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: Re EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 hcp [2.760999915319496, 4.4560000036422585] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:41:26 -1990.832952 4.8215 MDMin: 1 12:41:26 -1992.084315 1.5901 MDMin: 2 12:41:26 -1992.369623 1.8031 MDMin: 3 12:41:26 -1992.480899 0.5458 MDMin: 4 12:41:27 -1992.513489 0.9633 MDMin: 5 12:41:27 -1992.534376 0.4190 MDMin: 6 12:41:27 -1992.545183 1.9865 MDMin: 7 12:41:28 -1992.550023 1.7992 MDMin: 8 12:41:28 -1992.552421 1.7825 MDMin: 9 12:41:29 -1992.554194 1.4798 MDMin: 10 12:41:29 -1992.555570 0.8958 MDMin: 11 12:41:30 -1992.556628 0.6165 MDMin: 12 12:41:30 -1992.557613 0.5347 MDMin: 13 12:41:30 -1992.558666 0.6024 MDMin: 14 12:41:30 -1992.559616 0.6632 MDMin: 15 12:41:31 -1992.560372 0.5797 MDMin: 16 12:41:31 -1992.560971 0.3947 MDMin: 17 12:41:32 -1992.561475 0.2248 MDMin: 18 12:41:33 -1992.562023 0.1947 MDMin: 19 12:41:33 -1992.562635 0.2692 MDMin: 20 12:41:34 -1992.563135 0.2870 MDMin: 21 12:41:34 -1992.563508 0.2090 MDMin: 22 12:41:35 -1992.563820 0.1123 MDMin: 23 12:41:35 -1992.564223 0.1326 MDMin: 24 12:41:36 -1992.564643 0.2035 MDMin: 25 12:41:37 -1992.564942 0.1866 MDMin: 26 12:41:37 -1992.565160 0.1019 MDMin: 27 12:41:38 -1992.565404 0.0798 MDMin: 28 12:41:38 -1992.565722 0.1420 MDMin: 29 12:41:39 -1992.565969 0.2394 MDMin: 30 12:41:39 -1992.566140 0.2421 MDMin: 31 12:41:40 -1992.566286 0.1883 MDMin: 32 12:41:41 -1992.566444 0.1924 MDMin: 33 12:41:42 -1992.566601 0.2158 MDMin: 34 12:41:42 -1992.566736 0.2052 MDMin: 35 12:41:43 -1992.566849 0.1490 MDMin: 36 12:41:43 -1992.566952 0.0992 MDMin: 37 12:41:44 -1992.567073 0.1055 MDMin: 38 12:41:44 -1992.567200 0.1348 MDMin: 39 12:41:45 -1992.567306 0.1417 MDMin: 40 12:41:45 -1992.567391 0.1011 MDMin: 41 12:41:46 -1992.567469 0.0694 MDMin: 42 12:41:47 -1992.567567 0.0805 MDMin: 43 12:41:47 -1992.567666 0.1128 MDMin: 44 12:41:48 -1992.567744 0.1094 MDMin: 45 12:41:50 -1992.567805 0.0718 MDMin: 46 12:41:51 -1992.567866 0.0511 MDMin: 47 12:41:52 -1992.567946 0.0729 MDMin: 48 12:41:53 -1992.568021 0.0985 MDMin: 49 12:41:54 -1992.568076 0.0873 MDMin: 50 12:41:54 -1992.568119 0.0479 MDMin: 51 12:41:54 -1992.568170 0.0443 MDMin: 52 12:41:54 -1992.568236 0.0703 MDMin: 53 12:41:55 -1992.568289 0.0879 MDMin: 54 12:41:55 -1992.568327 0.0638 MDMin: 55 12:41:56 -1992.568359 0.0325 MDMin: 56 12:41:57 -1992.568406 0.0421 MDMin: 57 12:41:57 -1992.568457 0.0718 MDMin: 58 12:41:58 -1992.568494 0.0754 MDMin: 59 12:41:59 -1992.568520 0.0413 MDMin: 60 12:41:59 -1992.568545 0.0243 MDMin: 61 12:42:00 -1992.568588 0.0421 MDMin: 62 12:42:01 -1992.568626 0.0707 MDMin: 63 12:42:01 -1992.568651 0.0616 MDMin: 64 12:42:02 -1992.568670 0.0293 MDMin: 65 12:42:03 -1992.568691 0.0225 MDMin: 66 12:42:03 -1992.568725 0.0414 MDMin: 67 12:42:04 -1992.568752 0.0608 MDMin: 68 12:42:05 -1992.568770 0.0463 MDMin: 69 12:42:06 -1992.568785 0.0220 MDMin: 70 12:42:07 -1992.568804 0.0233 MDMin: 71 12:42:07 -1992.568829 0.0414 MDMin: 72 12:42:08 -1992.568848 0.0498 MDMin: 73 12:42:09 -1992.568861 0.0312 MDMin: 74 12:42:10 -1992.568872 0.0148 MDMin: 75 12:42:10 -1992.568892 0.0238 MDMin: 76 12:42:11 -1992.568912 0.0440 MDMin: 77 12:42:12 -1992.568925 0.0424 MDMin: 78 12:42:12 -1992.568934 0.0199 MDMin: 79 12:42:13 -1992.568944 0.0126 MDMin: 80 12:42:14 -1992.568962 0.0240 MDMin: 81 12:42:15 -1992.568977 0.0408 MDMin: 82 12:42:16 -1992.568987 0.0338 MDMin: 83 12:42:17 -1992.568994 0.0159 MDMin: 84 12:42:18 -1992.569003 0.0125 MDMin: 85 12:42:18 -1992.569017 0.0231 MDMin: 86 12:42:19 -1992.569028 0.0336 MDMin: 87 12:42:20 -1992.569035 0.0249 MDMin: 88 12:42:21 -1992.569042 0.0117 MDMin: 89 12:42:22 -1992.569050 0.0135 MDMin: 90 12:42:23 -1992.569062 0.0238 MDMin: 91 12:42:23 -1992.569070 0.0273 MDMin: 92 12:42:24 -1992.569075 0.0161 MDMin: 93 12:42:25 -1992.569081 0.0085 MDMin: 94 12:42:26 -1992.569090 0.0138 MDMin: 95 12:42:26 -1992.569100 0.0251 MDMin: 96 12:42:27 -1992.569106 0.0232 MDMin: 97 12:42:28 -1992.569110 0.0111 MDMin: 98 12:42:29 -1992.569116 0.0076 MDMin: 99 12:42:29 -1992.569124 0.0140 MDMin: 100 12:42:30 -1992.569132 0.0226 MDMin: 101 12:42:31 -1992.569137 0.0181 MDMin: 102 12:42:32 -1992.569141 0.0087 MDMin: 103 12:42:32 -1992.569146 0.0080 MDMin: 104 12:42:33 -1992.569154 0.0138 MDMin: 105 12:42:34 -1992.569160 0.0184 MDMin: 106 12:42:35 -1992.569164 0.0127 MDMin: 107 12:42:36 -1992.569167 0.0065 MDMin: 108 12:42:37 -1992.569173 0.0085 MDMin: 109 12:42:38 -1992.569180 0.0148 MDMin: 110 12:42:39 -1992.569185 0.0153 MDMin: 111 12:42:39 -1992.569188 0.0080 MDMin: 112 12:42:41 -1992.569192 0.0054 MDMin: 113 12:42:42 -1992.569198 0.0091 MDMin: 114 12:42:42 -1992.569204 0.0147 MDMin: 115 12:42:43 -1992.569208 0.0123 MDMin: 116 12:42:44 -1992.569211 0.0062 MDMin: 117 12:42:45 -1992.569215 0.0056 MDMin: 118 12:42:46 -1992.569221 0.0092 MDMin: 119 12:42:47 -1992.569225 0.0124 MDMin: 120 12:42:48 -1992.569229 0.0090 MDMin: 121 12:42:48 -1992.569232 0.0049 MDMin: 122 12:42:49 -1992.569236 0.0059 MDMin: 123 12:42:50 -1992.569242 0.0098 MDMin: 124 12:42:50 -1992.569246 0.0104 MDMin: 125 12:42:51 -1992.569248 0.0060 MDMin: 126 12:42:52 -1992.569251 0.0042 MDMin: 127 12:42:53 -1992.569257 0.0062 MDMin: 128 12:42:54 -1992.569262 0.0100 MDMin: 129 12:42:55 -1992.569265 0.0087 MDMin: 130 12:42:56 -1992.569268 0.0048 MDMin: 131 12:42:56 -1992.569271 0.0042 MDMin: 132 12:42:57 -1992.569276 0.0064 MDMin: 133 12:42:58 -1992.569280 0.0087 MDMin: 134 12:42:59 -1992.569283 0.0067 MDMin: 135 12:43:00 -1992.569286 0.0040 MDMin: 136 12:43:01 -1992.569290 0.0045 MDMin: 137 12:43:02 -1992.569294 0.0068 MDMin: 138 12:43:02 -1992.569298 0.0074 MDMin: 139 12:43:03 -1992.569300 0.0048 MDMin: 140 12:43:04 -1992.569303 0.0036 MDMin: 141 12:43:05 -1992.569308 0.0046 MDMin: 142 12:43:06 -1992.569312 0.0071 MDMin: 143 12:43:07 -1992.569315 0.0065 MDMin: 144 12:43:08 -1992.569318 0.0039 MDMin: 145 12:43:08 -1992.569321 0.0035 MDMin: 146 12:43:09 -1992.569325 0.0049 MDMin: 147 12:43:10 -1992.569329 0.0065 MDMin: 148 12:43:10 -1992.569332 0.0052 MDMin: 149 12:43:11 -1992.569334 0.0034 MDMin: 150 12:43:12 -1992.569338 0.0037 MDMin: 151 12:43:13 -1992.569342 0.0051 MDMin: 152 12:43:14 -1992.569346 0.0057 MDMin: 153 12:43:16 -1992.569348 0.0040 MDMin: 154 12:43:17 -1992.569350 0.0032 MDMin: 155 12:43:18 -1992.569355 0.0038 MDMin: 156 12:43:18 -1992.569359 0.0055 MDMin: 157 12:43:19 -1992.569362 0.0051 MDMin: 158 12:43:19 -1992.569364 0.0034 MDMin: 159 12:43:20 -1992.569367 0.0031 MDMin: 160 12:43:21 -1992.569371 0.0041 MDMin: 161 12:43:21 -1992.569375 0.0052 MDMin: 162 12:43:22 -1992.569378 0.0043 MDMin: 163 12:43:23 -1992.569380 0.0031 MDMin: 164 12:43:24 -1992.569383 0.0033 MDMin: 165 12:43:25 -1992.569387 0.0043 MDMin: 166 12:43:26 -1992.569390 0.0048 MDMin: 167 12:43:27 -1992.569393 0.0035 MDMin: 168 12:43:27 -1992.569395 0.0029 MDMin: 169 12:43:29 -1992.569399 0.0034 MDMin: 170 12:43:30 -1992.569403 0.0046 MDMin: 171 12:43:30 -1992.569406 0.0044 MDMin: 172 12:43:31 -1992.569408 0.0031 MDMin: 173 12:43:32 -1992.569410 0.0029 MDMin: 174 12:43:33 -1992.569415 0.0036 MDMin: 175 12:43:34 -1992.569418 0.0045 MDMin: 176 12:43:34 -1992.569421 0.0038 MDMin: 177 12:43:35 -1992.569423 0.0029 MDMin: 178 12:43:36 -1992.569426 0.0030 MDMin: 179 12:43:36 -1992.569430 0.0039 MDMin: 180 12:43:37 -1992.569433 0.0042 MDMin: 181 12:43:38 -1992.569435 0.0032 MDMin: 182 12:43:39 -1992.569437 0.0028 MDMin: 183 12:43:39 -1992.569441 0.0031 MDMin: 184 12:43:39 -1992.569445 0.0041 MDMin: 185 12:43:40 -1992.569448 0.0039 MDMin: 186 12:43:40 -1992.569450 0.0029 MDMin: 187 12:43:40 -1992.569452 0.0028 MDMin: 188 12:43:41 -1992.569456 0.0034 MDMin: 189 12:43:42 -1992.569459 0.0040 MDMin: 190 12:43:43 -1992.569462 0.0034 MDMin: 191 12:43:43 -1992.569464 0.0027 MDMin: 192 12:43:44 -1992.569467 0.0029 MDMin: 193 12:43:44 -1992.569471 0.0037 MDMin: 194 12:43:45 -1992.569474 0.0039 MDMin: 195 12:43:46 -1992.569476 0.0029 MDMin: 196 12:43:46 -1992.569478 0.0026 MDMin: 197 12:43:47 -1992.569482 0.0030 MDMin: 198 12:43:48 -1992.569485 0.0039 MDMin: 199 12:43:48 -1992.569488 0.0036 MDMin: 200 12:43:49 -1992.569490 0.0027 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1992.556189 Iterations: 16 Function evaluations: 32 Formation Energy: 3.4876460227710595 Migration Energy: 3.426164430879453 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:43:52 -3452.291281 4.8241 MDMin: 1 12:43:53 -3453.543828 1.5886 MDMin: 2 12:43:54 -3453.828309 1.8042 MDMin: 3 12:43:54 -3453.940089 0.5504 MDMin: 4 12:43:55 -3453.970822 0.9651 MDMin: 5 12:43:56 -3453.992374 0.4269 MDMin: 6 12:43:57 -3454.003636 1.9967 MDMin: 7 12:43:58 -3454.008799 1.8730 MDMin: 8 12:43:59 -3454.011453 1.8390 MDMin: 9 12:44:00 -3454.013471 1.5539 MDMin: 10 12:44:00 -3454.015071 0.9647 MDMin: 11 12:44:01 -3454.016320 0.6776 MDMin: 12 12:44:02 -3454.017475 0.6075 MDMin: 13 12:44:02 -3454.018675 0.6515 MDMin: 14 12:44:03 -3454.019776 0.6895 MDMin: 15 12:44:04 -3454.020675 0.6005 MDMin: 16 12:44:04 -3454.021401 0.4143 MDMin: 17 12:44:05 -3454.022025 0.2510 MDMin: 18 12:44:06 -3454.022674 0.2209 MDMin: 19 12:44:06 -3454.023362 0.2763 MDMin: 20 12:44:07 -3454.023937 0.2815 MDMin: 21 12:44:08 -3454.024379 0.2100 MDMin: 22 12:44:08 -3454.024760 0.1311 MDMin: 23 12:44:09 -3454.025208 0.1428 MDMin: 24 12:44:09 -3454.025658 0.2009 MDMin: 25 12:44:10 -3454.025993 0.1811 MDMin: 26 12:44:11 -3454.026247 0.1086 MDMin: 27 12:44:11 -3454.026522 0.0897 MDMin: 28 12:44:12 -3454.026851 0.1459 MDMin: 29 12:44:13 -3454.027109 0.2315 MDMin: 30 12:44:14 -3454.027296 0.2359 MDMin: 31 12:44:14 -3454.027458 0.1982 MDMin: 32 12:44:15 -3454.027629 0.2080 MDMin: 33 12:44:16 -3454.027793 0.2268 MDMin: 34 12:44:16 -3454.027933 0.2073 MDMin: 35 12:44:17 -3454.028052 0.1460 MDMin: 36 12:44:18 -3454.028165 0.1039 MDMin: 37 12:44:18 -3454.028295 0.1134 MDMin: 38 12:44:19 -3454.028426 0.1393 MDMin: 39 12:44:20 -3454.028535 0.1380 MDMin: 40 12:44:20 -3454.028625 0.0974 MDMin: 41 12:44:21 -3454.028712 0.0738 MDMin: 42 12:44:22 -3454.028818 0.0887 MDMin: 43 12:44:23 -3454.028921 0.1160 MDMin: 44 12:44:23 -3454.029003 0.1062 MDMin: 45 12:44:24 -3454.029070 0.0704 MDMin: 46 12:44:25 -3454.029141 0.0582 MDMin: 47 12:44:25 -3454.029230 0.0818 MDMin: 48 12:44:25 -3454.029309 0.1008 MDMin: 49 12:44:26 -3454.029369 0.0838 MDMin: 50 12:44:27 -3454.029421 0.0501 MDMin: 51 12:44:28 -3454.029484 0.0537 MDMin: 52 12:44:29 -3454.029558 0.0793 MDMin: 53 12:44:30 -3454.029617 0.0893 MDMin: 54 12:44:31 -3454.029662 0.0611 MDMin: 55 12:44:31 -3454.029704 0.0393 MDMin: 56 12:44:32 -3454.029762 0.0524 MDMin: 57 12:44:33 -3454.029821 0.0798 MDMin: 58 12:44:34 -3454.029865 0.0752 MDMin: 59 12:44:35 -3454.029899 0.0429 MDMin: 60 12:44:35 -3454.029936 0.0342 MDMin: 61 12:44:36 -3454.029989 0.0560 MDMin: 62 12:44:37 -3454.030034 0.0754 MDMin: 63 12:44:38 -3454.030066 0.0596 MDMin: 64 12:44:38 -3454.030093 0.0290 MDMin: 65 12:44:39 -3454.030130 0.0354 MDMin: 66 12:44:40 -3454.030175 0.0609 MDMin: 67 12:44:41 -3454.030208 0.0686 MDMin: 68 12:44:42 -3454.030231 0.0403 MDMin: 69 12:44:43 -3454.030254 0.0230 MDMin: 70 12:44:44 -3454.030291 0.0374 MDMin: 71 12:44:44 -3454.030327 0.0644 MDMin: 72 12:44:45 -3454.030351 0.0583 MDMin: 73 12:44:46 -3454.030369 0.0274 MDMin: 74 12:44:46 -3454.030391 0.0220 MDMin: 75 12:44:47 -3454.030424 0.0416 MDMin: 76 12:44:47 -3454.030451 0.0596 MDMin: 77 12:44:48 -3454.030469 0.0446 MDMin: 78 12:44:48 -3454.030484 0.0204 MDMin: 79 12:44:49 -3454.030506 0.0250 MDMin: 80 12:44:49 -3454.030533 0.0449 MDMin: 81 12:44:50 -3454.030552 0.0513 MDMin: 82 12:44:51 -3454.030566 0.0295 MDMin: 83 12:44:51 -3454.030579 0.0160 MDMin: 84 12:44:52 -3454.030601 0.0269 MDMin: 85 12:44:53 -3454.030623 0.0484 MDMin: 86 12:44:54 -3454.030638 0.0441 MDMin: 87 12:44:55 -3454.030648 0.0205 MDMin: 88 12:44:56 -3454.030661 0.0155 MDMin: 89 12:44:56 -3454.030681 0.0297 MDMin: 90 12:44:58 -3454.030698 0.0445 MDMin: 91 12:44:59 -3454.030709 0.0342 MDMin: 92 12:45:00 -3454.030718 0.0157 MDMin: 93 12:45:00 -3454.030731 0.0178 MDMin: 94 12:45:01 -3454.030747 0.0320 MDMin: 95 12:45:01 -3454.030760 0.0381 MDMin: 96 12:45:02 -3454.030768 0.0230 MDMin: 97 12:45:02 -3454.030776 0.0118 MDMin: 98 12:45:04 -3454.030790 0.0193 MDMin: 99 12:45:04 -3454.030804 0.0354 MDMin: 100 12:45:05 -3454.030814 0.0332 MDMin: 101 12:45:06 -3454.030821 0.0155 MDMin: 102 12:45:07 -3454.030828 0.0113 MDMin: 103 12:45:08 -3454.030842 0.0215 MDMin: 104 12:45:08 -3454.030853 0.0333 MDMin: 105 12:45:09 -3454.030860 0.0260 MDMin: 106 12:45:09 -3454.030866 0.0120 MDMin: 107 12:45:10 -3454.030874 0.0129 MDMin: 108 12:45:11 -3454.030885 0.0231 MDMin: 109 12:45:12 -3454.030893 0.0283 MDMin: 110 12:45:13 -3454.030899 0.0178 MDMin: 111 12:45:14 -3454.030905 0.0089 MDMin: 112 12:45:15 -3454.030914 0.0140 MDMin: 113 12:45:16 -3454.030924 0.0260 MDMin: 114 12:45:16 -3454.030930 0.0250 MDMin: 115 12:45:17 -3454.030935 0.0117 MDMin: 116 12:45:19 -3454.030940 0.0083 MDMin: 117 12:45:19 -3454.030950 0.0156 MDMin: 118 12:45:20 -3454.030958 0.0249 MDMin: 119 12:45:21 -3454.030963 0.0198 MDMin: 120 12:45:22 -3454.030967 0.0093 MDMin: 121 12:45:23 -3454.030973 0.0095 MDMin: 122 12:45:24 -3454.030981 0.0168 MDMin: 123 12:45:25 -3454.030987 0.0212 MDMin: 124 12:45:25 -3454.030991 0.0138 MDMin: 125 12:45:26 -3454.030995 0.0068 MDMin: 126 12:45:26 -3454.031002 0.0103 MDMin: 127 12:45:27 -3454.031009 0.0191 MDMin: 128 12:45:28 -3454.031014 0.0188 MDMin: 129 12:45:28 -3454.031018 0.0089 MDMin: 130 12:45:29 -3454.031022 0.0064 MDMin: 131 12:45:30 -3454.031029 0.0116 MDMin: 132 12:45:31 -3454.031035 0.0187 MDMin: 133 12:45:32 -3454.031039 0.0150 MDMin: 134 12:45:32 -3454.031043 0.0072 MDMin: 135 12:45:33 -3454.031047 0.0072 MDMin: 136 12:45:33 -3454.031053 0.0124 MDMin: 137 12:45:34 -3454.031058 0.0159 MDMin: 138 12:45:36 -3454.031062 0.0106 MDMin: 139 12:45:36 -3454.031065 0.0055 MDMin: 140 12:45:37 -3454.031070 0.0078 MDMin: 141 12:45:38 -3454.031076 0.0141 MDMin: 142 12:45:38 -3454.031080 0.0141 MDMin: 143 12:45:39 -3454.031083 0.0068 MDMin: 144 12:45:40 -3454.031086 0.0051 MDMin: 145 12:45:40 -3454.031092 0.0089 MDMin: 146 12:45:41 -3454.031097 0.0140 MDMin: 147 12:45:42 -3454.031101 0.0112 MDMin: 148 12:45:43 -3454.031103 0.0056 MDMin: 149 12:45:43 -3454.031107 0.0057 MDMin: 150 12:45:44 -3454.031112 0.0096 MDMin: 151 12:45:45 -3454.031117 0.0119 MDMin: 152 12:45:46 -3454.031120 0.0080 MDMin: 153 12:45:47 -3454.031122 0.0044 MDMin: 154 12:45:48 -3454.031127 0.0061 MDMin: 155 12:45:48 -3454.031132 0.0109 MDMin: 156 12:45:49 -3454.031135 0.0107 MDMin: 157 12:45:50 -3454.031138 0.0054 MDMin: 158 12:45:51 -3454.031141 0.0042 MDMin: 159 12:45:51 -3454.031146 0.0068 MDMin: 160 12:45:52 -3454.031150 0.0107 MDMin: 161 12:45:53 -3454.031153 0.0086 MDMin: 162 12:45:53 -3454.031156 0.0046 MDMin: 163 12:45:54 -3454.031159 0.0046 MDMin: 164 12:45:55 -3454.031164 0.0074 MDMin: 165 12:45:55 -3454.031167 0.0092 MDMin: 166 12:45:56 -3454.031170 0.0063 MDMin: 167 12:45:57 -3454.031172 0.0037 MDMin: 168 12:45:58 -3454.031177 0.0049 MDMin: 169 12:45:58 -3454.031181 0.0084 MDMin: 170 12:45:59 -3454.031184 0.0083 MDMin: 171 12:46:00 -3454.031187 0.0044 MDMin: 172 12:46:01 -3454.031189 0.0036 MDMin: 173 12:46:01 -3454.031194 0.0055 MDMin: 174 12:46:02 -3454.031198 0.0083 MDMin: 175 12:46:03 -3454.031201 0.0067 MDMin: 176 12:46:03 -3454.031203 0.0038 MDMin: 177 12:46:04 -3454.031206 0.0039 MDMin: 178 12:46:05 -3454.031210 0.0059 MDMin: 179 12:46:05 -3454.031214 0.0072 MDMin: 180 12:46:06 -3454.031216 0.0051 MDMin: 181 12:46:06 -3454.031218 0.0033 MDMin: 182 12:46:07 -3454.031222 0.0041 MDMin: 183 12:46:08 -3454.031226 0.0067 MDMin: 184 12:46:08 -3454.031229 0.0066 MDMin: 185 12:46:08 -3454.031231 0.0037 MDMin: 186 12:46:09 -3454.031234 0.0032 MDMin: 187 12:46:10 -3454.031238 0.0046 MDMin: 188 12:46:11 -3454.031242 0.0066 MDMin: 189 12:46:11 -3454.031244 0.0054 MDMin: 190 12:46:12 -3454.031247 0.0033 MDMin: 191 12:46:13 -3454.031249 0.0034 MDMin: 192 12:46:14 -3454.031254 0.0050 MDMin: 193 12:46:14 -3454.031257 0.0058 MDMin: 194 12:46:15 -3454.031259 0.0042 MDMin: 195 12:46:16 -3454.031261 0.0030 MDMin: 196 12:46:17 -3454.031265 0.0036 MDMin: 197 12:46:17 -3454.031269 0.0055 MDMin: 198 12:46:18 -3454.031271 0.0054 MDMin: 199 12:46:19 -3454.031273 0.0033 MDMin: 200 12:46:20 -3454.031276 0.0030 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3454.017971 Iterations: 16 Function evaluations: 32 Formation Energy: 3.48716001053117 Migration Energy: 3.424869111995122 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:46:21 -5491.909894 4.8264 MDMin: 1 12:46:22 -5493.163481 1.5881 MDMin: 2 12:46:23 -5493.448030 1.8041 MDMin: 3 12:46:24 -5493.559726 0.5503 MDMin: 4 12:46:25 -5493.590067 0.9629 MDMin: 5 12:46:25 -5493.611431 0.4287 MDMin: 6 12:46:26 -5493.622566 1.9974 MDMin: 7 12:46:27 -5493.627659 1.8708 MDMin: 8 12:46:27 -5493.630324 1.8351 MDMin: 9 12:46:28 -5493.632374 1.5534 MDMin: 10 12:46:29 -5493.634021 0.9673 MDMin: 11 12:46:29 -5493.635326 0.6876 MDMin: 12 12:46:30 -5493.636547 0.6298 MDMin: 13 12:46:31 -5493.637820 0.6789 MDMin: 14 12:46:32 -5493.638998 0.7161 MDMin: 15 12:46:32 -5493.639975 0.6233 MDMin: 16 12:46:33 -5493.640775 0.4352 MDMin: 17 12:46:34 -5493.641473 0.2695 MDMin: 18 12:46:34 -5493.642197 0.2366 MDMin: 19 12:46:35 -5493.642964 0.2895 MDMin: 20 12:46:36 -5493.643618 0.2947 MDMin: 21 12:46:37 -5493.644132 0.2241 MDMin: 22 12:46:38 -5493.644578 0.1444 MDMin: 23 12:46:38 -5493.645090 0.1545 MDMin: 24 12:46:39 -5493.645607 0.2108 MDMin: 25 12:46:39 -5493.646001 0.1916 MDMin: 26 12:46:40 -5493.646305 0.1201 MDMin: 27 12:46:41 -5493.646628 0.1001 MDMin: 28 12:46:42 -5493.647004 0.1546 MDMin: 29 12:46:42 -5493.647304 0.2459 MDMin: 30 12:46:43 -5493.647523 0.2573 MDMin: 31 12:46:44 -5493.647714 0.2249 MDMin: 32 12:46:45 -5493.647908 0.2324 MDMin: 33 12:46:45 -5493.648092 0.2434 MDMin: 34 12:46:47 -5493.648250 0.2162 MDMin: 35 12:46:48 -5493.648385 0.1537 MDMin: 36 12:46:48 -5493.648515 0.1149 MDMin: 37 12:46:49 -5493.648661 0.1246 MDMin: 38 12:46:50 -5493.648803 0.1471 MDMin: 39 12:46:51 -5493.648922 0.1408 MDMin: 40 12:46:52 -5493.649021 0.1004 MDMin: 41 12:46:52 -5493.649119 0.0808 MDMin: 42 12:46:53 -5493.649233 0.0970 MDMin: 43 12:46:53 -5493.649341 0.1202 MDMin: 44 12:46:54 -5493.649427 0.1064 MDMin: 45 12:46:55 -5493.649500 0.0721 MDMin: 46 12:46:56 -5493.649578 0.0644 MDMin: 47 12:46:57 -5493.649671 0.0883 MDMin: 48 12:46:57 -5493.649751 0.1027 MDMin: 49 12:46:58 -5493.649814 0.0821 MDMin: 50 12:46:59 -5493.649870 0.0524 MDMin: 51 12:46:59 -5493.649938 0.0595 MDMin: 52 12:47:00 -5493.650013 0.0845 MDMin: 53 12:47:01 -5493.650073 0.0892 MDMin: 54 12:47:01 -5493.650119 0.0596 MDMin: 55 12:47:02 -5493.650165 0.0429 MDMin: 56 12:47:03 -5493.650227 0.0587 MDMin: 57 12:47:04 -5493.650286 0.0829 MDMin: 58 12:47:04 -5493.650331 0.0738 MDMin: 59 12:47:05 -5493.650367 0.0429 MDMin: 60 12:47:06 -5493.650409 0.0395 MDMin: 61 12:47:06 -5493.650464 0.0627 MDMin: 62 12:47:07 -5493.650509 0.0770 MDMin: 63 12:47:08 -5493.650543 0.0571 MDMin: 64 12:47:09 -5493.650572 0.0315 MDMin: 65 12:47:10 -5493.650614 0.0415 MDMin: 66 12:47:11 -5493.650661 0.0669 MDMin: 67 12:47:12 -5493.650695 0.0691 MDMin: 68 12:47:12 -5493.650721 0.0393 MDMin: 69 12:47:13 -5493.650748 0.0279 MDMin: 70 12:47:14 -5493.650788 0.0452 MDMin: 71 12:47:14 -5493.650825 0.0681 MDMin: 72 12:47:15 -5493.650852 0.0568 MDMin: 73 12:47:16 -5493.650872 0.0269 MDMin: 74 12:47:16 -5493.650900 0.0288 MDMin: 75 12:47:17 -5493.650937 0.0526 MDMin: 76 12:47:18 -5493.650965 0.0634 MDMin: 77 12:47:19 -5493.650985 0.0407 MDMin: 78 12:47:20 -5493.651003 0.0200 MDMin: 79 12:47:20 -5493.651033 0.0323 MDMin: 80 12:47:21 -5493.651065 0.0584 MDMin: 81 12:47:22 -5493.651086 0.0573 MDMin: 82 12:47:23 -5493.651102 0.0261 MDMin: 83 12:47:24 -5493.651119 0.0196 MDMin: 84 12:47:25 -5493.651149 0.0371 MDMin: 85 12:47:25 -5493.651173 0.0581 MDMin: 86 12:47:26 -5493.651190 0.0453 MDMin: 87 12:47:27 -5493.651203 0.0209 MDMin: 88 12:47:27 -5493.651222 0.0225 MDMin: 89 12:47:28 -5493.651246 0.0415 MDMin: 90 12:47:29 -5493.651265 0.0505 MDMin: 91 12:47:30 -5493.651278 0.0322 MDMin: 92 12:47:30 -5493.651290 0.0156 MDMin: 93 12:47:31 -5493.651310 0.0254 MDMin: 94 12:47:32 -5493.651332 0.0468 MDMin: 95 12:47:32 -5493.651346 0.0458 MDMin: 96 12:47:33 -5493.651357 0.0208 MDMin: 97 12:47:33 -5493.651369 0.0155 MDMin: 98 12:47:35 -5493.651389 0.0295 MDMin: 99 12:47:36 -5493.651406 0.0465 MDMin: 100 12:47:37 -5493.651417 0.0362 MDMin: 101 12:47:38 -5493.651426 0.0167 MDMin: 102 12:47:39 -5493.651439 0.0180 MDMin: 103 12:47:40 -5493.651456 0.0332 MDMin: 104 12:47:41 -5493.651469 0.0404 MDMin: 105 12:47:41 -5493.651478 0.0256 MDMin: 106 12:47:42 -5493.651486 0.0126 MDMin: 107 12:47:43 -5493.651501 0.0205 MDMin: 108 12:47:44 -5493.651516 0.0376 MDMin: 109 12:47:45 -5493.651526 0.0365 MDMin: 110 12:47:46 -5493.651533 0.0166 MDMin: 111 12:47:47 -5493.651542 0.0126 MDMin: 112 12:47:48 -5493.651556 0.0238 MDMin: 113 12:47:49 -5493.651568 0.0371 MDMin: 114 12:47:49 -5493.651576 0.0287 MDMin: 115 12:47:50 -5493.651582 0.0132 MDMin: 116 12:47:51 -5493.651592 0.0147 MDMin: 117 12:47:51 -5493.651604 0.0270 MDMin: 118 12:47:52 -5493.651613 0.0323 MDMin: 119 12:47:53 -5493.651620 0.0200 MDMin: 120 12:47:54 -5493.651626 0.0102 MDMin: 121 12:47:55 -5493.651637 0.0168 MDMin: 122 12:47:56 -5493.651647 0.0304 MDMin: 123 12:47:57 -5493.651655 0.0289 MDMin: 124 12:47:57 -5493.651660 0.0132 MDMin: 125 12:47:58 -5493.651667 0.0105 MDMin: 126 12:47:59 -5493.651677 0.0195 MDMin: 127 12:47:59 -5493.651686 0.0296 MDMin: 128 12:48:00 -5493.651692 0.0224 MDMin: 129 12:48:01 -5493.651697 0.0104 MDMin: 130 12:48:02 -5493.651704 0.0122 MDMin: 131 12:48:02 -5493.651713 0.0223 MDMin: 132 12:48:03 -5493.651720 0.0258 MDMin: 133 12:48:04 -5493.651725 0.0154 MDMin: 134 12:48:05 -5493.651730 0.0084 MDMin: 135 12:48:05 -5493.651738 0.0139 MDMin: 136 12:48:06 -5493.651746 0.0247 MDMin: 137 12:48:07 -5493.651752 0.0228 MDMin: 138 12:48:08 -5493.651756 0.0105 MDMin: 139 12:48:09 -5493.651761 0.0088 MDMin: 140 12:48:10 -5493.651769 0.0162 MDMin: 141 12:48:10 -5493.651776 0.0235 MDMin: 142 12:48:11 -5493.651781 0.0174 MDMin: 143 12:48:12 -5493.651784 0.0082 MDMin: 144 12:48:12 -5493.651790 0.0103 MDMin: 145 12:48:13 -5493.651798 0.0187 MDMin: 146 12:48:13 -5493.651803 0.0207 MDMin: 147 12:48:13 -5493.651807 0.0116 MDMin: 148 12:48:15 -5493.651811 0.0070 MDMin: 149 12:48:15 -5493.651818 0.0118 MDMin: 150 12:48:16 -5493.651824 0.0201 MDMin: 151 12:48:17 -5493.651829 0.0178 MDMin: 152 12:48:18 -5493.651832 0.0083 MDMin: 153 12:48:18 -5493.651836 0.0076 MDMin: 154 12:48:19 -5493.651843 0.0136 MDMin: 155 12:48:20 -5493.651848 0.0187 MDMin: 156 12:48:21 -5493.651852 0.0133 MDMin: 157 12:48:21 -5493.651855 0.0064 MDMin: 158 12:48:22 -5493.651860 0.0087 MDMin: 159 12:48:23 -5493.651866 0.0158 MDMin: 160 12:48:23 -5493.651871 0.0166 MDMin: 161 12:48:24 -5493.651874 0.0086 MDMin: 162 12:48:25 -5493.651877 0.0059 MDMin: 163 12:48:25 -5493.651883 0.0101 MDMin: 164 12:48:26 -5493.651888 0.0165 MDMin: 165 12:48:27 -5493.651892 0.0139 MDMin: 166 12:48:27 -5493.651895 0.0066 MDMin: 167 12:48:28 -5493.651899 0.0066 MDMin: 168 12:48:29 -5493.651904 0.0115 MDMin: 169 12:48:29 -5493.651908 0.0149 MDMin: 170 12:48:30 -5493.651912 0.0101 MDMin: 171 12:48:30 -5493.651914 0.0051 MDMin: 172 12:48:30 -5493.651919 0.0074 MDMin: 173 12:48:30 -5493.651924 0.0135 MDMin: 174 12:48:30 -5493.651928 0.0135 MDMin: 175 12:48:31 -5493.651931 0.0065 MDMin: 176 12:48:31 -5493.651934 0.0050 MDMin: 177 12:48:32 -5493.651939 0.0087 MDMin: 178 12:48:33 -5493.651943 0.0137 MDMin: 179 12:48:34 -5493.651947 0.0108 MDMin: 180 12:48:35 -5493.651949 0.0054 MDMin: 181 12:48:36 -5493.651953 0.0057 MDMin: 182 12:48:36 -5493.651957 0.0098 MDMin: 183 12:48:37 -5493.651961 0.0119 MDMin: 184 12:48:37 -5493.651964 0.0078 MDMin: 185 12:48:38 -5493.651966 0.0043 MDMin: 186 12:48:39 -5493.651971 0.0063 MDMin: 187 12:48:39 -5493.651975 0.0111 MDMin: 188 12:48:40 -5493.651979 0.0108 MDMin: 189 12:48:41 -5493.651981 0.0053 MDMin: 190 12:48:42 -5493.651984 0.0044 MDMin: 191 12:48:43 -5493.651988 0.0074 MDMin: 192 12:48:43 -5493.651992 0.0110 MDMin: 193 12:48:44 -5493.651995 0.0085 MDMin: 194 12:48:45 -5493.651997 0.0044 MDMin: 195 12:48:45 -5493.652001 0.0050 MDMin: 196 12:48:46 -5493.652005 0.0084 MDMin: 197 12:48:46 -5493.652008 0.0097 MDMin: 198 12:48:46 -5493.652011 0.0060 MDMin: 199 12:48:47 -5493.652013 0.0038 MDMin: 200 12:48:47 -5493.652017 0.0056 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5493.638708 Iterations: 16 Function evaluations: 32 Formation Energy: 3.4869271500319883 Migration Energy: 3.424364558135494 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 3.426164430879453, 3.4876460227710595] [6, 3.424869111995122, 3.48716001053117] [7, 3.424364558135494, 3.4869271500319883] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.426164430879453, 3.424869111995122] Fitting Results: (array([3.42308983, 0.38432538]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.424869111995122, 3.424364558135494] Fitting Results: (array([3.42350642, 0.29434162]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.426164430879453, 3.424869111995122, 3.424364558135494] Fitting Results: (array([3.42327658, 0.35820634]), array([6.73139383e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.4876460227710595, 3.48716001053117] Fitting Results: (array([3.48649241, 0.14420143]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.48716001053117, 3.4869271500319883] Fitting Results: (array([3.4865311 , 0.13584385]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.4876460227710595, 3.48716001053117, 3.4869271500319883] Fitting Results: (array([3.48650976, 0.14177553]), array([5.80682126e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [3.423506419287623, 0.0002298345279272418] Vacancy Formation Energy: [3.4865311038286575, 2.1346761708951334e-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" 3.423506419287623 "source-unit" "eV" "source-std-uncert-value" 0.0002298345279272418 } "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" [ "hcp" ] } "host-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } } { "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" 3.4865311038286575 "source-unit" "eV" "source-std-uncert-value" 2.1346761708951334e-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" [ "hcp" ] } "host-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.059999999037814 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Re" ] } } ]