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: W EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 bcc [3.139999896287918] 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 12:07:22 -2210.093241 2.6354 MDMin: 1 12:07:23 -2210.501715 0.8366 MDMin: 2 12:07:23 -2210.713214 1.0751 MDMin: 3 12:07:24 -2210.740889 1.7445 MDMin: 4 12:07:25 -2210.745051 0.6151 MDMin: 5 12:07:25 -2210.748377 0.7054 MDMin: 6 12:07:26 -2210.749625 0.4331 MDMin: 7 12:07:27 -2210.750645 0.4607 MDMin: 8 12:07:27 -2210.751501 0.5465 MDMin: 9 12:07:29 -2210.752097 0.5028 MDMin: 10 12:07:30 -2210.752500 0.3362 MDMin: 11 12:07:30 -2210.752797 0.1790 MDMin: 12 12:07:30 -2210.753099 0.1479 MDMin: 13 12:07:31 -2210.753434 0.2223 MDMin: 14 12:07:32 -2210.753662 0.2495 MDMin: 15 12:07:32 -2210.753805 0.1424 MDMin: 16 12:07:33 -2210.753918 0.0665 MDMin: 17 12:07:34 -2210.754090 0.0995 MDMin: 18 12:07:34 -2210.754238 0.1708 MDMin: 19 12:07:35 -2210.754319 0.1354 MDMin: 20 12:07:36 -2210.754374 0.0589 MDMin: 21 12:07:36 -2210.754435 0.0415 MDMin: 22 12:07:36 -2210.754522 0.0813 MDMin: 23 12:07:37 -2210.754579 0.1107 MDMin: 24 12:07:38 -2210.754612 0.0665 MDMin: 25 12:07:39 -2210.754637 0.0248 MDMin: 26 12:07:40 -2210.754678 0.0397 MDMin: 27 12:07:41 -2210.754718 0.0738 MDMin: 28 12:07:41 -2210.754739 0.0659 MDMin: 29 12:07:42 -2210.754752 0.0246 MDMin: 30 12:07:43 -2210.754768 0.0190 MDMin: 31 12:07:44 -2210.754792 0.0372 MDMin: 32 12:07:44 -2210.754808 0.0559 MDMin: 33 12:07:46 -2210.754817 0.0318 MDMin: 34 12:07:47 -2210.754824 0.0130 MDMin: 35 12:07:47 -2210.754835 0.0194 MDMin: 36 12:07:47 -2210.754847 0.0389 MDMin: 37 12:07:48 -2210.754853 0.0339 MDMin: 38 12:07:49 -2210.754857 0.0135 MDMin: 39 12:07:50 -2210.754862 0.0102 MDMin: 40 12:07:51 -2210.754870 0.0216 MDMin: 41 12:07:52 -2210.754875 0.0304 MDMin: 42 12:07:53 -2210.754878 0.0184 MDMin: 43 12:07:54 -2210.754880 0.0067 MDMin: 44 12:07:54 -2210.754885 0.0120 MDMin: 45 12:07:55 -2210.754889 0.0245 MDMin: 46 12:07:56 -2210.754892 0.0229 MDMin: 47 12:07:57 -2210.754893 0.0084 MDMin: 48 12:07:58 -2210.754895 0.0077 MDMin: 49 12:07:58 -2210.754898 0.0154 MDMin: 50 12:07:59 -2210.754901 0.0226 MDMin: 51 12:08:00 -2210.754902 0.0142 MDMin: 52 12:08:01 -2210.754903 0.0091 MDMin: 53 12:08:01 -2210.754906 0.0096 MDMin: 54 12:08:02 -2210.754908 0.0215 MDMin: 55 12:08:03 -2210.754909 0.0214 MDMin: 56 12:08:04 -2210.754910 0.0110 MDMin: 57 12:08:05 -2210.754912 0.0114 MDMin: 58 12:08:06 -2210.754914 0.0162 MDMin: 59 12:08:07 -2210.754915 0.0237 MDMin: 60 12:08:07 -2210.754916 0.0163 MDMin: 61 12:08:08 -2210.754917 0.0134 MDMin: 62 12:08:09 -2210.754918 0.0141 MDMin: 63 12:08:09 -2210.754920 0.0272 MDMin: 64 12:08:10 -2210.754921 0.0300 MDMin: 65 12:08:10 -2210.754922 0.0160 MDMin: 66 12:08:11 -2210.754923 0.0169 MDMin: 67 12:08:12 -2210.754924 0.0337 MDMin: 68 12:08:12 -2210.754925 0.0514 MDMin: 69 12:08:13 -2210.754926 0.0503 MDMin: 70 12:08:14 -2210.754927 0.0417 MDMin: 71 12:08:14 -2210.754927 0.0312 MDMin: 72 12:08:14 -2210.754928 0.0336 MDMin: 73 12:08:16 -2210.754929 0.0477 MDMin: 74 12:08:17 -2210.754930 0.0608 MDMin: 75 12:08:17 -2210.754930 0.0616 MDMin: 76 12:08:19 -2210.754931 0.0491 MDMin: 77 12:08:20 -2210.754932 0.0364 MDMin: 78 12:08:20 -2210.754932 0.0368 MDMin: 79 12:08:21 -2210.754933 0.0502 MDMin: 80 12:08:22 -2210.754934 0.0640 MDMin: 81 12:08:23 -2210.754934 0.0661 MDMin: 82 12:08:25 -2210.754935 0.0544 MDMin: 83 12:08:26 -2210.754935 0.0412 MDMin: 84 12:08:27 -2210.754936 0.0400 MDMin: 85 12:08:28 -2210.754937 0.0527 MDMin: 86 12:08:31 -2210.754937 0.0670 MDMin: 87 12:08:32 -2210.754938 0.0704 MDMin: 88 12:08:32 -2210.754938 0.0596 MDMin: 89 12:08:33 -2210.754939 0.0459 MDMin: 90 12:08:34 -2210.754939 0.0435 MDMin: 91 12:08:35 -2210.754940 0.0554 MDMin: 92 12:08:36 -2210.754941 0.0702 MDMin: 93 12:08:37 -2210.754941 0.0747 MDMin: 94 12:08:38 -2210.754942 0.0647 MDMin: 95 12:08:39 -2210.754942 0.0508 MDMin: 96 12:08:41 -2210.754942 0.0472 MDMin: 97 12:08:42 -2210.754943 0.0584 MDMin: 98 12:08:43 -2210.754943 0.0736 MDMin: 99 12:08:46 -2210.754944 0.0792 MDMin: 100 12:08:47 -2210.754944 0.0700 MDMin: 101 12:08:48 -2210.754945 0.0561 MDMin: 102 12:08:49 -2210.754945 0.0514 MDMin: 103 12:08:50 -2210.754945 0.0619 MDMin: 104 12:08:51 -2210.754946 0.0774 MDMin: 105 12:08:53 -2210.754946 0.0840 MDMin: 106 12:08:53 -2210.754947 0.0757 MDMin: 107 12:08:54 -2210.754947 0.0618 MDMin: 108 12:08:55 -2210.754947 0.0562 MDMin: 109 12:08:56 -2210.754947 0.0661 MDMin: 110 12:08:58 -2210.754948 0.0818 MDMin: 111 12:08:58 -2210.754948 0.0894 MDMin: 112 12:09:00 -2210.754948 0.0821 MDMin: 113 12:09:01 -2210.754949 0.0683 MDMin: 114 12:09:03 -2210.754949 0.0619 MDMin: 115 12:09:04 -2210.754949 0.0711 MDMin: 116 12:09:05 -2210.754949 0.0871 MDMin: 117 12:09:06 -2210.754949 0.0957 MDMin: 118 12:09:07 -2210.754950 0.0895 MDMin: 119 12:09:08 -2210.754950 0.0759 MDMin: 120 12:09:08 -2210.754950 0.0688 MDMin: 121 12:09:09 -2210.754950 0.0773 MDMin: 122 12:09:10 -2210.754950 0.0934 MDMin: 123 12:09:11 -2210.754950 0.1032 MDMin: 124 12:09:11 -2210.754950 0.0980 MDMin: 125 12:09:12 -2210.754951 0.0848 MDMin: 126 12:09:13 -2210.754951 0.0770 MDMin: 127 12:09:14 -2210.754951 0.0847 MDMin: 128 12:09:14 -2210.754951 0.1010 MDMin: 129 12:09:15 -2210.754951 0.1118 MDMin: 130 12:09:16 -2210.754951 0.1078 MDMin: 131 12:09:17 -2210.754951 0.0950 MDMin: 132 12:09:18 -2210.754951 0.0865 MDMin: 133 12:09:19 -2210.754951 0.0935 MDMin: 134 12:09:20 -2210.754951 0.1098 MDMin: 135 12:09:20 -2210.754951 0.1216 MDMin: 136 12:09:21 -2210.754950 0.1188 MDMin: 137 12:09:22 -2210.754950 0.1065 MDMin: 138 12:09:23 -2210.754950 0.0973 MDMin: 139 12:09:24 -2210.754950 0.1035 MDMin: 140 12:09:25 -2210.754950 0.1196 MDMin: 141 12:09:26 -2210.754950 0.1322 MDMin: 142 12:09:27 -2210.754950 0.1304 MDMin: 143 12:09:29 -2210.754949 0.1184 MDMin: 144 12:09:30 -2210.754949 0.1084 MDMin: 145 12:09:31 -2210.754949 0.1135 MDMin: 146 12:09:32 -2210.754949 0.1291 MDMin: 147 12:09:33 -2210.754949 0.1421 MDMin: 148 12:09:35 -2210.754948 0.1409 MDMin: 149 12:09:37 -2210.754948 0.1290 MDMin: 150 12:09:38 -2210.754948 0.1179 MDMin: 151 12:09:39 -2210.754947 0.1217 MDMin: 152 12:09:40 -2210.754947 0.1365 MDMin: 153 12:09:41 -2210.754947 0.1495 MDMin: 154 12:09:42 -2210.754946 0.1486 MDMin: 155 12:09:43 -2210.754946 0.1365 MDMin: 156 12:09:44 -2210.754946 0.1243 MDMin: 157 12:09:45 -2210.754945 0.1267 MDMin: 158 12:09:46 -2210.754945 0.1406 MDMin: 159 12:09:47 -2210.754944 0.1533 MDMin: 160 12:09:48 -2210.754944 0.1522 MDMin: 161 12:09:48 -2210.754943 0.1397 MDMin: 162 12:09:50 -2210.754943 0.1263 MDMin: 163 12:09:51 -2210.754942 0.1274 MDMin: 164 12:09:52 -2210.754942 0.1402 MDMin: 165 12:09:53 -2210.754941 0.1523 MDMin: 166 12:09:55 -2210.754941 0.1509 MDMin: 167 12:09:56 -2210.754940 0.1378 MDMin: 168 12:09:57 -2210.754940 0.1234 MDMin: 169 12:09:58 -2210.754939 0.1232 MDMin: 170 12:09:59 -2210.754938 0.1349 MDMin: 171 12:10:00 -2210.754938 0.1465 MDMin: 172 12:10:02 -2210.754937 0.1447 MDMin: 173 12:10:02 -2210.754937 0.1311 MDMin: 174 12:10:03 -2210.754936 0.1159 MDMin: 175 12:10:04 -2210.754935 0.1147 MDMin: 176 12:10:04 -2210.754935 0.1256 MDMin: 177 12:10:05 -2210.754934 0.1367 MDMin: 178 12:10:06 -2210.754933 0.1347 MDMin: 179 12:10:07 -2210.754932 0.1208 MDMin: 180 12:10:07 -2210.754932 0.1051 MDMin: 181 12:10:08 -2210.754931 0.1033 MDMin: 182 12:10:09 -2210.754930 0.1136 MDMin: 183 12:10:09 -2210.754929 0.1244 MDMin: 184 12:10:10 -2210.754929 0.1224 MDMin: 185 12:10:11 -2210.754928 0.1084 MDMin: 186 12:10:12 -2210.754927 0.0926 MDMin: 187 12:10:14 -2210.754926 0.0904 MDMin: 188 12:10:15 -2210.754925 0.1005 MDMin: 189 12:10:16 -2210.754924 0.1112 MDMin: 190 12:10:17 -2210.754924 0.1095 MDMin: 191 12:10:18 -2210.754923 0.0957 MDMin: 192 12:10:20 -2210.754922 0.0800 MDMin: 193 12:10:20 -2210.754921 0.0775 MDMin: 194 12:10:21 -2210.754920 0.0875 MDMin: 195 12:10:22 -2210.754919 0.0981 MDMin: 196 12:10:24 -2210.754918 0.0968 MDMin: 197 12:10:25 -2210.754917 0.0833 MDMin: 198 12:10:26 -2210.754916 0.0678 MDMin: 199 12:10:27 -2210.754915 0.0651 MDMin: 200 12:10:28 -2210.754914 0.0750 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.753624 Iterations: 17 Function evaluations: 34 Formation Energy: 3.4852128185330002 Migration Energy: 1.8561843894021877 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:31 -3829.890315 2.6353 MDMin: 1 12:10:32 -3830.298692 0.8366 MDMin: 2 12:10:33 -3830.509942 1.0731 MDMin: 3 12:10:33 -3830.537633 1.7421 MDMin: 4 12:10:34 -3830.541819 0.6200 MDMin: 5 12:10:35 -3830.545093 0.6869 MDMin: 6 12:10:36 -3830.546347 0.4279 MDMin: 7 12:10:37 -3830.547378 0.4575 MDMin: 8 12:10:39 -3830.548240 0.5476 MDMin: 9 12:10:39 -3830.548839 0.5030 MDMin: 10 12:10:41 -3830.549247 0.3361 MDMin: 11 12:10:42 -3830.549551 0.1805 MDMin: 12 12:10:43 -3830.549863 0.1494 MDMin: 13 12:10:44 -3830.550212 0.2255 MDMin: 14 12:10:45 -3830.550456 0.2542 MDMin: 15 12:10:46 -3830.550612 0.1499 MDMin: 16 12:10:47 -3830.550737 0.0699 MDMin: 17 12:10:48 -3830.550929 0.1041 MDMin: 18 12:10:49 -3830.551102 0.1791 MDMin: 19 12:10:50 -3830.551201 0.1483 MDMin: 20 12:10:52 -3830.551268 0.0645 MDMin: 21 12:10:52 -3830.551345 0.0471 MDMin: 22 12:10:52 -3830.551457 0.0915 MDMin: 23 12:10:53 -3830.551534 0.1263 MDMin: 24 12:10:55 -3830.551580 0.0791 MDMin: 25 12:10:56 -3830.551617 0.0299 MDMin: 26 12:10:58 -3830.551676 0.0469 MDMin: 27 12:10:59 -3830.551736 0.0890 MDMin: 28 12:11:01 -3830.551770 0.0827 MDMin: 29 12:11:01 -3830.551792 0.0311 MDMin: 30 12:11:02 -3830.551818 0.0246 MDMin: 31 12:11:04 -3830.551859 0.0488 MDMin: 32 12:11:06 -3830.551887 0.0731 MDMin: 33 12:11:07 -3830.551903 0.0432 MDMin: 34 12:11:08 -3830.551916 0.0176 MDMin: 35 12:11:09 -3830.551939 0.0267 MDMin: 36 12:11:11 -3830.551961 0.0537 MDMin: 37 12:11:12 -3830.551974 0.0482 MDMin: 38 12:11:14 -3830.551982 0.0191 MDMin: 39 12:11:15 -3830.551993 0.0148 MDMin: 40 12:11:16 -3830.552008 0.0309 MDMin: 41 12:11:17 -3830.552020 0.0437 MDMin: 42 12:11:18 -3830.552026 0.0264 MDMin: 43 12:11:19 -3830.552031 0.0095 MDMin: 44 12:11:19 -3830.552041 0.0170 MDMin: 45 12:11:20 -3830.552051 0.0348 MDMin: 46 12:11:21 -3830.552056 0.0318 MDMin: 47 12:11:22 -3830.552060 0.0115 MDMin: 48 12:11:23 -3830.552064 0.0101 MDMin: 49 12:11:25 -3830.552071 0.0202 MDMin: 50 12:11:25 -3830.552076 0.0295 MDMin: 51 12:11:27 -3830.552079 0.0173 MDMin: 52 12:11:28 -3830.552082 0.0069 MDMin: 53 12:11:29 -3830.552087 0.0115 MDMin: 54 12:11:30 -3830.552091 0.0256 MDMin: 55 12:11:31 -3830.552094 0.0235 MDMin: 56 12:11:32 -3830.552096 0.0087 MDMin: 57 12:11:34 -3830.552098 0.0084 MDMin: 58 12:11:35 -3830.552102 0.0164 MDMin: 59 12:11:36 -3830.552105 0.0235 MDMin: 60 12:11:37 -3830.552106 0.0148 MDMin: 61 12:11:39 -3830.552108 0.0098 MDMin: 62 12:11:40 -3830.552110 0.0120 MDMin: 63 12:11:41 -3830.552113 0.0282 MDMin: 64 12:11:41 -3830.552115 0.0309 MDMin: 65 12:11:42 -3830.552116 0.0149 MDMin: 66 12:11:44 -3830.552117 0.0185 MDMin: 67 12:11:45 -3830.552119 0.0415 MDMin: 68 12:11:46 -3830.552120 0.0658 MDMin: 69 12:11:47 -3830.552121 0.0686 MDMin: 70 12:11:47 -3830.552122 0.0490 MDMin: 71 12:11:48 -3830.552123 0.0353 MDMin: 72 12:11:49 -3830.552124 0.0325 MDMin: 73 12:11:50 -3830.552125 0.0433 MDMin: 74 12:11:51 -3830.552126 0.0573 MDMin: 75 12:11:53 -3830.552127 0.0620 MDMin: 76 12:11:54 -3830.552128 0.0532 MDMin: 77 12:11:55 -3830.552129 0.0396 MDMin: 78 12:11:56 -3830.552129 0.0350 MDMin: 79 12:11:56 -3830.552130 0.0445 MDMin: 80 12:11:57 -3830.552131 0.0589 MDMin: 81 12:11:58 -3830.552132 0.0655 MDMin: 82 12:11:58 -3830.552133 0.0584 MDMin: 83 12:11:59 -3830.552133 0.0451 MDMin: 84 12:11:59 -3830.552134 0.0388 MDMin: 85 12:11:59 -3830.552135 0.0469 MDMin: 86 12:12:00 -3830.552136 0.0615 MDMin: 87 12:12:01 -3830.552136 0.0696 MDMin: 88 12:12:02 -3830.552137 0.0642 MDMin: 89 12:12:03 -3830.552137 0.0511 MDMin: 90 12:12:04 -3830.552138 0.0434 MDMin: 91 12:12:04 -3830.552139 0.0501 MDMin: 92 12:12:06 -3830.552139 0.0646 MDMin: 93 12:12:07 -3830.552140 0.0740 MDMin: 94 12:12:08 -3830.552141 0.0701 MDMin: 95 12:12:08 -3830.552141 0.0574 MDMin: 96 12:12:09 -3830.552142 0.0485 MDMin: 97 12:12:10 -3830.552142 0.0538 MDMin: 98 12:12:10 -3830.552143 0.0680 MDMin: 99 12:12:11 -3830.552143 0.0787 MDMin: 100 12:12:12 -3830.552144 0.0762 MDMin: 101 12:12:12 -3830.552144 0.0641 MDMin: 102 12:12:13 -3830.552145 0.0541 MDMin: 103 12:12:14 -3830.552145 0.0580 MDMin: 104 12:12:15 -3830.552146 0.0719 MDMin: 105 12:12:16 -3830.552146 0.0835 MDMin: 106 12:12:17 -3830.552147 0.0825 MDMin: 107 12:12:18 -3830.552147 0.0711 MDMin: 108 12:12:18 -3830.552147 0.0603 MDMin: 109 12:12:19 -3830.552148 0.0629 MDMin: 110 12:12:20 -3830.552148 0.0763 MDMin: 111 12:12:20 -3830.552149 0.0888 MDMin: 112 12:12:21 -3830.552149 0.0893 MDMin: 113 12:12:22 -3830.552149 0.0786 MDMin: 114 12:12:23 -3830.552150 0.0672 MDMin: 115 12:12:24 -3830.552150 0.0685 MDMin: 116 12:12:25 -3830.552150 0.0814 MDMin: 117 12:12:25 -3830.552151 0.0947 MDMin: 118 12:12:26 -3830.552151 0.0967 MDMin: 119 12:12:27 -3830.552151 0.0870 MDMin: 120 12:12:28 -3830.552151 0.0750 MDMin: 121 12:12:29 -3830.552152 0.0752 MDMin: 122 12:12:29 -3830.552152 0.0874 MDMin: 123 12:12:30 -3830.552152 0.1015 MDMin: 124 12:12:31 -3830.552152 0.1050 MDMin: 125 12:12:32 -3830.552153 0.0964 MDMin: 126 12:12:33 -3830.552153 0.0842 MDMin: 127 12:12:34 -3830.552153 0.0831 MDMin: 128 12:12:34 -3830.552153 0.0947 MDMin: 129 12:12:35 -3830.552153 0.1094 MDMin: 130 12:12:35 -3830.552153 0.1144 MDMin: 131 12:12:36 -3830.552153 0.1069 MDMin: 132 12:12:36 -3830.552153 0.0946 MDMin: 133 12:12:37 -3830.552154 0.0925 MDMin: 134 12:12:38 -3830.552154 0.1032 MDMin: 135 12:12:38 -3830.552154 0.1185 MDMin: 136 12:12:39 -3830.552154 0.1249 MDMin: 137 12:12:40 -3830.552154 0.1188 MDMin: 138 12:12:41 -3830.552154 0.1064 MDMin: 139 12:12:42 -3830.552154 0.1033 MDMin: 140 12:12:42 -3830.552154 0.1131 MDMin: 141 12:12:43 -3830.552154 0.1287 MDMin: 142 12:12:44 -3830.552154 0.1365 MDMin: 143 12:12:45 -3830.552154 0.1316 MDMin: 144 12:12:46 -3830.552154 0.1191 MDMin: 145 12:12:47 -3830.552153 0.1149 MDMin: 146 12:12:48 -3830.552153 0.1235 MDMin: 147 12:12:49 -3830.552153 0.1391 MDMin: 148 12:12:49 -3830.552153 0.1478 MDMin: 149 12:12:49 -3830.552153 0.1437 MDMin: 150 12:12:50 -3830.552153 0.1309 MDMin: 151 12:12:50 -3830.552153 0.1254 MDMin: 152 12:12:52 -3830.552152 0.1325 MDMin: 153 12:12:52 -3830.552152 0.1475 MDMin: 154 12:12:53 -3830.552152 0.1566 MDMin: 155 12:12:54 -3830.552152 0.1531 MDMin: 156 12:12:55 -3830.552151 0.1398 MDMin: 157 12:12:56 -3830.552151 0.1328 MDMin: 158 12:12:56 -3830.552151 0.1382 MDMin: 159 12:12:57 -3830.552151 0.1525 MDMin: 160 12:12:58 -3830.552150 0.1616 MDMin: 161 12:12:58 -3830.552150 0.1582 MDMin: 162 12:12:59 -3830.552150 0.1442 MDMin: 163 12:13:00 -3830.552149 0.1358 MDMin: 164 12:13:01 -3830.552149 0.1394 MDMin: 165 12:13:01 -3830.552148 0.1527 MDMin: 166 12:13:02 -3830.552148 0.1615 MDMin: 167 12:13:03 -3830.552148 0.1580 MDMin: 168 12:13:03 -3830.552147 0.1433 MDMin: 169 12:13:04 -3830.552147 0.1334 MDMin: 170 12:13:05 -3830.552146 0.1354 MDMin: 171 12:13:06 -3830.552146 0.1476 MDMin: 172 12:13:07 -3830.552145 0.1560 MDMin: 173 12:13:08 -3830.552145 0.1523 MDMin: 174 12:13:09 -3830.552144 0.1371 MDMin: 175 12:13:10 -3830.552144 0.1260 MDMin: 176 12:13:12 -3830.552143 0.1266 MDMin: 177 12:13:12 -3830.552143 0.1378 MDMin: 178 12:13:14 -3830.552142 0.1460 MDMin: 179 12:13:14 -3830.552141 0.1422 MDMin: 180 12:13:15 -3830.552141 0.1268 MDMin: 181 12:13:16 -3830.552140 0.1148 MDMin: 182 12:13:17 -3830.552140 0.1144 MDMin: 183 12:13:17 -3830.552139 0.1250 MDMin: 184 12:13:19 -3830.552138 0.1331 MDMin: 185 12:13:19 -3830.552138 0.1295 MDMin: 186 12:13:20 -3830.552137 0.1142 MDMin: 187 12:13:21 -3830.552136 0.1016 MDMin: 188 12:13:21 -3830.552135 0.1005 MDMin: 189 12:13:22 -3830.552135 0.1107 MDMin: 190 12:13:23 -3830.552134 0.1190 MDMin: 191 12:13:24 -3830.552133 0.1159 MDMin: 192 12:13:25 -3830.552132 0.1010 MDMin: 193 12:13:26 -3830.552132 0.0880 MDMin: 194 12:13:27 -3830.552131 0.0866 MDMin: 195 12:13:27 -3830.552130 0.0964 MDMin: 196 12:13:28 -3830.552129 0.1050 MDMin: 197 12:13:29 -3830.552128 0.1025 MDMin: 198 12:13:30 -3830.552127 0.0882 MDMin: 199 12:13:31 -3830.552127 0.0750 MDMin: 200 12:13:31 -3830.552126 0.0731 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.550778 Iterations: 15 Function evaluations: 30 Formation Energy: 3.4851625699311626 Migration Energy: 1.8554421061326138 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:13:33 -6090.485175 2.6358 MDMin: 1 12:13:34 -6090.893741 0.8366 MDMin: 2 12:13:35 -6091.104971 1.0735 MDMin: 3 12:13:36 -6091.132660 1.7424 MDMin: 4 12:13:37 -6091.136845 0.6207 MDMin: 5 12:13:38 -6091.140103 0.6849 MDMin: 6 12:13:38 -6091.141348 0.4248 MDMin: 7 12:13:39 -6091.142373 0.4544 MDMin: 8 12:13:40 -6091.143227 0.5447 MDMin: 9 12:13:41 -6091.143818 0.4995 MDMin: 10 12:13:42 -6091.144219 0.3322 MDMin: 11 12:13:43 -6091.144518 0.1791 MDMin: 12 12:13:44 -6091.144824 0.1476 MDMin: 13 12:13:45 -6091.145167 0.2226 MDMin: 14 12:13:46 -6091.145408 0.2514 MDMin: 15 12:13:47 -6091.145563 0.1499 MDMin: 16 12:13:47 -6091.145688 0.0700 MDMin: 17 12:13:47 -6091.145878 0.1037 MDMin: 18 12:13:47 -6091.146052 0.1782 MDMin: 19 12:13:48 -6091.146153 0.1502 MDMin: 20 12:13:49 -6091.146223 0.0655 MDMin: 21 12:13:50 -6091.146303 0.0485 MDMin: 22 12:13:51 -6091.146420 0.0938 MDMin: 23 12:13:52 -6091.146504 0.1305 MDMin: 24 12:13:53 -6091.146554 0.0836 MDMin: 25 12:13:54 -6091.146594 0.0320 MDMin: 26 12:13:54 -6091.146660 0.0494 MDMin: 27 12:13:55 -6091.146729 0.0945 MDMin: 28 12:13:55 -6091.146769 0.0900 MDMin: 29 12:13:56 -6091.146795 0.0343 MDMin: 30 12:13:57 -6091.146827 0.0273 MDMin: 31 12:13:57 -6091.146876 0.0546 MDMin: 32 12:13:58 -6091.146912 0.0818 MDMin: 33 12:13:59 -6091.146933 0.0500 MDMin: 34 12:14:00 -6091.146950 0.0204 MDMin: 35 12:14:00 -6091.146979 0.0309 MDMin: 36 12:14:01 -6091.147010 0.0621 MDMin: 37 12:14:02 -6091.147027 0.0575 MDMin: 38 12:14:03 -6091.147039 0.0229 MDMin: 39 12:14:04 -6091.147054 0.0181 MDMin: 40 12:14:04 -6091.147077 0.0375 MDMin: 41 12:14:05 -6091.147093 0.0535 MDMin: 42 12:14:05 -6091.147103 0.0334 MDMin: 43 12:14:06 -6091.147111 0.0122 MDMin: 44 12:14:06 -6091.147126 0.0212 MDMin: 45 12:14:07 -6091.147141 0.0433 MDMin: 46 12:14:07 -6091.147150 0.0405 MDMin: 47 12:14:08 -6091.147156 0.0149 MDMin: 48 12:14:09 -6091.147163 0.0129 MDMin: 49 12:14:09 -6091.147175 0.0260 MDMin: 50 12:14:10 -6091.147183 0.0381 MDMin: 51 12:14:12 -6091.147189 0.0228 MDMin: 52 12:14:12 -6091.147193 0.0088 MDMin: 53 12:14:13 -6091.147201 0.0150 MDMin: 54 12:14:14 -6091.147209 0.0325 MDMin: 55 12:14:14 -6091.147214 0.0298 MDMin: 56 12:14:14 -6091.147217 0.0113 MDMin: 57 12:14:14 -6091.147221 0.0095 MDMin: 58 12:14:15 -6091.147227 0.0202 MDMin: 59 12:14:16 -6091.147232 0.0289 MDMin: 60 12:14:16 -6091.147235 0.0179 MDMin: 61 12:14:17 -6091.147237 0.0078 MDMin: 62 12:14:17 -6091.147242 0.0128 MDMin: 63 12:14:17 -6091.147246 0.0303 MDMin: 64 12:14:18 -6091.147249 0.0314 MDMin: 65 12:14:18 -6091.147251 0.0136 MDMin: 66 12:14:19 -6091.147253 0.0153 MDMin: 67 12:14:20 -6091.147257 0.0397 MDMin: 68 12:14:20 -6091.147259 0.0707 MDMin: 69 12:14:21 -6091.147261 0.0782 MDMin: 70 12:14:21 -6091.147262 0.0581 MDMin: 71 12:14:21 -6091.147264 0.0423 MDMin: 72 12:14:22 -6091.147265 0.0380 MDMin: 73 12:14:22 -6091.147267 0.0497 MDMin: 74 12:14:23 -6091.147269 0.0657 MDMin: 75 12:14:23 -6091.147270 0.0714 MDMin: 76 12:14:24 -6091.147271 0.0615 MDMin: 77 12:14:25 -6091.147272 0.0454 MDMin: 78 12:14:25 -6091.147274 0.0390 MDMin: 79 12:14:26 -6091.147275 0.0490 MDMin: 80 12:14:26 -6091.147276 0.0656 MDMin: 81 12:14:27 -6091.147278 0.0737 MDMin: 82 12:14:27 -6091.147279 0.0660 MDMin: 83 12:14:28 -6091.147280 0.0502 MDMin: 84 12:14:28 -6091.147281 0.0418 MDMin: 85 12:14:29 -6091.147282 0.0503 MDMin: 86 12:14:29 -6091.147283 0.0671 MDMin: 87 12:14:30 -6091.147284 0.0772 MDMin: 88 12:14:30 -6091.147285 0.0717 MDMin: 89 12:14:30 -6091.147286 0.0564 MDMin: 90 12:14:30 -6091.147286 0.0463 MDMin: 91 12:14:31 -6091.147287 0.0529 MDMin: 92 12:14:31 -6091.147288 0.0696 MDMin: 93 12:14:31 -6091.147289 0.0815 MDMin: 94 12:14:31 -6091.147290 0.0781 MDMin: 95 12:14:31 -6091.147291 0.0636 MDMin: 96 12:14:32 -6091.147291 0.0520 MDMin: 97 12:14:32 -6091.147292 0.0568 MDMin: 98 12:14:32 -6091.147293 0.0731 MDMin: 99 12:14:32 -6091.147294 0.0865 MDMin: 100 12:14:32 -6091.147294 0.0852 MDMin: 101 12:14:32 -6091.147295 0.0716 MDMin: 102 12:14:32 -6091.147295 0.0588 MDMin: 103 12:14:33 -6091.147296 0.0617 MDMin: 104 12:14:33 -6091.147297 0.0774 MDMin: 105 12:14:33 -6091.147297 0.0920 MDMin: 106 12:14:33 -6091.147298 0.0927 MDMin: 107 12:14:33 -6091.147298 0.0802 MDMin: 108 12:14:33 -6091.147299 0.0665 MDMin: 109 12:14:34 -6091.147299 0.0675 MDMin: 110 12:14:34 -6091.147300 0.0824 MDMin: 111 12:14:34 -6091.147301 0.0981 MDMin: 112 12:14:34 -6091.147301 0.1008 MDMin: 113 12:14:34 -6091.147301 0.0896 MDMin: 114 12:14:35 -6091.147302 0.0752 MDMin: 115 12:14:35 -6091.147302 0.0744 MDMin: 116 12:14:35 -6091.147303 0.0883 MDMin: 117 12:14:36 -6091.147303 0.1048 MDMin: 118 12:14:36 -6091.147304 0.1095 MDMin: 119 12:14:36 -6091.147304 0.0997 MDMin: 120 12:14:36 -6091.147304 0.0849 MDMin: 121 12:14:36 -6091.147305 0.0824 MDMin: 122 12:14:36 -6091.147305 0.0952 MDMin: 123 12:14:37 -6091.147305 0.1124 MDMin: 124 12:14:37 -6091.147306 0.1191 MDMin: 125 12:14:38 -6091.147306 0.1108 MDMin: 126 12:14:38 -6091.147306 0.0958 MDMin: 127 12:14:38 -6091.147307 0.0918 MDMin: 128 12:14:39 -6091.147307 0.1034 MDMin: 129 12:14:39 -6091.147307 0.1212 MDMin: 130 12:14:39 -6091.147307 0.1299 MDMin: 131 12:14:40 -6091.147308 0.1233 MDMin: 132 12:14:40 -6091.147308 0.1083 MDMin: 133 12:14:41 -6091.147308 0.1029 MDMin: 134 12:14:41 -6091.147308 0.1132 MDMin: 135 12:14:42 -6091.147308 0.1314 MDMin: 136 12:14:42 -6091.147308 0.1419 MDMin: 137 12:14:42 -6091.147309 0.1372 MDMin: 138 12:14:43 -6091.147309 0.1224 MDMin: 139 12:14:43 -6091.147309 0.1158 MDMin: 140 12:14:44 -6091.147309 0.1247 MDMin: 141 12:14:44 -6091.147309 0.1432 MDMin: 142 12:14:44 -6091.147309 0.1554 MDMin: 143 12:14:45 -6091.147309 0.1525 MDMin: 144 12:14:45 -6091.147309 0.1381 MDMin: 145 12:14:45 -6091.147309 0.1303 MDMin: 146 12:14:46 -6091.147309 0.1377 MDMin: 147 12:14:46 -6091.147309 0.1561 MDMin: 148 12:14:46 -6091.147309 0.1697 MDMin: 149 12:14:47 -6091.147309 0.1685 MDMin: 150 12:14:47 -6091.147309 0.1543 MDMin: 151 12:14:48 -6091.147309 0.1453 MDMin: 152 12:14:48 -6091.147309 0.1508 MDMin: 153 12:14:48 -6091.147309 0.1686 MDMin: 154 12:14:49 -6091.147309 0.1829 MDMin: 155 12:14:49 -6091.147309 0.1827 MDMin: 156 12:14:50 -6091.147308 0.1683 MDMin: 157 12:14:50 -6091.147308 0.1578 MDMin: 158 12:14:51 -6091.147308 0.1612 MDMin: 159 12:14:51 -6091.147308 0.1781 MDMin: 160 12:14:52 -6091.147308 0.1926 MDMin: 161 12:14:52 -6091.147308 0.1929 MDMin: 162 12:14:53 -6091.147307 0.1780 MDMin: 163 12:14:53 -6091.147307 0.1660 MDMin: 164 12:14:54 -6091.147307 0.1671 MDMin: 165 12:14:54 -6091.147307 0.1827 MDMin: 166 12:14:54 -6091.147306 0.1969 MDMin: 167 12:14:55 -6091.147306 0.1973 MDMin: 168 12:14:55 -6091.147306 0.1817 MDMin: 169 12:14:55 -6091.147305 0.1680 MDMin: 170 12:14:55 -6091.147305 0.1669 MDMin: 171 12:14:56 -6091.147305 0.1811 MDMin: 172 12:14:56 -6091.147304 0.1947 MDMin: 173 12:14:56 -6091.147304 0.1949 MDMin: 174 12:14:57 -6091.147303 0.1785 MDMin: 175 12:14:57 -6091.147303 0.1632 MDMin: 176 12:14:57 -6091.147303 0.1603 MDMin: 177 12:14:57 -6091.147302 0.1731 MDMin: 178 12:14:58 -6091.147302 0.1862 MDMin: 179 12:14:58 -6091.147301 0.1861 MDMin: 180 12:14:58 -6091.147301 0.1692 MDMin: 181 12:14:58 -6091.147300 0.1526 MDMin: 182 12:14:59 -6091.147300 0.1482 MDMin: 183 12:14:59 -6091.147299 0.1600 MDMin: 184 12:14:59 -6091.147299 0.1728 MDMin: 185 12:14:59 -6091.147298 0.1726 MDMin: 186 12:15:00 -6091.147297 0.1557 MDMin: 187 12:15:00 -6091.147297 0.1381 MDMin: 188 12:15:00 -6091.147296 0.1327 MDMin: 189 12:15:00 -6091.147296 0.1437 MDMin: 190 12:15:00 -6091.147295 0.1565 MDMin: 191 12:15:00 -6091.147294 0.1566 MDMin: 192 12:15:00 -6091.147294 0.1400 MDMin: 193 12:15:01 -6091.147293 0.1218 MDMin: 194 12:15:01 -6091.147292 0.1158 MDMin: 195 12:15:01 -6091.147292 0.1264 MDMin: 196 12:15:01 -6091.147291 0.1394 MDMin: 197 12:15:02 -6091.147290 0.1402 MDMin: 198 12:15:02 -6091.147289 0.1241 MDMin: 199 12:15:02 -6091.147289 0.1057 MDMin: 200 12:15:02 -6091.147288 0.0992 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.145900 Iterations: 15 Function evaluations: 30 Formation Energy: 3.485145717186242 Migration Energy: 1.8552589582759538 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8561843894021877, 3.4852128185330002] [6, 1.8554421061326138, 3.4851625699311626] [7, 1.8552589582759538, 3.485145717186242] [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: [1.8561843894021877, 1.8554421061326138] Fitting Results: (array([1.85442249, 0.22023789]), 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: [1.8554421061326138, 1.8552589582759538] Fitting Results: (array([1.85494746, 0.10684298]), 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: [1.8561843894021877, 1.8554421061326138, 1.8552589582759538] Fitting Results: (array([1.85465783, 0.18732343]), array([1.068966e-08]), 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: [3.4852128185330002, 3.4851625699311626] Fitting Results: (array([3.48509355, 0.01490893]), 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: [3.4851625699311626, 3.485145717186242] Fitting Results: (array([3.48511705, 0.00983139]), 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: [3.4852128185330002, 3.4851625699311626, 3.485145717186242] Fitting Results: (array([3.48510409, 0.0134351 ]), array([2.14330129e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8549474627087215, 0.0002896307832624956] Vacancy Formation Energy: [3.48511705425, 1.2968937147750381e-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" 1.8549474627087215 "source-unit" "eV" "source-std-uncert-value" 0.0002896307832624956 } "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" [ "bcc" ] } "host-a" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-c" { "source-value" 3.139999896287918 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.48511705425 "source-unit" "eV" "source-std-uncert-value" 1.2968937147750381e-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" [ "bcc" ] } "host-a" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "host-c" { "source-value" 3.139999896287918 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.79996001313897 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.139999896287918 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.139999896287918 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } ]