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: O Tersoff_LAMMPS_Erhart_Juslin_Goy_Nordlund_Mueller_Albe_ZnO__MO_616776018688_001 sc [2.14937613904] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:17:08 -89.235421 0.5689 MDMin: 1 22:17:08 -89.238458 0.5683 MDMin: 2 22:17:08 -89.246201 0.4623 MDMin: 3 22:17:08 -89.253682 0.4875 MDMin: 4 22:17:08 -89.256258 0.2622 MDMin: 5 22:17:08 -89.257038 0.2162 MDMin: 6 22:17:09 -89.257253 0.1080 MDMin: 7 22:17:09 -89.257498 0.0678 MDMin: 8 22:17:09 -89.257666 0.1163 MDMin: 9 22:17:09 -89.257712 0.0996 MDMin: 10 22:17:09 -89.257743 0.1271 MDMin: 11 22:17:09 -89.257777 0.1854 MDMin: 12 22:17:09 -89.257805 0.2964 MDMin: 13 22:17:09 -89.257824 0.4730 MDMin: 14 22:17:09 -89.257838 0.4802 MDMin: 15 22:17:10 -89.257850 0.3303 MDMin: 16 22:17:10 -89.257851 0.2979 MDMin: 17 22:17:10 -89.257854 0.1001 MDMin: 18 22:17:10 -89.257859 0.0931 MDMin: 19 22:17:10 -89.257863 0.0864 MDMin: 20 22:17:10 -89.257867 0.1295 MDMin: 21 22:17:10 -89.257868 0.1054 MDMin: 22 22:17:11 -89.257869 0.0396 MDMin: 23 22:17:11 -89.257870 0.0343 MDMin: 24 22:17:11 -89.257872 0.0279 MDMin: 25 22:17:11 -89.257875 0.0301 MDMin: 26 22:17:11 -89.257878 0.0695 MDMin: 27 22:17:11 -89.257880 0.0583 MDMin: 28 22:17:11 -89.257880 0.0284 MDMin: 29 22:17:11 -89.257882 0.0287 MDMin: 30 22:17:11 -89.257884 0.0286 MDMin: 31 22:17:12 -89.257888 0.0287 MDMin: 32 22:17:12 -89.257894 0.0409 MDMin: 33 22:17:12 -89.257910 0.0282 MDMin: 34 22:17:12 -89.257946 0.0315 MDMin: 35 22:17:12 -89.258122 0.0664 MDMin: 36 22:17:12 -89.258997 0.1469 MDMin: 37 22:17:12 -89.262174 0.2814 MDMin: 38 22:17:12 -89.273895 0.5426 MDMin: 39 22:17:12 -89.316355 0.9565 MDMin: 40 22:17:12 -89.384014 1.0758 MDMin: 41 22:17:12 -89.428291 0.8559 MDMin: 42 22:17:13 -89.470827 0.5105 MDMin: 43 22:17:13 -89.470332 0.6570 MDMin: 44 22:17:13 -89.470778 0.9624 MDMin: 45 22:17:13 -89.471047 0.9665 MDMin: 46 22:17:13 -89.470890 1.0851 MDMin: 47 22:17:13 -89.471105 0.9163 MDMin: 48 22:17:13 -89.470892 1.1822 MDMin: 49 22:17:13 -89.471073 0.4546 MDMin: 50 22:17:13 -89.471104 0.6763 MDMin: 51 22:17:14 -89.471090 1.2088 MDMin: 52 22:17:14 -89.471175 1.1907 MDMin: 53 22:17:14 -89.471134 0.9321 MDMin: 54 22:17:14 -89.471180 0.9674 MDMin: 55 22:17:14 -89.471127 1.2206 MDMin: 56 22:17:14 -89.471208 1.2891 MDMin: 57 22:17:14 -89.471157 1.2065 MDMin: 58 22:17:15 -89.471217 1.1821 MDMin: 59 22:17:15 -89.471164 1.3367 MDMin: 60 22:17:15 -89.471250 1.2693 MDMin: 61 22:17:15 -89.471181 1.0365 MDMin: 62 22:17:15 -89.471256 1.0719 MDMin: 63 22:17:15 -89.471187 1.1571 MDMin: 64 22:17:15 -89.471286 1.0124 MDMin: 65 22:17:15 -89.471191 0.8627 MDMin: 66 22:17:15 -89.471295 0.8883 MDMin: 67 22:17:16 -89.471199 1.0398 MDMin: 68 22:17:16 -89.471313 1.0174 MDMin: 69 22:17:16 -89.471209 1.0284 MDMin: 70 22:17:16 -89.471313 1.0232 MDMin: 71 22:17:16 -89.471220 1.0585 MDMin: 72 22:17:16 -89.471325 0.9863 MDMin: 73 22:17:16 -89.471234 0.9150 MDMin: 74 22:17:16 -89.471327 0.9426 MDMin: 75 22:17:16 -89.471241 1.0411 MDMin: 76 22:17:16 -89.471338 0.9750 MDMin: 77 22:17:17 -89.471251 0.9197 MDMin: 78 22:17:17 -89.471339 0.9553 MDMin: 79 22:17:17 -89.471252 1.0949 MDMin: 80 22:17:17 -89.471351 1.0284 MDMin: 81 22:17:17 -89.471264 0.9074 MDMin: 82 22:17:17 -89.471354 0.9333 MDMin: 83 22:17:17 -89.471261 1.1076 MDMin: 84 22:17:17 -89.471361 0.9908 MDMin: 85 22:17:17 -89.471277 0.7409 MDMin: 86 22:17:18 -89.471362 0.8135 MDMin: 87 22:17:18 -89.471284 0.7773 MDMin: 88 22:17:18 -89.471360 0.9067 MDMin: 89 22:17:18 -89.471296 0.8255 MDMin: 90 22:17:18 -89.471361 0.9207 MDMin: 91 22:17:18 -89.471302 0.8928 MDMin: 92 22:17:18 -89.471361 1.0105 MDMin: 93 22:17:18 -89.471312 0.9198 MDMin: 94 22:17:18 -89.471362 1.0327 MDMin: 95 22:17:18 -89.471318 1.0007 MDMin: 96 22:17:19 -89.471363 1.1286 MDMin: 97 22:17:19 -89.471329 1.0008 MDMin: 98 22:17:19 -89.471363 1.1609 MDMin: 99 22:17:19 -89.471335 1.1073 MDMin: 100 22:17:19 -89.471365 1.2500 MDMin: 101 22:17:19 -89.471349 1.0025 MDMin: 102 22:17:19 -89.471366 1.2144 MDMin: 103 22:17:19 -89.471356 1.1620 MDMin: 104 22:17:20 -89.471369 1.2974 MDMin: 105 22:17:20 -89.471374 0.9149 MDMin: 106 22:17:20 -89.471369 1.0913 MDMin: 107 22:17:20 -89.471374 1.2669 MDMin: 108 22:17:20 -89.471372 1.3331 MDMin: 109 22:17:20 -89.471394 0.8248 MDMin: 110 22:17:20 -89.471377 0.9044 MDMin: 111 22:17:20 -89.471387 1.2259 MDMin: 112 22:17:20 -89.471376 1.3029 MDMin: 113 22:17:20 -89.471412 0.6412 MDMin: 114 22:17:21 -89.471381 0.6933 MDMin: 115 22:17:21 -89.471399 1.1586 MDMin: 116 22:17:21 -89.471380 1.4307 MDMin: 117 22:17:21 -89.471432 0.7228 MDMin: 118 22:17:21 -89.471386 0.9534 MDMin: 119 22:17:21 -89.471422 1.5602 MDMin: 120 22:17:21 -89.471386 1.6748 MDMin: 121 22:17:21 -89.471450 0.7513 MDMin: 122 22:17:21 -89.471392 1.0626 MDMin: 123 22:17:22 -89.471438 1.7607 MDMin: 124 22:17:22 -89.471399 1.7060 MDMin: 125 22:17:22 -89.471463 0.7938 MDMin: 126 22:17:22 -89.471405 1.1329 MDMin: 127 22:17:22 -89.471451 1.8477 MDMin: 128 22:17:22 -89.471415 1.7058 MDMin: 129 22:17:22 -89.471474 0.8891 MDMin: 130 22:17:22 -89.471421 1.2219 MDMin: 131 22:17:23 -89.471464 1.8831 MDMin: 132 22:17:23 -89.471432 1.6959 MDMin: 133 22:17:23 -89.471485 1.0165 MDMin: 134 22:17:23 -89.471439 1.3102 MDMin: 135 22:17:23 -89.471478 1.8745 MDMin: 136 22:17:23 -89.471449 1.6767 MDMin: 137 22:17:23 -89.471497 1.1114 MDMin: 138 22:17:24 -89.471456 1.3622 MDMin: 139 22:17:24 -89.471492 1.8520 MDMin: 140 22:17:24 -89.471466 1.6594 MDMin: 141 22:17:24 -89.471509 1.1501 MDMin: 142 22:17:24 -89.471474 1.3777 MDMin: 143 22:17:24 -89.471506 1.8353 MDMin: 144 22:17:24 -89.471483 1.6477 MDMin: 145 22:17:24 -89.471523 1.1523 MDMin: 146 22:17:25 -89.471491 1.3733 MDMin: 147 22:17:25 -89.471520 1.8276 MDMin: 148 22:17:25 -89.471501 1.6395 MDMin: 149 22:17:25 -89.471538 1.1272 MDMin: 150 22:17:25 -89.471508 1.3540 MDMin: 151 22:17:25 -89.471535 1.8278 MDMin: 152 22:17:25 -89.471518 1.6332 MDMin: 153 22:17:26 -89.471553 1.0748 MDMin: 154 22:17:26 -89.471527 1.3177 MDMin: 155 22:17:26 -89.471550 1.8340 MDMin: 156 22:17:26 -89.471537 1.6280 MDMin: 157 22:17:26 -89.471569 0.9883 MDMin: 158 22:17:26 -89.471545 1.2564 MDMin: 159 22:17:26 -89.471565 1.8444 MDMin: 160 22:17:26 -89.471556 1.6254 MDMin: 161 22:17:27 -89.471587 0.8645 MDMin: 162 22:17:27 -89.471565 1.1628 MDMin: 163 22:17:27 -89.471580 1.8522 MDMin: 164 22:17:27 -89.471576 1.6337 MDMin: 165 22:17:27 -89.471605 0.7115 MDMin: 166 22:17:27 -89.471585 1.0312 MDMin: 167 22:17:27 -89.471596 1.8286 MDMin: 168 22:17:27 -89.471595 1.6401 MDMin: 169 22:17:27 -89.471625 0.5414 MDMin: 170 22:17:27 -89.471604 0.7588 MDMin: 171 22:17:28 -89.471617 1.5972 MDMin: 172 22:17:28 -89.471610 1.6489 MDMin: 173 22:17:28 -89.471652 0.5396 MDMin: 174 22:17:28 -89.471619 0.7106 MDMin: 175 22:17:28 -89.471645 1.5397 MDMin: 176 22:17:28 -89.471623 1.6573 MDMin: 177 22:17:28 -89.471682 0.5389 MDMin: 178 22:17:28 -89.471633 0.8225 MDMin: 179 22:17:28 -89.471674 1.6881 MDMin: 180 22:17:29 -89.471640 1.6519 MDMin: 181 22:17:29 -89.471709 0.5362 MDMin: 182 22:17:29 -89.471649 0.5179 MDMin: 183 22:17:29 -89.471704 1.2206 MDMin: 184 22:17:29 -89.471651 1.6687 MDMin: 185 22:17:29 -89.471732 1.4437 MDMin: 186 22:17:29 -89.471671 1.5046 MDMin: 187 22:17:29 -89.471738 1.8060 MDMin: 188 22:17:29 -89.471682 1.6089 MDMin: 189 22:17:29 -89.471754 1.3336 MDMin: 190 22:17:30 -89.471692 1.4760 MDMin: 191 22:17:30 -89.471754 1.9232 MDMin: 192 22:17:30 -89.471705 1.6332 MDMin: 193 22:17:30 -89.471774 1.1552 MDMin: 194 22:17:30 -89.471715 1.4084 MDMin: 195 22:17:30 -89.471771 1.9980 MDMin: 196 22:17:30 -89.471731 1.6576 MDMin: 197 22:17:30 -89.471793 1.1083 MDMin: 198 22:17:30 -89.471742 1.3965 MDMin: 199 22:17:30 -89.471789 2.0034 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 89.703777 Iterations: 17 Function evaluations: 34 Formation Energy: -0.366092271797 Migration Energy: -0.221157014878 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:17:33 -141.875911 0.5722 MDMin: 1 22:17:33 -141.878979 0.5716 MDMin: 2 22:17:33 -141.886797 0.4686 MDMin: 3 22:17:34 -141.894673 0.4937 MDMin: 4 22:17:34 -141.896986 0.2516 MDMin: 5 22:17:34 -141.897811 0.2153 MDMin: 6 22:17:34 -141.898067 0.1117 MDMin: 7 22:17:34 -141.898351 0.0717 MDMin: 8 22:17:35 -141.898580 0.0879 MDMin: 9 22:17:35 -141.898668 0.1166 MDMin: 10 22:17:35 -141.898709 0.1475 MDMin: 11 22:17:36 -141.898762 0.2126 MDMin: 12 22:17:36 -141.898814 0.3420 MDMin: 13 22:17:36 -141.898854 0.5174 MDMin: 14 22:17:36 -141.898886 0.4415 MDMin: 15 22:17:36 -141.898920 0.3235 MDMin: 16 22:17:36 -141.898925 0.2728 MDMin: 17 22:17:36 -141.898935 0.1201 MDMin: 18 22:17:37 -141.898950 0.1198 MDMin: 19 22:17:37 -141.898964 0.1393 MDMin: 20 22:17:37 -141.898973 0.1411 MDMin: 21 22:17:37 -141.898979 0.0757 MDMin: 22 22:17:37 -141.898984 0.0490 MDMin: 23 22:17:38 -141.898989 0.0485 MDMin: 24 22:17:38 -141.898996 0.0690 MDMin: 25 22:17:38 -141.899001 0.0697 MDMin: 26 22:17:39 -141.899004 0.0435 MDMin: 27 22:17:39 -141.899008 0.0412 MDMin: 28 22:17:39 -141.899013 0.0500 MDMin: 29 22:17:39 -141.899017 0.0561 MDMin: 30 22:17:40 -141.899021 0.0501 MDMin: 31 22:17:40 -141.899024 0.0354 MDMin: 32 22:17:40 -141.899029 0.0360 MDMin: 33 22:17:41 -141.899041 0.0411 MDMin: 34 22:17:41 -141.899095 0.0473 MDMin: 35 22:17:41 -141.899328 0.0751 MDMin: 36 22:17:41 -141.900267 0.1547 MDMin: 37 22:17:42 -141.903910 0.2858 MDMin: 38 22:17:42 -141.915626 0.5395 MDMin: 39 22:17:42 -141.956828 0.9159 MDMin: 40 22:17:42 -142.026262 1.0029 MDMin: 41 22:17:43 -142.073028 0.8574 MDMin: 42 22:17:43 -142.114039 0.9111 MDMin: 43 22:17:43 -142.113864 0.4017 MDMin: 44 22:17:43 -142.114207 0.7104 MDMin: 45 22:17:43 -142.114101 0.7995 MDMin: 46 22:17:44 -142.114300 0.7129 MDMin: 47 22:17:44 -142.114159 0.9970 MDMin: 48 22:17:44 -142.114345 0.9944 MDMin: 49 22:17:44 -142.114217 1.1246 MDMin: 50 22:17:45 -142.114379 0.4235 MDMin: 51 22:17:45 -142.114265 0.7876 MDMin: 52 22:17:45 -142.114412 1.0957 MDMin: 53 22:17:45 -142.114298 1.1518 MDMin: 54 22:17:46 -142.114430 1.0928 MDMin: 55 22:17:46 -142.114304 0.9520 MDMin: 56 22:17:46 -142.114413 1.1846 MDMin: 57 22:17:46 -142.114311 1.2082 MDMin: 58 22:17:47 -142.114420 1.1037 MDMin: 59 22:17:47 -142.114313 1.0545 MDMin: 60 22:17:47 -142.114410 1.1733 MDMin: 61 22:17:47 -142.114322 1.1640 MDMin: 62 22:17:47 -142.114413 1.2187 MDMin: 63 22:17:48 -142.114327 1.1184 MDMin: 64 22:17:48 -142.114408 1.1459 MDMin: 65 22:17:48 -142.114339 1.1528 MDMin: 66 22:17:48 -142.114409 0.9490 MDMin: 67 22:17:49 -142.114336 1.0311 MDMin: 68 22:17:49 -142.114403 1.0237 MDMin: 69 22:17:49 -142.114337 1.0420 MDMin: 70 22:17:49 -142.114400 0.9260 MDMin: 71 22:17:50 -142.114328 1.0044 MDMin: 72 22:17:50 -142.114395 0.9501 MDMin: 73 22:17:50 -142.114331 0.8925 MDMin: 74 22:17:51 -142.114394 0.7782 MDMin: 75 22:17:51 -142.114326 0.8192 MDMin: 76 22:17:51 -142.114389 0.8435 MDMin: 77 22:17:52 -142.114331 0.8199 MDMin: 78 22:17:52 -142.114385 0.7634 MDMin: 79 22:17:52 -142.114327 0.7829 MDMin: 80 22:17:53 -142.114379 0.7991 MDMin: 81 22:17:53 -142.114334 0.7233 MDMin: 82 22:17:53 -142.114375 0.6718 MDMin: 83 22:17:53 -142.114330 0.6955 MDMin: 84 22:17:53 -142.114370 0.7208 MDMin: 85 22:17:54 -142.114334 0.6946 MDMin: 86 22:17:54 -142.114370 0.6271 MDMin: 87 22:17:54 -142.114326 0.6736 MDMin: 88 22:17:54 -142.114370 0.6598 MDMin: 89 22:17:55 -142.114328 0.6320 MDMin: 90 22:17:55 -142.114374 0.5352 MDMin: 91 22:17:55 -142.114320 0.5872 MDMin: 92 22:17:55 -142.114373 0.5991 MDMin: 93 22:17:55 -142.114323 0.5791 MDMin: 94 22:17:56 -142.114377 0.5035 MDMin: 95 22:17:56 -142.114316 0.5412 MDMin: 96 22:17:56 -142.114373 0.5754 MDMin: 97 22:17:56 -142.114319 0.5642 MDMin: 98 22:17:56 -142.114377 0.4901 MDMin: 99 22:17:57 -142.114315 0.4987 MDMin: 100 22:17:57 -142.114371 0.5489 MDMin: 101 22:17:57 -142.114316 0.5614 MDMin: 102 22:17:58 -142.114375 0.5022 MDMin: 103 22:17:58 -142.114318 0.4624 MDMin: 104 22:17:58 -142.114369 0.4882 MDMin: 105 22:17:59 -142.114314 0.5422 MDMin: 106 22:17:59 -142.114371 0.5325 MDMin: 107 22:17:59 -142.114319 0.4839 MDMin: 108 22:17:59 -142.114371 0.4370 MDMin: 109 22:18:00 -142.114315 0.4634 MDMin: 110 22:18:00 -142.114367 0.5088 MDMin: 111 22:18:00 -142.114317 0.5219 MDMin: 112 22:18:00 -142.114370 0.4791 MDMin: 113 22:18:01 -142.114320 0.4324 MDMin: 114 22:18:01 -142.114367 0.4272 MDMin: 115 22:18:01 -142.114318 0.4568 MDMin: 116 22:18:02 -142.114367 0.4934 MDMin: 117 22:18:02 -142.114321 0.4859 MDMin: 118 22:18:02 -142.114369 0.4510 MDMin: 119 22:18:02 -142.114323 0.4248 MDMin: 120 22:18:03 -142.114367 0.4166 MDMin: 121 22:18:03 -142.114323 0.4344 MDMin: 122 22:18:03 -142.114367 0.4505 MDMin: 123 22:18:03 -142.114326 0.4552 MDMin: 124 22:18:04 -142.114369 0.4421 MDMin: 125 22:18:04 -142.114329 0.4282 MDMin: 126 22:18:04 -142.114369 0.4116 MDMin: 127 22:18:05 -142.114330 0.4163 MDMin: 128 22:18:05 -142.114369 0.4181 MDMin: 129 22:18:05 -142.114333 0.4280 MDMin: 130 22:18:05 -142.114371 0.4228 MDMin: 131 22:18:06 -142.114337 0.4214 MDMin: 132 22:18:06 -142.114372 0.4073 MDMin: 133 22:18:06 -142.114339 0.4093 MDMin: 134 22:18:07 -142.114373 0.4016 MDMin: 135 22:18:07 -142.114342 0.4105 MDMin: 136 22:18:07 -142.114375 0.4043 MDMin: 137 22:18:07 -142.114346 0.4106 MDMin: 138 22:18:08 -142.114377 0.3994 MDMin: 139 22:18:08 -142.114349 0.4045 MDMin: 140 22:18:08 -142.114379 0.3937 MDMin: 141 22:18:09 -142.114353 0.4022 MDMin: 142 22:18:09 -142.114381 0.3934 MDMin: 143 22:18:09 -142.114357 0.4026 MDMin: 144 22:18:09 -142.114383 0.3927 MDMin: 145 22:18:09 -142.114361 0.4010 MDMin: 146 22:18:09 -142.114386 0.3903 MDMin: 147 22:18:10 -142.114365 0.3995 MDMin: 148 22:18:10 -142.114388 0.3900 MDMin: 149 22:18:10 -142.114369 0.4002 MDMin: 150 22:18:10 -142.114391 0.3911 MDMin: 151 22:18:10 -142.114374 0.4012 MDMin: 152 22:18:11 -142.114394 0.3921 MDMin: 153 22:18:11 -142.114379 0.4022 MDMin: 154 22:18:11 -142.114398 0.3940 MDMin: 155 22:18:11 -142.114384 0.4040 MDMin: 156 22:18:11 -142.114401 0.3969 MDMin: 157 22:18:11 -142.114390 0.4067 MDMin: 158 22:18:12 -142.114404 0.4009 MDMin: 159 22:18:12 -142.114396 0.4105 MDMin: 160 22:18:12 -142.114407 0.4060 MDMin: 161 22:18:12 -142.114402 0.4153 MDMin: 162 22:18:13 -142.114411 0.4120 MDMin: 163 22:18:13 -142.114408 0.4207 MDMin: 164 22:18:13 -142.114414 0.4187 MDMin: 165 22:18:14 -142.114415 0.4267 MDMin: 166 22:18:14 -142.114417 0.4264 MDMin: 167 22:18:14 -142.114423 0.4335 MDMin: 168 22:18:14 -142.114421 0.4347 MDMin: 169 22:18:15 -142.114430 0.4404 MDMin: 170 22:18:15 -142.114424 0.4432 MDMin: 171 22:18:15 -142.114439 0.4468 MDMin: 172 22:18:16 -142.114427 0.4509 MDMin: 173 22:18:16 -142.114447 0.4521 MDMin: 174 22:18:16 -142.114430 0.4582 MDMin: 175 22:18:16 -142.114456 0.4565 MDMin: 176 22:18:17 -142.114433 0.4644 MDMin: 177 22:18:17 -142.114466 0.4581 MDMin: 178 22:18:17 -142.114435 0.4685 MDMin: 179 22:18:17 -142.114477 0.4587 MDMin: 180 22:18:18 -142.114437 0.4728 MDMin: 181 22:18:18 -142.114488 0.4613 MDMin: 182 22:18:18 -142.114439 0.4726 MDMin: 183 22:18:18 -142.114500 0.4612 MDMin: 184 22:18:19 -142.114442 0.4660 MDMin: 185 22:18:19 -142.114511 0.4613 MDMin: 186 22:18:19 -142.114446 0.4584 MDMin: 187 22:18:20 -142.114520 0.4621 MDMin: 188 22:18:20 -142.114452 0.4553 MDMin: 189 22:18:20 -142.114528 0.4633 MDMin: 190 22:18:20 -142.114459 0.4568 MDMin: 191 22:18:21 -142.114535 0.4694 MDMin: 192 22:18:21 -142.114467 0.4628 MDMin: 193 22:18:21 -142.114541 0.4780 MDMin: 194 22:18:21 -142.114477 0.4712 MDMin: 195 22:18:21 -142.114545 0.4911 MDMin: 196 22:18:22 -142.114488 0.4871 MDMin: 197 22:18:22 -142.114550 0.5121 MDMin: 198 22:18:22 -142.114499 0.5031 MDMin: 199 22:18:22 -142.114553 0.5395 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 142.237131 Iterations: 16 Function evaluations: 32 Formation Energy: -0.368117090739 Migration Energy: -0.111561056589 Calculating Size 8 ... Step Time Energy fmax MDMin: 0 22:18:25 -211.925643 0.5732 MDMin: 1 22:18:25 -211.928653 0.5724 MDMin: 2 22:18:26 -211.936301 0.4690 MDMin: 3 22:18:26 -211.944271 0.4945 MDMin: 4 22:18:26 -211.946947 0.2415 MDMin: 5 22:18:27 -211.947719 0.2127 MDMin: 6 22:18:27 -211.948042 0.1124 MDMin: 7 22:18:27 -211.948345 0.0811 MDMin: 8 22:18:28 -211.948553 0.1163 MDMin: 9 22:18:28 -211.948638 0.1036 MDMin: 10 22:18:29 -211.948718 0.1401 MDMin: 11 22:18:29 -211.948808 0.2088 MDMin: 12 22:18:29 -211.948891 0.3480 MDMin: 13 22:18:30 -211.948958 0.5225 MDMin: 14 22:18:30 -211.949014 0.3746 MDMin: 15 22:18:30 -211.949081 0.2868 MDMin: 16 22:18:30 -211.949094 0.2349 MDMin: 17 22:18:31 -211.949119 0.0807 MDMin: 18 22:18:31 -211.949149 0.0620 MDMin: 19 22:18:31 -211.949185 0.0836 MDMin: 20 22:18:32 -211.949217 0.0800 MDMin: 21 22:18:32 -211.949238 0.0833 MDMin: 22 22:18:32 -211.949251 0.0536 MDMin: 23 22:18:32 -211.949265 0.0470 MDMin: 24 22:18:33 -211.949281 0.0566 MDMin: 25 22:18:33 -211.949298 0.0710 MDMin: 26 22:18:33 -211.949312 0.0588 MDMin: 27 22:18:33 -211.949322 0.0424 MDMin: 28 22:18:34 -211.949333 0.0403 MDMin: 29 22:18:34 -211.949346 0.0498 MDMin: 30 22:18:34 -211.949359 0.0579 MDMin: 31 22:18:34 -211.949369 0.0498 MDMin: 32 22:18:35 -211.949379 0.0310 MDMin: 33 22:18:35 -211.949393 0.0322 MDMin: 34 22:18:35 -211.949436 0.0371 MDMin: 35 22:18:35 -211.949645 0.0677 MDMin: 36 22:18:36 -211.950349 0.1353 MDMin: 37 22:18:36 -211.953162 0.2698 MDMin: 38 22:18:36 -211.964337 0.5274 MDMin: 39 22:18:36 -212.003792 0.9391 MDMin: 40 22:18:36 -212.072392 1.2020 MDMin: 41 22:18:37 -212.113848 0.8099 MDMin: 42 22:18:37 -212.165474 1.0610 MDMin: 43 22:18:37 -212.165121 0.5218 MDMin: 44 22:18:37 -212.165506 0.9776 MDMin: 45 22:18:38 -212.165403 1.0989 MDMin: 46 22:18:38 -212.165604 1.1020 MDMin: 47 22:18:38 -212.165401 1.2698 MDMin: 48 22:18:38 -212.165554 0.4242 MDMin: 49 22:18:39 -212.165530 0.9740 MDMin: 50 22:18:39 -212.165657 1.1987 MDMin: 51 22:18:39 -212.165582 1.0428 MDMin: 52 22:18:39 -212.165650 0.8708 MDMin: 53 22:18:40 -212.165556 1.1373 MDMin: 54 22:18:40 -212.165650 1.1890 MDMin: 55 22:18:40 -212.165562 0.9672 MDMin: 56 22:18:41 -212.165631 1.3055 MDMin: 57 22:18:41 -212.165556 1.3798 MDMin: 58 22:18:41 -212.165634 1.1907 MDMin: 59 22:18:41 -212.165558 1.2406 MDMin: 60 22:18:41 -212.165613 1.1319 MDMin: 61 22:18:42 -212.165547 1.2675 MDMin: 62 22:18:42 -212.165612 1.1152 MDMin: 63 22:18:42 -212.165537 0.8561 MDMin: 64 22:18:42 -212.165590 0.9024 MDMin: 65 22:18:42 -212.165531 1.0423 MDMin: 66 22:18:43 -212.165598 0.7408 MDMin: 67 22:18:43 -212.165523 0.6349 MDMin: 68 22:18:43 -212.165577 0.7721 MDMin: 69 22:18:43 -212.165522 0.7824 MDMin: 70 22:18:43 -212.165578 0.6231 MDMin: 71 22:18:44 -212.165514 0.5952 MDMin: 72 22:18:44 -212.165554 0.6600 MDMin: 73 22:18:44 -212.165513 0.6837 MDMin: 74 22:18:44 -212.165547 0.6272 MDMin: 75 22:18:44 -212.165511 0.5101 MDMin: 76 22:18:45 -212.165523 0.6009 MDMin: 77 22:18:45 -212.165506 0.6295 MDMin: 78 22:18:45 -212.165518 0.5762 MDMin: 79 22:18:45 -212.165503 0.4974 MDMin: 80 22:18:46 -212.165499 0.5414 MDMin: 81 22:18:46 -212.165494 0.5849 MDMin: 82 22:18:46 -212.165494 0.5509 MDMin: 83 22:18:46 -212.165493 0.4641 MDMin: 84 22:18:47 -212.165475 0.5073 MDMin: 85 22:18:47 -212.165483 0.5413 MDMin: 86 22:18:47 -212.165468 0.5367 MDMin: 87 22:18:47 -212.165484 0.4428 MDMin: 88 22:18:47 -212.165451 0.4854 MDMin: 89 22:18:48 -212.165476 0.5062 MDMin: 90 22:18:48 -212.165442 0.5237 MDMin: 91 22:18:48 -212.165479 0.4309 MDMin: 92 22:18:49 -212.165426 0.4655 MDMin: 93 22:18:49 -212.165471 0.4783 MDMin: 94 22:18:49 -212.165416 0.5034 MDMin: 95 22:18:50 -212.165472 0.4301 MDMin: 96 22:18:50 -212.165404 0.4452 MDMin: 97 22:18:50 -212.165464 0.4596 MDMin: 98 22:18:50 -212.165394 0.4870 MDMin: 99 22:18:51 -212.165464 0.4357 MDMin: 100 22:18:51 -212.165385 0.4391 MDMin: 101 22:18:51 -212.165456 0.4464 MDMin: 102 22:18:51 -212.165374 0.4839 MDMin: 103 22:18:52 -212.165456 0.4449 MDMin: 104 22:18:52 -212.165364 0.4534 MDMin: 105 22:18:52 -212.165451 0.4284 MDMin: 106 22:18:52 -212.165341 0.4817 MDMin: 107 22:18:53 -212.165442 0.6557 MDMin: 108 22:18:53 -212.165336 0.8606 MDMin: 109 22:18:53 -212.165419 0.5617 MDMin: 110 22:18:53 -212.165384 0.4560 MDMin: 111 22:18:54 -212.165364 0.4277 MDMin: 112 22:18:54 -212.165384 0.5440 MDMin: 113 22:18:54 -212.165362 0.6834 MDMin: 114 22:18:55 -212.165409 0.5715 MDMin: 115 22:18:55 -212.165330 0.5545 MDMin: 116 22:18:55 -212.165418 0.6732 MDMin: 117 22:18:56 -212.165311 0.8766 MDMin: 118 22:18:56 -212.165413 0.7923 MDMin: 119 22:18:56 -212.165342 0.4013 MDMin: 120 22:18:56 -212.165373 0.5707 MDMin: 121 22:18:56 -212.165340 0.6763 MDMin: 122 22:18:57 -212.165379 0.6089 MDMin: 123 22:18:57 -212.165358 0.3984 MDMin: 124 22:18:57 -212.165357 0.4752 MDMin: 125 22:18:58 -212.165350 0.6416 MDMin: 126 22:18:58 -212.165356 0.8033 MDMin: 127 22:18:58 -212.165362 0.7438 MDMin: 128 22:18:59 -212.165351 0.7611 MDMin: 129 22:18:59 -212.165357 0.7983 MDMin: 130 22:18:59 -212.165340 0.9785 MDMin: 131 22:19:00 -212.165361 0.9347 MDMin: 132 22:19:00 -212.165342 0.8738 MDMin: 133 22:19:01 -212.165360 0.8633 MDMin: 134 22:19:01 -212.165329 1.0648 MDMin: 135 22:19:01 -212.165361 1.0645 MDMin: 136 22:19:01 -212.165336 0.8994 MDMin: 137 22:19:02 -212.165359 0.9404 MDMin: 138 22:19:02 -212.165324 1.1669 MDMin: 139 22:19:02 -212.165361 1.1680 MDMin: 140 22:19:02 -212.165336 0.8156 MDMin: 141 22:19:03 -212.165357 0.9428 MDMin: 142 22:19:03 -212.165317 1.3205 MDMin: 143 22:19:03 -212.165363 1.2882 MDMin: 144 22:19:04 -212.165337 0.5877 MDMin: 145 22:19:04 -212.165350 0.9385 MDMin: 146 22:19:04 -212.165305 1.5560 MDMin: 147 22:19:04 -212.165369 1.4143 MDMin: 148 22:19:05 -212.165333 0.5819 MDMin: 149 22:19:05 -212.165317 0.7824 MDMin: 150 22:19:05 -212.165318 1.6857 MDMin: 151 22:19:05 -212.165358 1.4991 MDMin: 152 22:19:06 -212.165347 0.4126 MDMin: 153 22:19:06 -212.165267 1.1311 MDMin: 154 22:19:06 -212.165388 1.5170 MDMin: 155 22:19:06 -212.165322 0.4260 MDMin: 156 22:19:07 -212.165326 1.0772 MDMin: 157 22:19:07 -212.165350 1.7708 MDMin: 158 22:19:07 -212.165358 1.7471 MDMin: 159 22:19:08 -212.165361 1.6478 MDMin: 160 22:19:08 -212.165353 1.7826 MDMin: 161 22:19:09 -212.165361 1.6997 MDMin: 162 22:19:09 -212.165363 1.4042 MDMin: 163 22:19:09 -212.165363 1.5854 MDMin: 164 22:19:10 -212.165349 1.9447 MDMin: 165 22:19:10 -212.165376 1.6993 MDMin: 166 22:19:10 -212.165357 1.6760 MDMin: 167 22:19:11 -212.165376 1.7055 MDMin: 168 22:19:11 -212.165357 1.8030 MDMin: 169 22:19:11 -212.165382 1.7097 MDMin: 170 22:19:12 -212.165360 1.7439 MDMin: 171 22:19:12 -212.165383 1.7417 MDMin: 172 22:19:12 -212.165361 1.8172 MDMin: 173 22:19:13 -212.165389 1.7454 MDMin: 174 22:19:13 -212.165362 1.8422 MDMin: 175 22:19:13 -212.165394 1.7913 MDMin: 176 22:19:14 -212.165363 1.8758 MDMin: 177 22:19:14 -212.165400 1.7948 MDMin: 178 22:19:14 -212.165361 1.8725 MDMin: 179 22:19:14 -212.165408 1.6740 MDMin: 180 22:19:15 -212.165358 1.7929 MDMin: 181 22:19:15 -212.165413 1.6355 MDMin: 182 22:19:15 -212.165361 1.7000 MDMin: 183 22:19:16 -212.165423 1.2448 MDMin: 184 22:19:16 -212.165370 1.6011 MDMin: 185 22:19:16 -212.165409 2.1937 MDMin: 186 22:19:17 -212.165384 1.7481 MDMin: 187 22:19:17 -212.165426 0.8370 MDMin: 188 22:19:17 -212.165388 1.4093 MDMin: 189 22:19:18 -212.165403 2.0654 MDMin: 190 22:19:18 -212.165414 1.8200 MDMin: 191 22:19:18 -212.165416 1.8877 MDMin: 192 22:19:19 -212.165412 1.8732 MDMin: 193 22:19:19 -212.165428 1.6445 MDMin: 194 22:19:19 -212.165417 1.8092 MDMin: 195 22:19:20 -212.165426 1.9419 MDMin: 196 22:19:20 -212.165427 1.8425 MDMin: 197 22:19:20 -212.165434 1.7760 MDMin: 198 22:19:21 -212.165431 1.8337 MDMin: 199 22:19:21 -212.165439 1.8071 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 212.412456 Iterations: 19 Function evaluations: 38 Formation Energy: -0.369664840433 Migration Energy: -0.235602674023 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, -0.2211570148775479, -0.366092271796731] [7, -0.111561056589494, -0.3681170907393039] [8, -0.23560267402325508, -0.3696648404329892] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.2211570148775479, -0.111561056589494] Fitting Results: (array([ 0.07483837, -63.93500282]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.111561056589494, -0.23560267402325508] Fitting Results: (array([ -0.48735578, 128.89758987]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.2211570148775479, -0.111561056589494, -0.23560267402325508] Fitting Results: (array([-0.18087508, -2.70530223]), array([0.00917519]), 2, array([1.73205949, 0.00191729])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.366092271796731, -0.3681170907393039] Fitting Results: (array([-0.37156088, 1.18121879]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.3681170907393039, -0.3696648404329892] Fitting Results: (array([-0.37280613, 1.60834089]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.366092271796731, -0.3681170907393039, -0.3696648404329892] Fitting Results: (array([-0.37212728, 1.31684191]), array([4.5015094e-08]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [-0.48735577922905426, 0.3064807057950142] Vacancy Formation Energy: [-0.37280613123141554, 0.0006792961778818019] FIRE Uncertainty: 2.45768874834e-05 [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" -0.48735577922905426 "source-unit" "eV" "source-std-uncert-value" 0.3064807057950142 } "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" [ "sc" ] } "host-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } } { "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" -0.37280613123141554 "source-unit" "eV" "source-std-uncert-value" 0.0006792961778818019 } "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" [ "sc" ] } "host-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "host-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.4144954771619816 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.14937613904 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.14937613904 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.14937613904 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } ]