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_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_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 12:08:12 -2210.093241 2.6354 MDMin: 1 12:08:13 -2210.501715 0.8366 MDMin: 2 12:08:13 -2210.713214 1.0751 MDMin: 3 12:08:14 -2210.740889 1.7445 MDMin: 4 12:08:15 -2210.745051 0.6150 MDMin: 5 12:08:15 -2210.748377 0.7052 MDMin: 6 12:08:16 -2210.749625 0.4325 MDMin: 7 12:08:16 -2210.750645 0.4602 MDMin: 8 12:08:16 -2210.751502 0.5465 MDMin: 9 12:08:17 -2210.752097 0.5031 MDMin: 10 12:08:17 -2210.752501 0.3363 MDMin: 11 12:08:18 -2210.752797 0.1790 MDMin: 12 12:08:18 -2210.753099 0.1478 MDMin: 13 12:08:18 -2210.753434 0.2221 MDMin: 14 12:08:19 -2210.753662 0.2496 MDMin: 15 12:08:19 -2210.753805 0.1426 MDMin: 16 12:08:20 -2210.753918 0.0665 MDMin: 17 12:08:20 -2210.754090 0.0994 MDMin: 18 12:08:20 -2210.754238 0.1706 MDMin: 19 12:08:21 -2210.754319 0.1354 MDMin: 20 12:08:21 -2210.754374 0.0588 MDMin: 21 12:08:22 -2210.754435 0.0415 MDMin: 22 12:08:22 -2210.754522 0.0813 MDMin: 23 12:08:23 -2210.754579 0.1107 MDMin: 24 12:08:24 -2210.754612 0.0665 MDMin: 25 12:08:24 -2210.754637 0.0248 MDMin: 26 12:08:25 -2210.754678 0.0397 MDMin: 27 12:08:25 -2210.754718 0.0738 MDMin: 28 12:08:26 -2210.754739 0.0658 MDMin: 29 12:08:26 -2210.754752 0.0246 MDMin: 30 12:08:27 -2210.754768 0.0190 MDMin: 31 12:08:28 -2210.754792 0.0372 MDMin: 32 12:08:28 -2210.754808 0.0559 MDMin: 33 12:08:29 -2210.754817 0.0318 MDMin: 34 12:08:29 -2210.754824 0.0130 MDMin: 35 12:08:29 -2210.754835 0.0194 MDMin: 36 12:08:30 -2210.754847 0.0389 MDMin: 37 12:08:30 -2210.754853 0.0339 MDMin: 38 12:08:31 -2210.754857 0.0135 MDMin: 39 12:08:31 -2210.754862 0.0102 MDMin: 40 12:08:32 -2210.754870 0.0216 MDMin: 41 12:08:32 -2210.754875 0.0304 MDMin: 42 12:08:33 -2210.754878 0.0184 MDMin: 43 12:08:33 -2210.754880 0.0067 MDMin: 44 12:08:34 -2210.754885 0.0120 MDMin: 45 12:08:34 -2210.754889 0.0245 MDMin: 46 12:08:35 -2210.754891 0.0229 MDMin: 47 12:08:35 -2210.754893 0.0084 MDMin: 48 12:08:36 -2210.754895 0.0077 MDMin: 49 12:08:37 -2210.754898 0.0154 MDMin: 50 12:08:37 -2210.754901 0.0226 MDMin: 51 12:08:38 -2210.754902 0.0142 MDMin: 52 12:08:38 -2210.754903 0.0091 MDMin: 53 12:08:39 -2210.754906 0.0096 MDMin: 54 12:08:40 -2210.754908 0.0215 MDMin: 55 12:08:40 -2210.754909 0.0213 MDMin: 56 12:08:41 -2210.754910 0.0110 MDMin: 57 12:08:41 -2210.754912 0.0114 MDMin: 58 12:08:42 -2210.754914 0.0161 MDMin: 59 12:08:43 -2210.754915 0.0237 MDMin: 60 12:08:43 -2210.754916 0.0163 MDMin: 61 12:08:44 -2210.754917 0.0134 MDMin: 62 12:08:44 -2210.754918 0.0141 MDMin: 63 12:08:45 -2210.754920 0.0285 MDMin: 64 12:08:45 -2210.754921 0.0319 MDMin: 65 12:08:46 -2210.754922 0.0176 MDMin: 66 12:08:47 -2210.754923 0.0197 MDMin: 67 12:08:47 -2210.754924 0.0417 MDMin: 68 12:08:48 -2210.754925 0.0660 MDMin: 69 12:08:49 -2210.754926 0.0663 MDMin: 70 12:08:49 -2210.754927 0.0501 MDMin: 71 12:08:50 -2210.754927 0.0384 MDMin: 72 12:08:50 -2210.754928 0.0436 MDMin: 73 12:08:51 -2210.754929 0.0599 MDMin: 74 12:08:51 -2210.754930 0.0724 MDMin: 75 12:08:52 -2210.754930 0.0698 MDMin: 76 12:08:52 -2210.754931 0.0553 MDMin: 77 12:08:53 -2210.754932 0.0427 MDMin: 78 12:08:53 -2210.754932 0.0464 MDMin: 79 12:08:54 -2210.754933 0.0621 MDMin: 80 12:08:54 -2210.754934 0.0756 MDMin: 81 12:08:55 -2210.754934 0.0745 MDMin: 82 12:08:55 -2210.754935 0.0609 MDMin: 83 12:08:56 -2210.754935 0.0475 MDMin: 84 12:08:57 -2210.754936 0.0498 MDMin: 85 12:08:57 -2210.754937 0.0649 MDMin: 86 12:08:58 -2210.754937 0.0791 MDMin: 87 12:08:58 -2210.754938 0.0793 MDMin: 88 12:08:59 -2210.754938 0.0664 MDMin: 89 12:09:00 -2210.754939 0.0524 MDMin: 90 12:09:00 -2210.754939 0.0535 MDMin: 91 12:09:01 -2210.754940 0.0680 MDMin: 92 12:09:02 -2210.754941 0.0827 MDMin: 93 12:09:02 -2210.754941 0.0841 MDMin: 94 12:09:03 -2210.754942 0.0719 MDMin: 95 12:09:03 -2210.754942 0.0576 MDMin: 96 12:09:04 -2210.754942 0.0576 MDMin: 97 12:09:05 -2210.754943 0.0714 MDMin: 98 12:09:05 -2210.754943 0.0866 MDMin: 99 12:09:06 -2210.754944 0.0892 MDMin: 100 12:09:07 -2210.754944 0.0778 MDMin: 101 12:09:07 -2210.754945 0.0631 MDMin: 102 12:09:07 -2210.754945 0.0621 MDMin: 103 12:09:08 -2210.754945 0.0754 MDMin: 104 12:09:08 -2210.754946 0.0910 MDMin: 105 12:09:09 -2210.754946 0.0947 MDMin: 106 12:09:10 -2210.754947 0.0841 MDMin: 107 12:09:10 -2210.754947 0.0693 MDMin: 108 12:09:11 -2210.754947 0.0674 MDMin: 109 12:09:11 -2210.754947 0.0801 MDMin: 110 12:09:12 -2210.754948 0.0962 MDMin: 111 12:09:12 -2210.754948 0.1009 MDMin: 112 12:09:13 -2210.754948 0.0913 MDMin: 113 12:09:14 -2210.754949 0.0764 MDMin: 114 12:09:14 -2210.754949 0.0737 MDMin: 115 12:09:15 -2210.754949 0.0858 MDMin: 116 12:09:15 -2210.754949 0.1023 MDMin: 117 12:09:16 -2210.754949 0.1083 MDMin: 118 12:09:16 -2210.754950 0.0996 MDMin: 119 12:09:16 -2210.754950 0.0848 MDMin: 120 12:09:17 -2210.754950 0.0813 MDMin: 121 12:09:17 -2210.754950 0.0928 MDMin: 122 12:09:18 -2210.754950 0.1098 MDMin: 123 12:09:19 -2210.754950 0.1169 MDMin: 124 12:09:19 -2210.754950 0.1093 MDMin: 125 12:09:20 -2210.754951 0.0946 MDMin: 126 12:09:20 -2210.754951 0.0903 MDMin: 127 12:09:21 -2210.754951 0.1012 MDMin: 128 12:09:22 -2210.754951 0.1186 MDMin: 129 12:09:22 -2210.754951 0.1269 MDMin: 130 12:09:22 -2210.754951 0.1205 MDMin: 131 12:09:23 -2210.754951 0.1059 MDMin: 132 12:09:23 -2210.754951 0.1009 MDMin: 133 12:09:24 -2210.754951 0.1112 MDMin: 134 12:09:25 -2210.754951 0.1288 MDMin: 135 12:09:25 -2210.754951 0.1383 MDMin: 136 12:09:25 -2210.754950 0.1331 MDMin: 137 12:09:26 -2210.754950 0.1187 MDMin: 138 12:09:26 -2210.754950 0.1130 MDMin: 139 12:09:27 -2210.754950 0.1224 MDMin: 140 12:09:27 -2210.754950 0.1401 MDMin: 141 12:09:28 -2210.754950 0.1506 MDMin: 142 12:09:28 -2210.754950 0.1463 MDMin: 143 12:09:29 -2210.754949 0.1319 MDMin: 144 12:09:30 -2210.754949 0.1253 MDMin: 145 12:09:30 -2210.754949 0.1336 MDMin: 146 12:09:31 -2210.754949 0.1510 MDMin: 147 12:09:31 -2210.754948 0.1619 MDMin: 148 12:09:32 -2210.754948 0.1582 MDMin: 149 12:09:33 -2210.754948 0.1434 MDMin: 150 12:09:33 -2210.754948 0.1358 MDMin: 151 12:09:34 -2210.754947 0.1427 MDMin: 152 12:09:35 -2210.754947 0.1595 MDMin: 153 12:09:36 -2210.754947 0.1704 MDMin: 154 12:09:36 -2210.754946 0.1668 MDMin: 155 12:09:37 -2210.754946 0.1515 MDMin: 156 12:09:38 -2210.754946 0.1427 MDMin: 157 12:09:38 -2210.754945 0.1481 MDMin: 158 12:09:39 -2210.754945 0.1641 MDMin: 159 12:09:40 -2210.754944 0.1746 MDMin: 160 12:09:40 -2210.754944 0.1708 MDMin: 161 12:09:41 -2210.754943 0.1547 MDMin: 162 12:09:42 -2210.754943 0.1446 MDMin: 163 12:09:42 -2210.754942 0.1486 MDMin: 164 12:09:43 -2210.754942 0.1635 MDMin: 165 12:09:43 -2210.754941 0.1734 MDMin: 166 12:09:44 -2210.754941 0.1690 MDMin: 167 12:09:45 -2210.754940 0.1521 MDMin: 168 12:09:46 -2210.754940 0.1408 MDMin: 169 12:09:46 -2210.754939 0.1435 MDMin: 170 12:09:47 -2210.754938 0.1574 MDMin: 171 12:09:48 -2210.754938 0.1666 MDMin: 172 12:09:48 -2210.754937 0.1617 MDMin: 173 12:09:49 -2210.754937 0.1441 MDMin: 174 12:09:49 -2210.754936 0.1319 MDMin: 175 12:09:50 -2210.754935 0.1336 MDMin: 176 12:09:51 -2210.754935 0.1467 MDMin: 177 12:09:52 -2210.754934 0.1554 MDMin: 178 12:09:52 -2210.754933 0.1501 MDMin: 179 12:09:53 -2210.754932 0.1322 MDMin: 180 12:09:53 -2210.754932 0.1193 MDMin: 181 12:09:54 -2210.754931 0.1205 MDMin: 182 12:09:54 -2210.754930 0.1330 MDMin: 183 12:09:55 -2210.754929 0.1415 MDMin: 184 12:09:56 -2210.754929 0.1360 MDMin: 185 12:09:56 -2210.754928 0.1181 MDMin: 186 12:09:57 -2210.754927 0.1049 MDMin: 187 12:09:57 -2210.754926 0.1058 MDMin: 188 12:09:58 -2210.754925 0.1181 MDMin: 189 12:09:59 -2210.754924 0.1266 MDMin: 190 12:09:59 -2210.754924 0.1212 MDMin: 191 12:10:00 -2210.754923 0.1036 MDMin: 192 12:10:00 -2210.754922 0.0903 MDMin: 193 12:10:01 -2210.754921 0.0912 MDMin: 194 12:10:01 -2210.754920 0.1033 MDMin: 195 12:10:02 -2210.754919 0.1119 MDMin: 196 12:10:02 -2210.754918 0.1068 MDMin: 197 12:10:03 -2210.754917 0.0896 MDMin: 198 12:10:04 -2210.754916 0.0763 MDMin: 199 12:10:04 -2210.754915 0.0772 MDMin: 200 12:10:05 -2210.754914 0.0892 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.753618 Iterations: 17 Function evaluations: 34 Formation Energy: 3.4852128181541957 Migration Energy: 1.8561911242022688 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:12 -3829.890315 2.6353 MDMin: 1 12:10:12 -3830.298692 0.8366 MDMin: 2 12:10:13 -3830.509943 1.0731 MDMin: 3 12:10:13 -3830.537633 1.7419 MDMin: 4 12:10:14 -3830.541819 0.6199 MDMin: 5 12:10:15 -3830.545093 0.6867 MDMin: 6 12:10:16 -3830.546347 0.4272 MDMin: 7 12:10:16 -3830.547378 0.4570 MDMin: 8 12:10:17 -3830.548240 0.5475 MDMin: 9 12:10:18 -3830.548839 0.5033 MDMin: 10 12:10:19 -3830.549248 0.3362 MDMin: 11 12:10:20 -3830.549551 0.1806 MDMin: 12 12:10:21 -3830.549863 0.1493 MDMin: 13 12:10:22 -3830.550212 0.2253 MDMin: 14 12:10:22 -3830.550456 0.2542 MDMin: 15 12:10:23 -3830.550612 0.1501 MDMin: 16 12:10:24 -3830.550737 0.0700 MDMin: 17 12:10:25 -3830.550929 0.1041 MDMin: 18 12:10:25 -3830.551102 0.1789 MDMin: 19 12:10:26 -3830.551201 0.1483 MDMin: 20 12:10:26 -3830.551268 0.0645 MDMin: 21 12:10:27 -3830.551345 0.0471 MDMin: 22 12:10:28 -3830.551457 0.0914 MDMin: 23 12:10:29 -3830.551534 0.1262 MDMin: 24 12:10:29 -3830.551580 0.0790 MDMin: 25 12:10:30 -3830.551617 0.0299 MDMin: 26 12:10:31 -3830.551676 0.0469 MDMin: 27 12:10:32 -3830.551736 0.0890 MDMin: 28 12:10:33 -3830.551770 0.0826 MDMin: 29 12:10:33 -3830.551792 0.0311 MDMin: 30 12:10:34 -3830.551818 0.0246 MDMin: 31 12:10:35 -3830.551859 0.0488 MDMin: 32 12:10:36 -3830.551887 0.0731 MDMin: 33 12:10:37 -3830.551903 0.0432 MDMin: 34 12:10:37 -3830.551916 0.0175 MDMin: 35 12:10:38 -3830.551939 0.0267 MDMin: 36 12:10:39 -3830.551961 0.0537 MDMin: 37 12:10:39 -3830.551974 0.0482 MDMin: 38 12:10:40 -3830.551982 0.0191 MDMin: 39 12:10:40 -3830.551993 0.0148 MDMin: 40 12:10:41 -3830.552008 0.0309 MDMin: 41 12:10:42 -3830.552020 0.0437 MDMin: 42 12:10:42 -3830.552026 0.0264 MDMin: 43 12:10:42 -3830.552031 0.0095 MDMin: 44 12:10:43 -3830.552041 0.0170 MDMin: 45 12:10:44 -3830.552051 0.0348 MDMin: 46 12:10:45 -3830.552056 0.0318 MDMin: 47 12:10:46 -3830.552060 0.0115 MDMin: 48 12:10:46 -3830.552064 0.0101 MDMin: 49 12:10:47 -3830.552071 0.0202 MDMin: 50 12:10:47 -3830.552076 0.0295 MDMin: 51 12:10:48 -3830.552079 0.0173 MDMin: 52 12:10:49 -3830.552082 0.0069 MDMin: 53 12:10:50 -3830.552087 0.0114 MDMin: 54 12:10:50 -3830.552091 0.0256 MDMin: 55 12:10:51 -3830.552094 0.0235 MDMin: 56 12:10:52 -3830.552096 0.0087 MDMin: 57 12:10:52 -3830.552098 0.0084 MDMin: 58 12:10:53 -3830.552102 0.0168 MDMin: 59 12:10:54 -3830.552105 0.0245 MDMin: 60 12:10:55 -3830.552106 0.0158 MDMin: 61 12:10:55 -3830.552108 0.0098 MDMin: 62 12:10:55 -3830.552110 0.0142 MDMin: 63 12:10:55 -3830.552113 0.0344 MDMin: 64 12:10:56 -3830.552115 0.0401 MDMin: 65 12:10:56 -3830.552116 0.0236 MDMin: 66 12:10:57 -3830.552117 0.0236 MDMin: 67 12:10:57 -3830.552118 0.0433 MDMin: 68 12:10:58 -3830.552120 0.0663 MDMin: 69 12:10:59 -3830.552121 0.0719 MDMin: 70 12:11:00 -3830.552122 0.0556 MDMin: 71 12:11:01 -3830.552123 0.0401 MDMin: 72 12:11:01 -3830.552124 0.0331 MDMin: 73 12:11:02 -3830.552125 0.0422 MDMin: 74 12:11:03 -3830.552126 0.0582 MDMin: 75 12:11:03 -3830.552127 0.0668 MDMin: 76 12:11:04 -3830.552127 0.0603 MDMin: 77 12:11:05 -3830.552128 0.0453 MDMin: 78 12:11:05 -3830.552129 0.0366 MDMin: 79 12:11:06 -3830.552130 0.0441 MDMin: 80 12:11:07 -3830.552131 0.0602 MDMin: 81 12:11:07 -3830.552132 0.0705 MDMin: 82 12:11:07 -3830.552132 0.0659 MDMin: 83 12:11:08 -3830.552133 0.0516 MDMin: 84 12:11:08 -3830.552134 0.0413 MDMin: 85 12:11:08 -3830.552134 0.0472 MDMin: 86 12:11:09 -3830.552135 0.0630 MDMin: 87 12:11:09 -3830.552136 0.0748 MDMin: 88 12:11:10 -3830.552137 0.0720 MDMin: 89 12:11:11 -3830.552137 0.0583 MDMin: 90 12:11:11 -3830.552138 0.0468 MDMin: 91 12:11:12 -3830.552138 0.0510 MDMin: 92 12:11:13 -3830.552139 0.0665 MDMin: 93 12:11:13 -3830.552140 0.0794 MDMin: 94 12:11:14 -3830.552140 0.0784 MDMin: 95 12:11:15 -3830.552141 0.0654 MDMin: 96 12:11:16 -3830.552141 0.0529 MDMin: 97 12:11:16 -3830.552142 0.0555 MDMin: 98 12:11:17 -3830.552143 0.0704 MDMin: 99 12:11:18 -3830.552143 0.0843 MDMin: 100 12:11:19 -3830.552144 0.0849 MDMin: 101 12:11:20 -3830.552144 0.0727 MDMin: 102 12:11:20 -3830.552145 0.0594 MDMin: 103 12:11:21 -3830.552145 0.0605 MDMin: 104 12:11:22 -3830.552146 0.0747 MDMin: 105 12:11:22 -3830.552146 0.0895 MDMin: 106 12:11:23 -3830.552146 0.0916 MDMin: 107 12:11:24 -3830.552147 0.0805 MDMin: 108 12:11:25 -3830.552147 0.0666 MDMin: 109 12:11:26 -3830.552148 0.0662 MDMin: 110 12:11:26 -3830.552148 0.0796 MDMin: 111 12:11:27 -3830.552148 0.0951 MDMin: 112 12:11:28 -3830.552149 0.0989 MDMin: 113 12:11:28 -3830.552149 0.0888 MDMin: 114 12:11:29 -3830.552149 0.0745 MDMin: 115 12:11:29 -3830.552150 0.0727 MDMin: 116 12:11:30 -3830.552150 0.0853 MDMin: 117 12:11:31 -3830.552150 0.1015 MDMin: 118 12:11:31 -3830.552151 0.1068 MDMin: 119 12:11:32 -3830.552151 0.0979 MDMin: 120 12:11:33 -3830.552151 0.0833 MDMin: 121 12:11:33 -3830.552152 0.0803 MDMin: 122 12:11:34 -3830.552152 0.0921 MDMin: 123 12:11:34 -3830.552152 0.1088 MDMin: 124 12:11:35 -3830.552152 0.1157 MDMin: 125 12:11:36 -3830.552152 0.1082 MDMin: 126 12:11:36 -3830.552153 0.0936 MDMin: 127 12:11:37 -3830.552153 0.0894 MDMin: 128 12:11:38 -3830.552153 0.1002 MDMin: 129 12:11:38 -3830.552153 0.1174 MDMin: 130 12:11:39 -3830.552153 0.1259 MDMin: 131 12:11:40 -3830.552153 0.1198 MDMin: 132 12:11:41 -3830.552153 0.1052 MDMin: 133 12:11:42 -3830.552154 0.1000 MDMin: 134 12:11:43 -3830.552154 0.1099 MDMin: 135 12:11:43 -3830.552154 0.1275 MDMin: 136 12:11:44 -3830.552154 0.1375 MDMin: 137 12:11:45 -3830.552154 0.1328 MDMin: 138 12:11:46 -3830.552154 0.1185 MDMin: 139 12:11:47 -3830.552154 0.1124 MDMin: 140 12:11:47 -3830.552154 0.1211 MDMin: 141 12:11:48 -3830.552154 0.1390 MDMin: 142 12:11:48 -3830.552154 0.1503 MDMin: 143 12:11:49 -3830.552154 0.1471 MDMin: 144 12:11:50 -3830.552154 0.1328 MDMin: 145 12:11:50 -3830.552153 0.1257 MDMin: 146 12:11:51 -3830.552153 0.1332 MDMin: 147 12:11:52 -3830.552153 0.1510 MDMin: 148 12:11:52 -3830.552153 0.1632 MDMin: 149 12:11:53 -3830.552153 0.1609 MDMin: 150 12:11:53 -3830.552153 0.1465 MDMin: 151 12:11:54 -3830.552153 0.1381 MDMin: 152 12:11:55 -3830.552152 0.1440 MDMin: 153 12:11:56 -3830.552152 0.1612 MDMin: 154 12:11:56 -3830.552152 0.1737 MDMin: 155 12:11:57 -3830.552152 0.1719 MDMin: 156 12:11:57 -3830.552152 0.1570 MDMin: 157 12:11:57 -3830.552151 0.1473 MDMin: 158 12:11:58 -3830.552151 0.1515 MDMin: 159 12:11:58 -3830.552151 0.1678 MDMin: 160 12:11:58 -3830.552150 0.1803 MDMin: 161 12:11:59 -3830.552150 0.1785 MDMin: 162 12:11:59 -3830.552150 0.1629 MDMin: 163 12:12:00 -3830.552149 0.1518 MDMin: 164 12:12:01 -3830.552149 0.1541 MDMin: 165 12:12:01 -3830.552149 0.1694 MDMin: 166 12:12:02 -3830.552148 0.1814 MDMin: 167 12:12:03 -3830.552148 0.1793 MDMin: 168 12:12:03 -3830.552147 0.1628 MDMin: 169 12:12:04 -3830.552147 0.1502 MDMin: 170 12:12:04 -3830.552146 0.1510 MDMin: 171 12:12:05 -3830.552146 0.1651 MDMin: 172 12:12:06 -3830.552145 0.1765 MDMin: 173 12:12:06 -3830.552145 0.1740 MDMin: 174 12:12:07 -3830.552144 0.1567 MDMin: 175 12:12:07 -3830.552144 0.1428 MDMin: 176 12:12:08 -3830.552143 0.1423 MDMin: 177 12:12:09 -3830.552143 0.1555 MDMin: 178 12:12:09 -3830.552142 0.1665 MDMin: 179 12:12:10 -3830.552142 0.1636 MDMin: 180 12:12:10 -3830.552141 0.1459 MDMin: 181 12:12:10 -3830.552140 0.1310 MDMin: 182 12:12:11 -3830.552140 0.1295 MDMin: 183 12:12:12 -3830.552139 0.1421 MDMin: 184 12:12:12 -3830.552138 0.1529 MDMin: 185 12:12:13 -3830.552138 0.1499 MDMin: 186 12:12:14 -3830.552137 0.1321 MDMin: 187 12:12:14 -3830.552136 0.1166 MDMin: 188 12:12:15 -3830.552136 0.1146 MDMin: 189 12:12:15 -3830.552135 0.1268 MDMin: 190 12:12:16 -3830.552134 0.1377 MDMin: 191 12:12:16 -3830.552133 0.1350 MDMin: 192 12:12:17 -3830.552133 0.1174 MDMin: 193 12:12:17 -3830.552132 0.1015 MDMin: 194 12:12:18 -3830.552131 0.0992 MDMin: 195 12:12:18 -3830.552130 0.1112 MDMin: 196 12:12:19 -3830.552129 0.1224 MDMin: 197 12:12:20 -3830.552129 0.1201 MDMin: 198 12:12:20 -3830.552128 0.1030 MDMin: 199 12:12:21 -3830.552127 0.0868 MDMin: 200 12:12:22 -3830.552126 0.0843 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.550769 Iterations: 17 Function evaluations: 34 Formation Energy: 3.4851625710621192 Migration Energy: 1.8554513899139238 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:12:29 -6090.485175 2.6358 MDMin: 1 12:12:30 -6090.893741 0.8366 MDMin: 2 12:12:30 -6091.104972 1.0735 MDMin: 3 12:12:31 -6091.132660 1.7422 MDMin: 4 12:12:32 -6091.136845 0.6205 MDMin: 5 12:12:33 -6091.140103 0.6846 MDMin: 6 12:12:34 -6091.141348 0.4242 MDMin: 7 12:12:35 -6091.142373 0.4539 MDMin: 8 12:12:36 -6091.143227 0.5446 MDMin: 9 12:12:36 -6091.143818 0.4998 MDMin: 10 12:12:37 -6091.144220 0.3323 MDMin: 11 12:12:38 -6091.144518 0.1792 MDMin: 12 12:12:39 -6091.144824 0.1475 MDMin: 13 12:12:40 -6091.145168 0.2225 MDMin: 14 12:12:40 -6091.145408 0.2514 MDMin: 15 12:12:41 -6091.145564 0.1501 MDMin: 16 12:12:41 -6091.145688 0.0701 MDMin: 17 12:12:42 -6091.145878 0.1036 MDMin: 18 12:12:43 -6091.146052 0.1780 MDMin: 19 12:12:43 -6091.146153 0.1502 MDMin: 20 12:12:44 -6091.146223 0.0655 MDMin: 21 12:12:44 -6091.146303 0.0485 MDMin: 22 12:12:45 -6091.146420 0.0937 MDMin: 23 12:12:46 -6091.146504 0.1305 MDMin: 24 12:12:47 -6091.146554 0.0836 MDMin: 25 12:12:47 -6091.146594 0.0320 MDMin: 26 12:12:48 -6091.146660 0.0494 MDMin: 27 12:12:49 -6091.146729 0.0945 MDMin: 28 12:12:49 -6091.146769 0.0900 MDMin: 29 12:12:50 -6091.146795 0.0343 MDMin: 30 12:12:51 -6091.146827 0.0273 MDMin: 31 12:12:52 -6091.146876 0.0545 MDMin: 32 12:12:52 -6091.146912 0.0818 MDMin: 33 12:12:53 -6091.146933 0.0500 MDMin: 34 12:12:54 -6091.146950 0.0204 MDMin: 35 12:12:54 -6091.146979 0.0309 MDMin: 36 12:12:55 -6091.147010 0.0621 MDMin: 37 12:12:56 -6091.147027 0.0575 MDMin: 38 12:12:56 -6091.147039 0.0229 MDMin: 39 12:12:57 -6091.147054 0.0181 MDMin: 40 12:12:57 -6091.147077 0.0375 MDMin: 41 12:12:58 -6091.147093 0.0535 MDMin: 42 12:12:58 -6091.147103 0.0333 MDMin: 43 12:12:59 -6091.147111 0.0122 MDMin: 44 12:12:59 -6091.147126 0.0212 MDMin: 45 12:13:00 -6091.147141 0.0433 MDMin: 46 12:13:01 -6091.147150 0.0405 MDMin: 47 12:13:01 -6091.147156 0.0149 MDMin: 48 12:13:02 -6091.147163 0.0129 MDMin: 49 12:13:03 -6091.147175 0.0260 MDMin: 50 12:13:03 -6091.147183 0.0381 MDMin: 51 12:13:04 -6091.147189 0.0228 MDMin: 52 12:13:05 -6091.147193 0.0088 MDMin: 53 12:13:05 -6091.147201 0.0150 MDMin: 54 12:13:06 -6091.147209 0.0325 MDMin: 55 12:13:06 -6091.147214 0.0300 MDMin: 56 12:13:07 -6091.147217 0.0114 MDMin: 57 12:13:08 -6091.147221 0.0099 MDMin: 58 12:13:08 -6091.147227 0.0213 MDMin: 59 12:13:09 -6091.147232 0.0314 MDMin: 60 12:13:10 -6091.147235 0.0205 MDMin: 61 12:13:10 -6091.147237 0.0084 MDMin: 62 12:13:11 -6091.147241 0.0174 MDMin: 63 12:13:11 -6091.147246 0.0417 MDMin: 64 12:13:12 -6091.147249 0.0496 MDMin: 65 12:13:13 -6091.147251 0.0414 MDMin: 66 12:13:14 -6091.147252 0.0307 MDMin: 67 12:13:14 -6091.147255 0.0402 MDMin: 68 12:13:15 -6091.147257 0.0624 MDMin: 69 12:13:16 -6091.147259 0.0767 MDMin: 70 12:13:16 -6091.147261 0.0700 MDMin: 71 12:13:17 -6091.147262 0.0507 MDMin: 72 12:13:17 -6091.147264 0.0363 MDMin: 73 12:13:18 -6091.147265 0.0399 MDMin: 74 12:13:19 -6091.147267 0.0565 MDMin: 75 12:13:19 -6091.147269 0.0705 MDMin: 76 12:13:20 -6091.147270 0.0691 MDMin: 77 12:13:21 -6091.147271 0.0537 MDMin: 78 12:13:21 -6091.147272 0.0384 MDMin: 79 12:13:22 -6091.147274 0.0401 MDMin: 80 12:13:22 -6091.147275 0.0559 MDMin: 81 12:13:23 -6091.147276 0.0713 MDMin: 82 12:13:23 -6091.147278 0.0722 MDMin: 83 12:13:24 -6091.147279 0.0584 MDMin: 84 12:13:24 -6091.147279 0.0424 MDMin: 85 12:13:25 -6091.147280 0.0421 MDMin: 86 12:13:26 -6091.147282 0.0569 MDMin: 87 12:13:27 -6091.147283 0.0734 MDMin: 88 12:13:27 -6091.147284 0.0766 MDMin: 89 12:13:28 -6091.147285 0.0644 MDMin: 90 12:13:28 -6091.147285 0.0479 MDMin: 91 12:13:29 -6091.147286 0.0455 MDMin: 92 12:13:30 -6091.147287 0.0592 MDMin: 93 12:13:30 -6091.147288 0.0765 MDMin: 94 12:13:31 -6091.147289 0.0818 MDMin: 95 12:13:31 -6091.147290 0.0713 MDMin: 96 12:13:32 -6091.147290 0.0545 MDMin: 97 12:13:33 -6091.147291 0.0502 MDMin: 98 12:13:34 -6091.147292 0.0624 MDMin: 99 12:13:34 -6091.147293 0.0803 MDMin: 100 12:13:35 -6091.147294 0.0877 MDMin: 101 12:13:36 -6091.147294 0.0790 MDMin: 102 12:13:36 -6091.147295 0.0621 MDMin: 103 12:13:37 -6091.147295 0.0558 MDMin: 104 12:13:38 -6091.147296 0.0666 MDMin: 105 12:13:38 -6091.147297 0.0848 MDMin: 106 12:13:39 -6091.147297 0.0942 MDMin: 107 12:13:39 -6091.147298 0.0872 MDMin: 108 12:13:40 -6091.147298 0.0704 MDMin: 109 12:13:40 -6091.147299 0.0625 MDMin: 110 12:13:41 -6091.147299 0.0716 MDMin: 111 12:13:42 -6091.147300 0.0900 MDMin: 112 12:13:43 -6091.147301 0.1011 MDMin: 113 12:13:43 -6091.147301 0.0960 MDMin: 114 12:13:43 -6091.147301 0.0796 MDMin: 115 12:13:44 -6091.147302 0.0701 MDMin: 116 12:13:44 -6091.147302 0.0775 MDMin: 117 12:13:44 -6091.147303 0.0958 MDMin: 118 12:13:45 -6091.147303 0.1086 MDMin: 119 12:13:46 -6091.147304 0.1055 MDMin: 120 12:13:47 -6091.147304 0.0896 MDMin: 121 12:13:47 -6091.147304 0.0789 MDMin: 122 12:13:48 -6091.147305 0.0845 MDMin: 123 12:13:49 -6091.147305 0.1025 MDMin: 124 12:13:49 -6091.147305 0.1170 MDMin: 125 12:13:50 -6091.147306 0.1159 MDMin: 126 12:13:50 -6091.147306 0.1008 MDMin: 127 12:13:51 -6091.147306 0.0890 MDMin: 128 12:13:52 -6091.147307 0.0928 MDMin: 129 12:13:53 -6091.147307 0.1105 MDMin: 130 12:13:54 -6091.147307 0.1264 MDMin: 131 12:13:54 -6091.147307 0.1275 MDMin: 132 12:13:55 -6091.147308 0.1134 MDMin: 133 12:13:55 -6091.147308 0.1007 MDMin: 134 12:13:56 -6091.147308 0.1027 MDMin: 135 12:13:57 -6091.147308 0.1198 MDMin: 136 12:13:57 -6091.147308 0.1371 MDMin: 137 12:13:58 -6091.147308 0.1403 MDMin: 138 12:13:58 -6091.147309 0.1274 MDMin: 139 12:13:59 -6091.147309 0.1141 MDMin: 140 12:14:00 -6091.147309 0.1143 MDMin: 141 12:14:00 -6091.147309 0.1308 MDMin: 142 12:14:01 -6091.147309 0.1492 MDMin: 143 12:14:02 -6091.147309 0.1545 MDMin: 144 12:14:02 -6091.147309 0.1429 MDMin: 145 12:14:03 -6091.147309 0.1293 MDMin: 146 12:14:03 -6091.147309 0.1276 MDMin: 147 12:14:03 -6091.147309 0.1432 MDMin: 148 12:14:04 -6091.147309 0.1623 MDMin: 149 12:14:04 -6091.147309 0.1695 MDMin: 150 12:14:05 -6091.147309 0.1591 MDMin: 151 12:14:05 -6091.147309 0.1449 MDMin: 152 12:14:05 -6091.147309 0.1413 MDMin: 153 12:14:06 -6091.147309 0.1555 MDMin: 154 12:14:06 -6091.147309 0.1748 MDMin: 155 12:14:07 -6091.147309 0.1832 MDMin: 156 12:14:07 -6091.147309 0.1734 MDMin: 157 12:14:08 -6091.147308 0.1585 MDMin: 158 12:14:08 -6091.147308 0.1527 MDMin: 159 12:14:09 -6091.147308 0.1652 MDMin: 160 12:14:09 -6091.147308 0.1841 MDMin: 161 12:14:10 -6091.147308 0.1932 MDMin: 162 12:14:11 -6091.147307 0.1837 MDMin: 163 12:14:11 -6091.147307 0.1679 MDMin: 164 12:14:12 -6091.147307 0.1598 MDMin: 165 12:14:12 -6091.147307 0.1705 MDMin: 166 12:14:13 -6091.147306 0.1886 MDMin: 167 12:14:14 -6091.147306 0.1979 MDMin: 168 12:14:14 -6091.147306 0.1882 MDMin: 169 12:14:15 -6091.147306 0.1713 MDMin: 170 12:14:15 -6091.147305 0.1610 MDMin: 171 12:14:15 -6091.147305 0.1698 MDMin: 172 12:14:16 -6091.147305 0.1868 MDMin: 173 12:14:16 -6091.147304 0.1959 MDMin: 174 12:14:17 -6091.147304 0.1859 MDMin: 175 12:14:18 -6091.147303 0.1678 MDMin: 176 12:14:18 -6091.147303 0.1556 MDMin: 177 12:14:18 -6091.147303 0.1627 MDMin: 178 12:14:19 -6091.147302 0.1788 MDMin: 179 12:14:19 -6091.147302 0.1875 MDMin: 180 12:14:20 -6091.147301 0.1774 MDMin: 181 12:14:20 -6091.147301 0.1584 MDMin: 182 12:14:21 -6091.147300 0.1447 MDMin: 183 12:14:21 -6091.147300 0.1503 MDMin: 184 12:14:22 -6091.147299 0.1657 MDMin: 185 12:14:22 -6091.147298 0.1743 MDMin: 186 12:14:22 -6091.147298 0.1644 MDMin: 187 12:14:23 -6091.147297 0.1448 MDMin: 188 12:14:23 -6091.147297 0.1301 MDMin: 189 12:14:24 -6091.147296 0.1346 MDMin: 190 12:14:24 -6091.147295 0.1495 MDMin: 191 12:14:25 -6091.147295 0.1583 MDMin: 192 12:14:25 -6091.147294 0.1489 MDMin: 193 12:14:26 -6091.147294 0.1291 MDMin: 194 12:14:26 -6091.147293 0.1138 MDMin: 195 12:14:26 -6091.147292 0.1176 MDMin: 196 12:14:27 -6091.147291 0.1324 MDMin: 197 12:14:27 -6091.147291 0.1416 MDMin: 198 12:14:27 -6091.147290 0.1331 MDMin: 199 12:14:28 -6091.147289 0.1134 MDMin: 200 12:14:28 -6091.147289 0.0977 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.145901 Iterations: 15 Function evaluations: 30 Formation Energy: 3.485145718048443 Migration Energy: 1.8552581412732252 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8561911242022688, 3.4852128181541957] [6, 1.8554513899139238, 3.4851625710621192] [7, 1.8552581412732252, 3.485145718048443] [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: [1.8561911242022688, 1.8554513899139238] Fitting Results: (array([1.85443527, 0.2194816 ]), 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: [1.8554513899139238, 1.8552581412732252] Fitting Results: (array([1.85492947, 0.11273547]), 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: [1.8561911242022688, 1.8554513899139238, 1.8552581412732252] Fitting Results: (array([1.85465682, 0.18849704]), array([9.47285737e-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: [3.4852128181541957, 3.4851625710621192] Fitting Results: (array([3.48509355, 0.01490848]), 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: [3.4851625710621192, 3.485145718048443] Fitting Results: (array([3.48511705, 0.00983154]), 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: [3.4852128181541957, 3.4851625710621192, 3.485145718048443] Fitting Results: (array([3.48510409, 0.01343483]), array([2.14279078e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.854929466419754, 0.0002726486001423112] Vacancy Formation Energy: [3.4851170546551042, 1.2967392545970569e-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" 1.854929466419754 "source-unit" "eV" "source-std-uncert-value" 0.0002726486001423112 } "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" 3.4851170546551042 "source-unit" "eV" "source-std-uncert-value" 1.2967392545970569e-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" -17.79996001311593 "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" ] } } ]