.04494982]), array([1.93742867e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.520139548098667, 0.3677565949143897] Vacancy Formation Energy: [3.134724418701508, 2.8061852763272555e-05] 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" 1.520139548098667 "source-unit" "eV" "source-std-uncert-value" 0.3677565949143897 } "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" 5.428877472877502 "source-unit" "angstrom" } "host-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-c" { "source-value" 5.428877472877502 "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" 3.134724418701508 "source-unit" "eV" "source-std-uncert-value" 2.8061852763272555e-05 } "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" 5.428877472877502 "source-unit" "angstrom" } "host-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "host-c" { "source-value" 5.428877472877502 "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" -37.02731730282324 "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" 5.428877472877502 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.428877472877502 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.428877472877502 "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" ] } } ]