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: Nb MEAM_LAMMPS_LeeBaskesKim_2001_Nb__MO_802302521552_001 bcc [3.302443534135818] 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 15:50:33 -1856.295580 0.6434 MDMin: 1 15:50:34 -1856.356059 0.4910 MDMin: 2 15:50:34 -1856.488789 0.3896 MDMin: 3 15:50:35 -1856.591013 0.2608 MDMin: 4 15:50:36 -1856.638057 4.5879 MDMin: 5 15:50:36 -1856.644477 0.3095 MDMin: 6 15:50:37 -1856.649300 0.2762 MDMin: 7 15:50:37 -1856.656373 0.1934 MDMin: 8 15:50:38 -1856.663776 0.1107 MDMin: 9 15:50:39 -1856.669669 0.0873 MDMin: 10 15:50:39 -1856.672902 0.0974 MDMin: 11 15:50:40 -1856.673151 0.0697 MDMin: 12 15:50:41 -1856.673759 0.0652 MDMin: 13 15:50:41 -1856.674226 0.0609 MDMin: 14 15:50:42 -1856.674774 0.0548 MDMin: 15 15:50:42 -1856.675323 0.0471 MDMin: 16 15:50:43 -1856.675733 0.0396 MDMin: 17 15:50:44 -1856.675874 0.0364 MDMin: 18 15:50:45 -1856.675933 0.0348 MDMin: 19 15:50:45 -1856.676017 0.0320 MDMin: 20 15:50:46 -1856.676093 0.0283 MDMin: 21 15:50:46 -1856.676124 0.0240 MDMin: 22 15:50:47 -1856.676069 0.0197 MDMin: 23 15:50:47 -1856.675963 0.0174 MDMin: 24 15:50:48 -1856.675949 0.0172 MDMin: 25 15:50:48 -1856.675902 0.0166 MDMin: 26 15:50:49 -1856.675839 0.0159 MDMin: 27 15:50:49 -1856.675740 0.0147 MDMin: 28 15:50:50 -1856.675600 0.0128 MDMin: 29 15:50:51 -1856.675432 0.0124 MDMin: 30 15:50:51 -1856.675315 0.0121 MDMin: 31 15:50:52 -1856.675261 0.0120 MDMin: 32 15:50:52 -1856.675170 0.0118 MDMin: 33 15:50:52 -1856.675042 0.0116 MDMin: 34 15:50:52 -1856.674882 0.0113 MDMin: 35 15:50:52 -1856.674694 0.0109 MDMin: 36 15:50:53 -1856.674492 0.0108 MDMin: 37 15:50:53 -1856.674308 0.0265 MDMin: 38 15:50:53 -1856.674263 0.0655 MDMin: 39 15:50:53 -1856.674251 0.0102 MDMin: 40 15:50:53 -1856.674213 0.0106 MDMin: 41 15:50:53 -1856.674153 0.0154 MDMin: 42 15:50:54 -1856.674076 0.0610 MDMin: 43 15:50:54 -1856.674046 0.0862 MDMin: 44 15:50:54 -1856.674033 0.0098 MDMin: 45 15:50:55 -1856.673996 0.0101 MDMin: 46 15:50:55 -1856.673931 0.0132 MDMin: 47 15:50:56 -1856.673844 0.0506 MDMin: 48 15:50:56 -1856.673804 0.0943 MDMin: 49 15:50:57 -1856.673790 0.0106 MDMin: 50 15:50:57 -1856.673753 0.0124 MDMin: 51 15:50:57 -1856.673690 0.0291 MDMin: 52 15:50:57 -1856.673633 0.0811 MDMin: 53 15:50:57 -1856.673613 0.0333 MDMin: 54 15:50:57 -1856.673597 0.0111 MDMin: 55 15:50:58 -1856.673550 0.0143 MDMin: 56 15:50:58 -1856.673488 0.2278 MDMin: 57 15:50:59 -1856.673451 1.4237 MDMin: 58 15:51:00 -1856.673412 0.6549 MDMin: 59 15:51:00 -1856.673395 0.5292 MDMin: 60 15:51:01 -1856.673342 1.0487 MDMin: 61 15:51:02 -1856.673321 0.5733 MDMin: 62 15:51:02 -1856.673302 1.3233 MDMin: 63 15:51:03 -1856.673262 0.6086 MDMin: 64 15:51:04 -1856.673245 0.3903 MDMin: 65 15:51:04 -1856.673193 0.7458 MDMin: 66 15:51:05 -1856.673166 0.5572 MDMin: 67 15:51:06 -1856.673149 0.3271 MDMin: 68 15:51:06 -1856.673092 0.8189 MDMin: 69 15:51:07 -1856.673068 0.5126 MDMin: 70 15:51:07 -1856.673051 0.2759 MDMin: 71 15:51:08 -1856.672993 0.7699 MDMin: 72 15:51:09 -1856.672971 0.4556 MDMin: 73 15:51:09 -1856.672954 0.2025 MDMin: 74 15:51:09 -1856.672895 0.6157 MDMin: 75 15:51:10 -1856.672872 0.3860 MDMin: 76 15:51:11 -1856.672856 0.1296 MDMin: 77 15:51:11 -1856.672796 0.4022 MDMin: 78 15:51:12 -1856.672771 0.3097 MDMin: 79 15:51:12 -1856.672755 0.0722 MDMin: 80 15:51:13 -1856.672698 0.2150 MDMin: 81 15:51:14 -1856.672663 0.2716 MDMin: 82 15:51:15 -1856.672648 0.0550 MDMin: 83 15:51:15 -1856.672592 0.1770 MDMin: 84 15:51:16 -1856.672557 0.2325 MDMin: 85 15:51:17 -1856.672542 0.0385 MDMin: 86 15:51:17 -1856.672488 0.1340 MDMin: 87 15:51:18 -1856.672448 0.2043 MDMin: 88 15:51:19 -1856.672432 0.0253 MDMin: 89 15:51:19 -1856.672382 0.0313 MDMin: 90 15:51:20 -1856.672306 0.0882 MDMin: 91 15:51:21 -1856.672253 0.3210 MDMin: 92 15:51:22 -1856.672237 0.1019 MDMin: 93 15:51:22 -1856.672223 0.0164 MDMin: 94 15:51:23 -1856.672178 0.0323 MDMin: 95 15:51:23 -1856.672109 0.0739 MDMin: 96 15:51:24 -1856.672058 0.2494 MDMin: 97 15:51:25 -1856.672042 0.0674 MDMin: 98 15:51:25 -1856.672028 0.0138 MDMin: 99 15:51:26 -1856.671984 0.0235 MDMin: 100 15:51:26 -1856.671912 0.0457 MDMin: 101 15:51:26 -1856.671839 0.2179 MDMin: 102 15:51:26 -1856.671818 0.0909 MDMin: 103 15:51:26 -1856.671804 0.0202 MDMin: 104 15:51:26 -1856.671756 0.0443 MDMin: 105 15:51:26 -1856.671691 0.0877 MDMin: 106 15:51:26 -1856.671655 0.1364 MDMin: 107 15:51:27 -1856.671640 0.0145 MDMin: 108 15:51:27 -1856.671600 0.0236 MDMin: 109 15:51:27 -1856.671532 0.0490 MDMin: 110 15:51:27 -1856.671470 0.1932 MDMin: 111 15:51:27 -1856.671450 0.1198 MDMin: 112 15:51:27 -1856.671435 0.0309 MDMin: 113 15:51:27 -1856.671400 0.0564 MDMin: 114 15:51:27 -1856.671355 0.1467 MDMin: 115 15:51:27 -1856.671330 0.1478 MDMin: 116 15:51:27 -1856.671315 0.0373 MDMin: 117 15:51:28 -1856.671286 0.0490 MDMin: 118 15:51:28 -1856.671244 0.1163 MDMin: 119 15:51:28 -1856.671216 0.1442 MDMin: 120 15:51:28 -1856.671199 0.0525 MDMin: 121 15:51:28 -1856.671177 0.0435 MDMin: 122 15:51:28 -1856.671139 0.0874 MDMin: 123 15:51:28 -1856.671107 0.1345 MDMin: 124 15:51:28 -1856.671088 0.0749 MDMin: 125 15:51:29 -1856.671071 0.0319 MDMin: 126 15:51:29 -1856.671035 0.0584 MDMin: 127 15:51:29 -1856.670995 0.1290 MDMin: 128 15:51:29 -1856.670973 0.1034 MDMin: 129 15:51:29 -1856.670958 0.0226 MDMin: 130 15:51:29 -1856.670923 0.0386 MDMin: 131 15:51:29 -1856.670875 0.1104 MDMin: 132 15:51:29 -1856.670849 0.1236 MDMin: 133 15:51:29 -1856.670834 0.0238 MDMin: 134 15:51:30 -1856.670804 0.0333 MDMin: 135 15:51:30 -1856.670758 0.0890 MDMin: 136 15:51:30 -1856.670730 0.1154 MDMin: 137 15:51:30 -1856.670714 0.0276 MDMin: 138 15:51:30 -1856.670688 0.0317 MDMin: 139 15:51:31 -1856.670646 0.0747 MDMin: 140 15:51:31 -1856.670616 0.1010 MDMin: 141 15:51:32 -1856.670600 0.0320 MDMin: 142 15:51:32 -1856.670576 0.0302 MDMin: 143 15:51:33 -1856.670537 0.0627 MDMin: 144 15:51:33 -1856.670507 0.0882 MDMin: 145 15:51:34 -1856.670490 0.0355 MDMin: 146 15:51:35 -1856.670468 0.0283 MDMin: 147 15:51:35 -1856.670431 0.0528 MDMin: 148 15:51:36 -1856.670400 0.0780 MDMin: 149 15:51:37 -1856.670381 0.0377 MDMin: 150 15:51:38 -1856.670360 0.0261 MDMin: 151 15:51:39 -1856.670325 0.0446 MDMin: 152 15:51:39 -1856.670291 0.0698 MDMin: 153 15:51:40 -1856.670271 0.0390 MDMin: 154 15:51:41 -1856.670251 0.0237 MDMin: 155 15:51:41 -1856.670216 0.0379 MDMin: 156 15:51:41 -1856.670180 0.0627 MDMin: 157 15:51:42 -1856.670158 0.0398 MDMin: 158 15:51:43 -1856.670138 0.0214 MDMin: 159 15:51:44 -1856.670104 0.0320 MDMin: 160 15:51:44 -1856.670065 0.0560 MDMin: 161 15:51:45 -1856.670041 0.0407 MDMin: 162 15:51:45 -1856.670021 0.0192 MDMin: 163 15:51:46 -1856.669987 0.0269 MDMin: 164 15:51:47 -1856.669944 0.0492 MDMin: 165 15:51:47 -1856.669917 0.0422 MDMin: 166 15:51:48 -1856.669898 0.0173 MDMin: 167 15:51:49 -1856.669862 0.0224 MDMin: 168 15:51:49 -1856.669816 0.0418 MDMin: 169 15:51:50 -1856.669784 0.0444 MDMin: 170 15:51:50 -1856.669764 0.0161 MDMin: 171 15:51:51 -1856.669728 0.0186 MDMin: 172 15:51:51 -1856.669679 0.0335 MDMin: 173 15:51:52 -1856.669639 0.0451 MDMin: 174 15:51:53 -1856.669616 0.0170 MDMin: 175 15:51:54 -1856.669582 0.0161 MDMin: 176 15:51:54 -1856.669532 0.0249 MDMin: 177 15:51:55 -1856.667487 0.8641 MDMin: 178 15:51:55 -1856.670121 0.3713 MDMin: 179 15:51:56 -1856.670111 0.3264 MDMin: 180 15:51:56 -1856.670077 0.2456 MDMin: 181 15:51:57 -1856.670002 0.1104 MDMin: 182 15:51:58 -1856.669847 0.2865 MDMin: 183 15:51:58 -1856.669833 0.0897 MDMin: 184 15:52:00 -1856.669767 0.0460 MDMin: 185 15:52:00 -1856.669753 0.0344 MDMin: 186 15:52:01 -1856.669707 0.0219 MDMin: 187 15:52:02 -1856.669667 0.0176 MDMin: 188 15:52:03 -1856.669596 0.0179 MDMin: 189 15:52:03 -1856.669497 0.0153 MDMin: 190 15:52:03 -1856.669372 0.0188 MDMin: 191 15:52:04 -1856.669251 0.0256 MDMin: 192 15:52:04 -1856.669196 0.0498 MDMin: 193 15:52:05 -1856.669162 0.1786 MDMin: 194 15:52:06 -1856.669125 0.8039 MDMin: 195 15:52:06 -1856.669090 0.1669 MDMin: 196 15:52:06 -1856.669014 0.0591 MDMin: 197 15:52:06 -1856.669001 0.0489 MDMin: 198 15:52:07 -1856.668959 0.0257 MDMin: 199 15:52:07 -1856.668882 0.0156 MDMin: 200 15:52:08 -1856.668776 0.0155 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1856.650093 Iterations: 15 Function evaluations: 30 Formation Energy: 2.7539405264894867 Migration Energy: 0.6259697167843115 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:52:10 -3215.838461 0.6088 MDMin: 1 15:52:10 -3215.899265 0.4925 MDMin: 2 15:52:11 -3216.032593 0.3907 MDMin: 3 15:52:11 -3216.135342 0.2615 MDMin: 4 15:52:12 -3216.182907 4.4739 MDMin: 5 15:52:12 -3216.189444 0.3076 MDMin: 6 15:52:13 -3216.194311 0.2736 MDMin: 7 15:52:14 -3216.201405 0.1900 MDMin: 8 15:52:15 -3216.208761 0.1086 MDMin: 9 15:52:16 -3216.214467 0.0823 MDMin: 10 15:52:17 -3216.217393 0.0968 MDMin: 11 15:52:17 -3216.217558 0.0661 MDMin: 12 15:52:18 -3216.218021 0.0627 MDMin: 13 15:52:19 -3216.218526 0.0583 MDMin: 14 15:52:19 -3216.219090 0.0522 MDMin: 15 15:52:20 -3216.219639 0.0450 MDMin: 16 15:52:21 -3216.220036 0.0389 MDMin: 17 15:52:22 -3216.220181 0.0362 MDMin: 18 15:52:23 -3216.220280 0.0341 MDMin: 19 15:52:24 -3216.220389 0.0313 MDMin: 20 15:52:25 -3216.220482 0.0279 MDMin: 21 15:52:26 -3216.220521 0.0243 MDMin: 22 15:52:27 -3216.220500 0.0222 MDMin: 23 15:52:27 -3216.220482 0.0215 MDMin: 24 15:52:29 -3216.220440 0.0203 MDMin: 25 15:52:29 -3216.220362 0.0186 MDMin: 26 15:52:30 -3216.220235 0.0168 MDMin: 27 15:52:31 -3216.220072 0.0149 MDMin: 28 15:52:32 -3216.219989 0.0133 MDMin: 29 15:52:33 -3216.219940 0.0128 MDMin: 30 15:52:33 -3216.219852 0.0127 MDMin: 31 15:52:34 -3216.219726 0.0124 MDMin: 32 15:52:34 -3216.219563 0.0121 MDMin: 33 15:52:35 -3216.219369 0.0117 MDMin: 34 15:52:36 -3216.219177 0.0114 MDMin: 35 15:52:37 -3216.219100 0.0113 MDMin: 36 15:52:38 -3216.219068 0.0113 MDMin: 37 15:52:39 -3216.219002 0.0113 MDMin: 38 15:52:40 -3216.218912 0.0128 MDMin: 39 15:52:41 -3216.218800 0.0414 MDMin: 40 15:52:42 -3216.218737 0.1385 MDMin: 41 15:52:42 -3216.218723 0.0124 MDMin: 42 15:52:43 -3216.218673 0.0196 MDMin: 43 15:52:44 -3216.218608 0.0597 MDMin: 44 15:52:44 -3216.218577 0.0639 MDMin: 45 15:52:46 -3216.218563 0.0112 MDMin: 46 15:52:46 -3216.218518 0.0138 MDMin: 47 15:52:46 -3216.218448 0.0353 MDMin: 48 15:52:46 -3216.218394 0.0924 MDMin: 49 15:52:47 -3216.218377 0.0193 MDMin: 50 15:52:47 -3216.218353 0.0134 MDMin: 51 15:52:48 -3216.218304 0.0221 MDMin: 52 15:52:49 -3216.218244 0.0604 MDMin: 53 15:52:50 -3216.218215 0.0516 MDMin: 54 15:52:51 -3216.218199 0.0166 MDMin: 55 15:52:51 -3216.218156 0.2772 MDMin: 56 15:52:52 -3216.218120 1.9586 MDMin: 57 15:52:53 -3216.218082 0.5972 MDMin: 58 15:52:54 -3216.218066 0.5265 MDMin: 59 15:52:55 -3216.218014 0.1847 MDMin: 60 15:52:56 -3216.217933 1.5172 MDMin: 61 15:52:56 -3216.217893 0.6961 MDMin: 62 15:52:57 -3216.217876 0.6607 MDMin: 63 15:52:58 -3216.217824 0.8413 MDMin: 64 15:52:59 -3216.217807 0.3781 MDMin: 65 15:52:59 -3216.217790 0.1428 MDMin: 66 15:53:00 -3216.217736 0.1047 MDMin: 67 15:53:00 -3216.217647 0.3290 MDMin: 68 15:53:01 -3216.217604 0.5681 MDMin: 69 15:53:02 -3216.217586 0.2361 MDMin: 70 15:53:03 -3216.217569 0.0545 MDMin: 71 15:53:04 -3216.217517 0.0489 MDMin: 72 15:53:05 -3216.217428 0.0996 MDMin: 73 15:53:06 -3216.217339 0.5503 MDMin: 74 15:53:07 -3216.217316 0.3224 MDMin: 75 15:53:08 -3216.217300 0.0903 MDMin: 76 15:53:09 -3216.217237 0.3426 MDMin: 77 15:53:10 -3216.217215 0.1977 MDMin: 78 15:53:10 -3216.217199 0.0358 MDMin: 79 15:53:11 -3216.217145 0.0726 MDMin: 80 15:53:13 -3216.217083 0.1798 MDMin: 81 15:53:14 -3216.217058 0.1125 MDMin: 82 15:53:14 -3216.217043 0.0263 MDMin: 83 15:53:15 -3216.217002 0.0342 MDMin: 84 15:53:16 -3216.216934 0.0740 MDMin: 85 15:53:17 -3216.216883 0.2521 MDMin: 86 15:53:18 -3216.216866 0.0736 MDMin: 87 15:53:18 -3216.216851 0.0175 MDMin: 88 15:53:19 -3216.216807 0.0238 MDMin: 89 15:53:20 -3216.216733 0.0433 MDMin: 90 15:53:21 -3216.216658 0.2256 MDMin: 91 15:53:22 -3216.216638 0.0952 MDMin: 92 15:53:23 -3216.216623 0.0203 MDMin: 93 15:53:23 -3216.216576 0.0467 MDMin: 94 15:53:24 -3216.216513 0.0875 MDMin: 95 15:53:25 -3216.216480 0.1293 MDMin: 96 15:53:26 -3216.216466 0.0144 MDMin: 97 15:53:27 -3216.216426 0.0239 MDMin: 98 15:53:28 -3216.216359 0.0351 MDMin: 99 15:53:29 -3216.216281 0.1524 MDMin: 100 15:53:30 -3216.216256 0.0785 MDMin: 101 15:53:30 -3216.216241 0.0212 MDMin: 102 15:53:32 -3216.216191 0.0445 MDMin: 103 15:53:32 -3216.216127 0.0759 MDMin: 104 15:53:33 -3216.216093 0.0975 MDMin: 105 15:53:34 -3216.216077 0.0122 MDMin: 106 15:53:34 -3216.216033 0.0187 MDMin: 107 15:53:35 -3216.215958 0.0223 MDMin: 108 15:53:36 -3216.215861 0.0901 MDMin: 109 15:53:37 -3216.215823 0.1162 MDMin: 110 15:53:38 -3216.215808 0.0286 MDMin: 111 15:53:39 -3216.215768 0.0606 MDMin: 112 15:53:40 -3216.215733 0.1103 MDMin: 113 15:53:41 -3216.215711 0.0780 MDMin: 114 15:53:41 -3216.215694 0.0324 MDMin: 115 15:53:42 -3216.215661 0.0524 MDMin: 116 15:53:43 -3216.215623 0.1081 MDMin: 117 15:53:44 -3216.215600 0.0945 MDMin: 118 15:53:45 -3216.215584 0.0257 MDMin: 119 15:53:46 -3216.215552 0.0402 MDMin: 120 15:53:47 -3216.215508 0.0998 MDMin: 121 15:53:48 -3216.215483 0.1063 MDMin: 122 15:53:49 -3216.215467 0.0251 MDMin: 123 15:53:50 -3216.215438 0.0346 MDMin: 124 15:53:51 -3216.215394 0.0864 MDMin: 125 15:53:52 -3216.215367 0.1053 MDMin: 126 15:53:53 -3216.215351 0.0306 MDMin: 127 15:53:54 -3216.215326 0.0321 MDMin: 128 15:53:56 -3216.215287 0.0706 MDMin: 129 15:53:57 -3216.215258 0.0964 MDMin: 130 15:53:57 -3216.215241 0.0398 MDMin: 131 15:53:58 -3216.215220 0.0286 MDMin: 132 15:53:59 -3216.215184 0.0546 MDMin: 133 15:53:59 -3216.215152 0.0889 MDMin: 134 15:53:59 -3216.215133 0.0511 MDMin: 135 15:53:59 -3216.215116 0.0226 MDMin: 136 15:54:00 -3216.215082 0.0394 MDMin: 137 15:54:00 -3216.215043 0.0830 MDMin: 138 15:54:00 -3216.215022 0.0646 MDMin: 139 15:54:01 -3216.215007 0.0159 MDMin: 140 15:54:01 -3216.214973 0.0262 MDMin: 141 15:54:02 -3216.214925 0.0717 MDMin: 142 15:54:03 -3216.214899 0.0819 MDMin: 143 15:54:04 -3216.214885 0.0158 MDMin: 144 15:54:04 -3216.214854 0.0221 MDMin: 145 15:54:05 -3216.214807 0.0576 MDMin: 146 15:54:06 -3216.214777 0.0804 MDMin: 147 15:54:06 -3216.214762 0.0210 MDMin: 148 15:54:07 -3216.214736 0.0215 MDMin: 149 15:54:08 -3216.214695 0.0453 MDMin: 150 15:54:09 -3216.214663 0.0691 MDMin: 151 15:54:10 -3216.214645 0.0276 MDMin: 152 15:54:11 -3216.214623 0.0196 MDMin: 153 15:54:11 -3216.214586 0.0346 MDMin: 154 15:54:12 -3216.214549 0.0610 MDMin: 155 15:54:13 -3216.214529 0.0344 MDMin: 156 15:54:14 -3216.214510 0.0155 MDMin: 157 15:54:15 -3216.214473 0.0242 MDMin: 158 15:54:16 -3216.214428 0.0540 MDMin: 159 15:54:16 -3216.214403 0.0442 MDMin: 160 15:54:17 -3216.214387 0.0102 MDMin: 161 15:54:18 -3216.214348 0.0121 MDMin: 162 15:54:19 -3216.214285 0.0313 MDMin: 163 15:54:20 -3216.214235 0.0683 MDMin: 164 15:54:20 -3216.214218 0.0098 MDMin: 165 15:54:21 -3216.214181 0.0109 MDMin: 166 15:54:22 -3216.214120 0.0230 MDMin: 167 15:54:23 -3216.214061 0.0541 MDMin: 168 15:54:24 -3216.214040 0.0158 MDMin: 169 15:54:24 -3216.214012 0.0121 MDMin: 170 15:54:25 -3216.213964 0.0181 MDMin: 171 15:54:26 -3216.213911 0.0321 MDMin: 172 15:54:27 -3216.213880 0.0214 MDMin: 173 15:54:28 -3216.213855 0.0129 MDMin: 174 15:54:29 -3216.212388 0.7954 MDMin: 175 15:54:29 -3216.214427 0.4137 MDMin: 176 15:54:30 -3216.214418 0.3392 MDMin: 177 15:54:31 -3216.214384 0.2271 MDMin: 178 15:54:32 -3216.214304 0.0410 MDMin: 179 15:54:33 -3216.214135 0.2202 MDMin: 180 15:54:34 -3216.214121 0.0808 MDMin: 181 15:54:35 -3216.214062 0.0438 MDMin: 182 15:54:35 -3216.214049 0.0261 MDMin: 183 15:54:36 -3216.214003 0.0271 MDMin: 184 15:54:37 -3216.213986 0.0213 MDMin: 185 15:54:38 -3216.213939 0.0142 MDMin: 186 15:54:38 -3216.213859 0.0192 MDMin: 187 15:54:39 -3216.213763 0.0095 MDMin: 188 15:54:40 -3216.213626 0.0383 MDMin: 189 15:54:41 -3216.213546 0.0199 MDMin: 190 15:54:41 -3216.213534 0.0149 MDMin: 191 15:54:42 -3216.213491 0.0227 MDMin: 192 15:54:42 -3216.213454 0.0141 MDMin: 193 15:54:43 -3216.213385 0.0171 MDMin: 194 15:54:44 -3216.213304 0.0808 MDMin: 195 15:54:45 -3216.213259 0.2857 MDMin: 196 15:54:46 -3216.213222 0.3280 MDMin: 197 15:54:47 -3216.213172 0.1519 MDMin: 198 15:54:48 -3216.213095 0.0884 MDMin: 199 15:54:49 -3216.212986 0.1864 MDMin: 200 15:54:50 -3216.212968 0.1229 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3216.193804 Iterations: 18 Function evaluations: 36 Formation Energy: 2.7502643149650794 Migration Energy: 0.6259376005095874 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:54:51 -5113.220303 0.5858 MDMin: 1 15:54:52 -5113.281331 0.4923 MDMin: 2 15:54:53 -5113.414989 0.3905 MDMin: 3 15:54:55 -5113.517816 0.2612 MDMin: 4 15:54:56 -5113.565364 4.3993 MDMin: 5 15:54:57 -5113.571947 0.3064 MDMin: 6 15:54:58 -5113.576834 0.2720 MDMin: 7 15:54:59 -5113.583927 0.1878 MDMin: 8 15:55:00 -5113.591245 0.1072 MDMin: 9 15:55:01 -5113.596845 0.0796 MDMin: 10 15:55:02 -5113.599615 0.0922 MDMin: 11 15:55:03 -5113.599739 0.0634 MDMin: 12 15:55:05 -5113.600121 0.0605 MDMin: 13 15:55:06 -5113.600645 0.0556 MDMin: 14 15:55:08 -5113.601176 0.0494 MDMin: 15 15:55:08 -5113.601641 0.0429 MDMin: 16 15:55:10 -5113.601925 0.0382 MDMin: 17 15:55:10 -5113.602035 0.0360 MDMin: 18 15:55:11 -5113.602146 0.0335 MDMin: 19 15:55:12 -5113.602253 0.0303 MDMin: 20 15:55:13 -5113.602323 0.0269 MDMin: 21 15:55:14 -5113.602330 0.0243 MDMin: 22 15:55:15 -5113.602315 0.0232 MDMin: 23 15:55:16 -5113.602285 0.0220 MDMin: 24 15:55:17 -5113.602226 0.0204 MDMin: 25 15:55:18 -5113.602127 0.0186 MDMin: 26 15:55:19 -5113.601998 0.0170 MDMin: 27 15:55:19 -5113.601921 0.0163 MDMin: 28 15:55:20 -5113.601863 0.0158 MDMin: 29 15:55:20 -5113.601771 0.0148 MDMin: 30 15:55:22 -5113.601638 0.0127 MDMin: 31 15:55:23 -5113.601465 0.0123 MDMin: 32 15:55:23 -5113.601284 0.0120 MDMin: 33 15:55:25 -5113.601184 0.0118 MDMin: 34 15:55:26 -5113.601144 0.0118 MDMin: 35 15:55:28 -5113.601066 0.0117 MDMin: 36 15:55:29 -5113.600958 0.0115 MDMin: 37 15:55:30 -5113.600824 0.0114 MDMin: 38 15:55:31 -5113.600679 0.0153 MDMin: 39 15:55:32 -5113.600586 0.0504 MDMin: 40 15:55:32 -5113.600559 0.0319 MDMin: 41 15:55:33 -5113.600525 0.0334 MDMin: 42 15:55:35 -5113.600488 0.0376 MDMin: 43 15:55:35 -5113.600454 0.0380 MDMin: 44 15:55:36 -5113.600424 0.0310 MDMin: 45 15:55:37 -5113.600390 0.0328 MDMin: 46 15:55:38 -5113.600353 0.0373 MDMin: 47 15:55:38 -5113.600319 0.0377 MDMin: 48 15:55:40 -5113.600289 0.0307 MDMin: 49 15:55:40 -5113.600254 0.0323 MDMin: 50 15:55:41 -5113.600217 0.0370 MDMin: 51 15:55:42 -5113.600184 0.0373 MDMin: 52 15:55:43 -5113.600153 0.0304 MDMin: 53 15:55:44 -5113.600118 0.0319 MDMin: 54 15:55:45 -5113.600081 0.0538 MDMin: 55 15:55:46 -5113.600046 0.4465 MDMin: 56 15:55:47 -5113.600008 1.6890 MDMin: 57 15:55:48 -5113.599965 0.7349 MDMin: 58 15:55:49 -5113.599948 0.7388 MDMin: 59 15:55:50 -5113.599898 1.2556 MDMin: 60 15:55:50 -5113.599852 0.8792 MDMin: 61 15:55:51 -5113.599835 0.5035 MDMin: 62 15:55:52 -5113.599794 0.6150 MDMin: 63 15:55:53 -5113.599769 0.4936 MDMin: 64 15:55:54 -5113.599752 0.1545 MDMin: 65 15:55:55 -5113.599692 0.3579 MDMin: 66 15:55:56 -5113.599650 0.5114 MDMin: 67 15:55:56 -5113.599633 0.2168 MDMin: 68 15:55:57 -5113.599569 0.7745 MDMin: 69 15:55:58 -5113.599545 0.4857 MDMin: 70 15:55:59 -5113.599527 0.2111 MDMin: 71 15:56:00 -5113.599463 0.7975 MDMin: 72 15:56:00 -5113.599439 0.4706 MDMin: 73 15:56:02 -5113.599422 0.2202 MDMin: 74 15:56:02 -5113.599360 0.8258 MDMin: 75 15:56:03 -5113.599337 0.4442 MDMin: 76 15:56:03 -5113.599320 0.1995 MDMin: 77 15:56:05 -5113.599259 0.7821 MDMin: 78 15:56:05 -5113.599236 0.4080 MDMin: 79 15:56:06 -5113.599220 0.1607 MDMin: 80 15:56:07 -5113.599158 0.6620 MDMin: 81 15:56:07 -5113.599136 0.3538 MDMin: 82 15:56:08 -5113.599119 0.1040 MDMin: 83 15:56:10 -5113.599058 0.4488 MDMin: 84 15:56:11 -5113.599033 0.2815 MDMin: 85 15:56:12 -5113.599017 0.0550 MDMin: 86 15:56:12 -5113.598959 0.2245 MDMin: 87 15:56:13 -5113.598922 0.2548 MDMin: 88 15:56:14 -5113.598906 0.0526 MDMin: 89 15:56:15 -5113.598850 0.1981 MDMin: 90 15:56:16 -5113.598812 0.2300 MDMin: 91 15:56:17 -5113.598795 0.0388 MDMin: 92 15:56:18 -5113.598740 0.1243 MDMin: 93 15:56:18 -5113.598686 0.2142 MDMin: 94 15:56:19 -5113.598664 0.0769 MDMin: 95 15:56:20 -5113.598633 0.0603 MDMin: 96 15:56:20 -5113.598587 0.1722 MDMin: 97 15:56:21 -5113.598554 0.1564 MDMin: 98 15:56:21 -5113.598535 0.0327 MDMin: 99 15:56:22 -5113.598489 0.0323 MDMin: 100 15:56:23 -5113.598417 0.1221 MDMin: 101 15:56:23 -5113.598358 0.2119 MDMin: 102 15:56:24 -5113.598340 0.0387 MDMin: 103 15:56:25 -5113.598281 0.1172 MDMin: 104 15:56:26 -5113.598231 0.1657 MDMin: 105 15:56:27 -5113.598211 0.0340 MDMin: 106 15:56:27 -5113.598164 0.0333 MDMin: 107 15:56:28 -5113.598092 0.1151 MDMin: 108 15:56:29 -5113.598036 0.1719 MDMin: 109 15:56:30 -5113.598018 0.0358 MDMin: 110 15:56:31 -5113.597959 0.0961 MDMin: 111 15:56:31 -5113.597903 0.1348 MDMin: 112 15:56:32 -5113.597880 0.0491 MDMin: 113 15:56:34 -5113.597840 0.0447 MDMin: 114 15:56:35 -5113.597782 0.1207 MDMin: 115 15:56:36 -5113.597742 0.1057 MDMin: 116 15:56:37 -5113.597722 0.0192 MDMin: 117 15:56:37 -5113.597670 0.0172 MDMin: 118 15:56:38 -5113.597585 0.0219 MDMin: 119 15:56:39 -5113.597466 0.0344 MDMin: 120 15:56:40 -5113.597329 0.1997 MDMin: 121 15:56:41 -5113.597300 0.1094 MDMin: 122 15:56:43 -5113.597284 0.0453 MDMin: 123 15:56:44 -5113.597230 0.0944 MDMin: 124 15:56:45 -5113.597194 0.0713 MDMin: 125 15:56:46 -5113.597171 0.0282 MDMin: 126 15:56:47 -5113.597123 0.0292 MDMin: 127 15:56:48 -5113.597055 0.0800 MDMin: 128 15:56:49 -5113.597009 0.0860 MDMin: 129 15:56:49 -5113.596990 0.0189 MDMin: 130 15:56:50 -5113.596938 0.0398 MDMin: 131 15:56:51 -5113.596880 0.1480 MDMin: 132 15:56:52 -5113.596857 0.1298 MDMin: 133 15:56:52 -5113.596842 0.0275 MDMin: 134 15:56:54 -5113.596814 0.0379 MDMin: 135 15:56:54 -5113.596770 0.0975 MDMin: 136 15:56:55 -5113.596743 0.1241 MDMin: 137 15:56:56 -5113.596727 0.0351 MDMin: 138 15:56:57 -5113.596703 0.0357 MDMin: 139 15:56:58 -5113.596664 0.0786 MDMin: 140 15:56:58 -5113.596635 0.1108 MDMin: 141 15:56:59 -5113.596617 0.0458 MDMin: 142 15:57:00 -5113.596597 0.0314 MDMin: 143 15:57:01 -5113.596562 0.0599 MDMin: 144 15:57:02 -5113.596529 0.1012 MDMin: 145 15:57:03 -5113.596510 0.0586 MDMin: 146 15:57:03 -5113.596493 0.0236 MDMin: 147 15:57:04 -5113.596458 0.0416 MDMin: 148 15:57:04 -5113.596418 0.0934 MDMin: 149 15:57:05 -5113.596396 0.0750 MDMin: 150 15:57:07 -5113.596381 0.0144 MDMin: 151 15:57:08 -5113.596345 0.0239 MDMin: 152 15:57:09 -5113.596292 0.0730 MDMin: 153 15:57:09 -5113.596263 0.0998 MDMin: 154 15:57:10 -5113.596248 0.0166 MDMin: 155 15:57:11 -5113.596219 0.0210 MDMin: 156 15:57:12 -5113.596172 0.0518 MDMin: 157 15:57:13 -5113.596141 0.0742 MDMin: 158 15:57:14 -5113.596125 0.0220 MDMin: 159 15:57:15 -5113.596103 0.0200 MDMin: 160 15:57:16 -5113.596065 0.0437 MDMin: 161 15:57:17 -5113.596033 0.0756 MDMin: 162 15:57:17 -5113.596015 0.0407 MDMin: 163 15:57:18 -5113.595998 0.0191 MDMin: 164 15:57:19 -5113.595964 0.0354 MDMin: 165 15:57:20 -5113.595926 0.0772 MDMin: 166 15:57:21 -5113.595906 0.0591 MDMin: 167 15:57:22 -5113.595892 0.0129 MDMin: 168 15:57:23 -5113.595858 0.0221 MDMin: 169 15:57:23 -5113.595809 0.0648 MDMin: 170 15:57:24 -5113.595783 0.0809 MDMin: 171 15:57:25 -5113.595769 0.0152 MDMin: 172 15:57:26 -5113.595741 0.0202 MDMin: 173 15:57:27 -5113.595696 0.0514 MDMin: 174 15:57:28 -5113.595667 0.0752 MDMin: 175 15:57:29 -5113.595652 0.0229 MDMin: 176 15:57:29 -5113.595630 0.0195 MDMin: 177 15:57:30 -5113.595592 0.0391 MDMin: 178 15:57:31 -5113.595559 0.0656 MDMin: 179 15:57:32 -5113.595541 0.0324 MDMin: 180 15:57:33 -5113.595523 0.0162 MDMin: 181 15:57:33 -5113.595488 0.0278 MDMin: 182 15:57:34 -5113.595449 0.0596 MDMin: 183 15:57:35 -5113.595346 0.7950 MDMin: 184 15:57:36 -5113.596010 0.4183 MDMin: 185 15:57:37 -5113.596001 0.3412 MDMin: 186 15:57:38 -5113.595969 0.2281 MDMin: 187 15:57:38 -5113.595891 0.0421 MDMin: 188 15:57:39 -5113.595737 0.3661 MDMin: 189 15:57:41 -5113.595724 0.0801 MDMin: 190 15:57:42 -5113.595666 0.0427 MDMin: 191 15:57:42 -5113.595653 0.0256 MDMin: 192 15:57:43 -5113.595609 0.0268 MDMin: 193 15:57:44 -5113.595587 0.0195 MDMin: 194 15:57:45 -5113.595535 0.0144 MDMin: 195 15:57:45 -5113.595456 0.0250 MDMin: 196 15:57:46 -5113.595385 0.0776 MDMin: 197 15:57:47 -5113.595366 0.0146 MDMin: 198 15:57:48 -5113.595337 0.0160 MDMin: 199 15:57:49 -5113.595285 0.0160 MDMin: 200 15:57:49 -5113.595217 0.0284 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5113.577559 Iterations: 19 Function evaluations: 38 Formation Energy: 2.7483113073576533 Migration Energy: 0.6241387598229267 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6259697167843115, 2.7539405264894867] [6, 0.6259376005095874, 2.7502643149650794] [7, 0.6241387598229267, 2.7483113073576533] [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: [0.6259697167843115, 0.6259376005095874] Fitting Results: (array([0.62589348, 0.009529 ]), 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: [0.6259376005095874, 0.6241387598229267] Fitting Results: (array([0.62107931, 1.04938983]), 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: [0.6259697167843115, 0.6259376005095874, 0.6241387598229267] Fitting Results: (array([0.6237353 , 0.31136316]), array([8.98932702e-07]), 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: [2.7539405264894867, 2.7502643149650794] Fitting Results: (array([2.74521457, 1.09074408]), 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: [2.7502643149650794, 2.7483113073576533] Fitting Results: (array([2.74498966, 1.1393262 ]), 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: [2.7539405264894867, 2.7502643149650794, 2.7483113073576533] Fitting Results: (array([2.74511374, 1.10484572]), array([1.96213878e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6210793142456142, 0.0026559895557516366] Vacancy Formation Energy: [2.7449896566237624, 0.00012408738544777975] 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" 0.6210793142456142 "source-unit" "eV" "source-std-uncert-value" 0.0026559895557516366 } "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" 3.302443534135818 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443534135818 "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" [ "Nb" ] } } { "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" 2.7449896566237624 "source-unit" "eV" "source-std-uncert-value" 0.00012408738544777975 } "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" 3.302443534135818 "source-unit" "angstrom" } "host-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "host-c" { "source-value" 3.302443534135818 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.940000025986336 "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" 3.302443534135818 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.302443534135818 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.302443534135818 "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" [ "Nb" ] } } ]