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: Co MEAM_LAMMPS_ChoiKimSeol_2017_CoMn__MO_808662295149_002 hcp [2.50016216872027, 4.082747725049898] 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 15:59:22 -1094.999552 1.7668 MDMin: 1 15:59:23 -1095.226636 1.2678 MDMin: 2 15:59:23 -1095.512559 0.3330 MDMin: 3 15:59:24 -1095.592069 0.1240 MDMin: 4 15:59:25 -1095.601833 0.0681 MDMin: 5 15:59:26 -1095.608123 0.0613 MDMin: 6 15:59:26 -1095.611436 0.1130 MDMin: 7 15:59:27 -1095.612756 0.0969 MDMin: 8 15:59:27 -1095.613462 0.0636 MDMin: 9 15:59:28 -1095.614206 0.0735 MDMin: 10 15:59:29 -1095.614816 0.1302 MDMin: 11 15:59:31 -1095.615113 0.0747 MDMin: 12 15:59:31 -1095.615347 0.0350 MDMin: 13 15:59:32 -1095.615643 0.0415 MDMin: 14 15:59:33 -1095.615947 0.0594 MDMin: 15 15:59:34 -1095.616140 0.0577 MDMin: 16 15:59:36 -1095.616250 0.0167 MDMin: 17 15:59:37 -1095.616411 0.0134 MDMin: 18 15:59:38 -1095.616615 0.0245 MDMin: 19 15:59:38 -1095.616804 0.0464 MDMin: 20 15:59:38 -1095.616885 0.0218 MDMin: 21 15:59:39 -1095.616953 0.0079 MDMin: 22 15:59:41 -1095.617056 0.0073 MDMin: 23 15:59:42 -1095.617186 0.0169 MDMin: 24 15:59:42 -1095.617306 0.0470 MDMin: 25 15:59:43 -1095.617352 0.0256 MDMin: 26 15:59:44 -1095.617390 0.0085 MDMin: 27 15:59:46 -1095.617449 0.0111 MDMin: 28 15:59:47 -1095.617524 0.0205 MDMin: 29 15:59:48 -1095.617588 0.0372 MDMin: 30 15:59:49 -1095.617615 0.0088 MDMin: 31 15:59:50 -1095.617651 0.0068 MDMin: 32 15:59:51 -1095.617702 0.0097 MDMin: 33 15:59:52 -1095.617758 0.0212 MDMin: 34 15:59:54 -1095.617794 0.0235 MDMin: 35 15:59:55 -1095.617810 0.0021 MDMin: 36 15:59:56 -1095.617841 0.0020 MDMin: 37 15:59:57 -1095.617886 0.0022 MDMin: 38 15:59:58 -1095.617940 0.0062 MDMin: 39 15:59:59 -1095.617996 0.0220 MDMin: 40 16:00:00 -1095.618013 0.0175 MDMin: 41 16:00:01 -1095.618018 0.0089 MDMin: 42 16:00:02 -1095.618034 0.0052 MDMin: 43 16:00:03 -1095.618053 0.0063 MDMin: 44 16:00:05 -1095.618074 0.0090 MDMin: 45 16:00:06 -1095.618091 0.0113 MDMin: 46 16:00:07 -1095.618102 0.0051 MDMin: 47 16:00:07 -1095.618115 0.0044 MDMin: 48 16:00:08 -1095.618130 0.0056 MDMin: 49 16:00:08 -1095.618147 0.0095 MDMin: 50 16:00:08 -1095.618158 0.0082 MDMin: 51 16:00:09 -1095.618165 0.0034 MDMin: 52 16:00:10 -1095.618176 0.0030 MDMin: 53 16:00:11 -1095.618189 0.0054 MDMin: 54 16:00:12 -1095.618202 0.0091 MDMin: 55 16:00:13 -1095.618209 0.0061 MDMin: 56 16:00:15 -1095.618214 0.0020 MDMin: 57 16:00:16 -1095.618223 0.0025 MDMin: 58 16:00:16 -1095.618233 0.0042 MDMin: 59 16:00:17 -1095.618244 0.0086 MDMin: 60 16:00:18 -1095.618249 0.0044 MDMin: 61 16:00:19 -1095.618253 0.0017 MDMin: 62 16:00:20 -1095.618260 0.0017 MDMin: 63 16:00:21 -1095.618268 0.0036 MDMin: 64 16:00:22 -1095.618276 0.0071 MDMin: 65 16:00:23 -1095.618283 0.0038 MDMin: 66 16:00:24 -1095.618289 0.0031 MDMin: 67 16:00:25 -1095.618296 0.0027 MDMin: 68 16:00:26 -1095.618302 0.0043 MDMin: 69 16:00:27 -1095.618307 0.0054 MDMin: 70 16:00:28 -1095.618310 0.0016 MDMin: 71 16:00:28 -1095.618313 0.0015 MDMin: 72 16:00:29 -1095.618318 0.0022 MDMin: 73 16:00:30 -1095.618323 0.0045 MDMin: 74 16:00:32 -1095.618326 0.0044 MDMin: 75 16:00:34 -1095.618331 0.0035 MDMin: 76 16:00:35 -1095.618337 0.0027 MDMin: 77 16:00:37 -1095.618343 0.0017 MDMin: 78 16:00:37 -1095.618349 0.0018 MDMin: 79 16:00:38 -1095.618354 0.0051 MDMin: 80 16:00:39 -1095.618357 0.0034 MDMin: 81 16:00:41 -1095.618363 0.0026 MDMin: 82 16:00:43 -1095.618368 0.0025 MDMin: 83 16:00:44 -1095.618371 0.0037 MDMin: 84 16:00:45 -1095.618372 0.0040 MDMin: 85 16:00:47 -1095.618377 0.0027 MDMin: 86 16:00:49 -1095.618382 0.0019 MDMin: 87 16:00:51 -1095.618385 0.0038 MDMin: 88 16:00:52 -1095.618390 0.0024 MDMin: 89 16:00:53 -1095.618394 0.0020 MDMin: 90 16:00:54 -1095.618395 0.0038 MDMin: 91 16:00:55 -1095.618398 0.0030 MDMin: 92 16:00:56 -1095.618402 0.0020 MDMin: 93 16:00:57 -1095.618405 0.0034 MDMin: 94 16:00:58 -1095.618407 0.0027 MDMin: 95 16:00:59 -1095.618410 0.0025 MDMin: 96 16:01:00 -1095.618412 0.0021 MDMin: 97 16:01:01 -1095.618413 0.0027 MDMin: 98 16:01:02 -1095.618415 0.0022 MDMin: 99 16:01:03 -1095.618417 0.0027 MDMin: 100 16:01:04 -1095.618418 0.0022 MDMin: 101 16:01:06 -1095.618420 0.0026 MDMin: 102 16:01:07 -1095.618422 0.0022 MDMin: 103 16:01:08 -1095.618423 0.0026 MDMin: 104 16:01:09 -1095.618424 0.0022 MDMin: 105 16:01:10 -1095.618426 0.0026 MDMin: 106 16:01:10 -1095.618427 0.0022 MDMin: 107 16:01:12 -1095.618428 0.0026 MDMin: 108 16:01:13 -1095.618429 0.0022 MDMin: 109 16:01:13 -1095.618431 0.0025 MDMin: 110 16:01:14 -1095.618432 0.0018 MDMin: 111 16:01:16 -1095.618432 0.0026 MDMin: 112 16:01:17 -1095.618434 0.0021 MDMin: 113 16:01:17 -1095.618435 0.0029 MDMin: 114 16:01:18 -1095.618436 0.0025 MDMin: 115 16:01:19 -1095.618438 0.0017 MDMin: 116 16:01:20 -1095.618438 0.0035 MDMin: 117 16:01:21 -1095.618440 0.0030 MDMin: 118 16:01:23 -1095.618443 0.0020 MDMin: 119 16:01:23 -1095.618445 0.0034 MDMin: 120 16:01:24 -1095.618446 0.0029 MDMin: 121 16:01:24 -1095.618449 0.0019 MDMin: 122 16:01:25 -1095.618449 0.0034 MDMin: 123 16:01:26 -1095.618451 0.0030 MDMin: 124 16:01:27 -1095.618454 0.0019 MDMin: 125 16:01:28 -1095.618455 0.0034 MDMin: 126 16:01:29 -1095.618456 0.0030 MDMin: 127 16:01:30 -1095.618459 0.0019 MDMin: 128 16:01:31 -1095.618459 0.0034 MDMin: 129 16:01:33 -1095.618461 0.0030 MDMin: 130 16:01:34 -1095.618463 0.0019 MDMin: 131 16:01:35 -1095.618464 0.0034 MDMin: 132 16:01:35 -1095.618465 0.0030 MDMin: 133 16:01:37 -1095.618468 0.0019 MDMin: 134 16:01:38 -1095.618469 0.0034 MDMin: 135 16:01:40 -1095.618470 0.0030 MDMin: 136 16:01:41 -1095.618473 0.0019 MDMin: 137 16:01:43 -1095.618472 0.0034 MDMin: 138 16:01:44 -1095.618474 0.0030 MDMin: 139 16:01:45 -1095.618476 0.0019 MDMin: 140 16:01:46 -1095.618477 0.0034 MDMin: 141 16:01:47 -1095.618478 0.0030 MDMin: 142 16:01:48 -1095.618481 0.0019 MDMin: 143 16:01:49 -1095.618480 0.0034 MDMin: 144 16:01:50 -1095.618482 0.0030 MDMin: 145 16:01:51 -1095.618484 0.0019 MDMin: 146 16:01:52 -1095.618485 0.0035 MDMin: 147 16:01:53 -1095.618486 0.0030 MDMin: 148 16:01:55 -1095.618489 0.0021 MDMin: 149 16:01:56 -1095.618489 0.0021 MDMin: 150 16:01:57 -1095.618489 0.0021 MDMin: 151 16:01:57 -1095.618490 0.0021 MDMin: 152 16:01:58 -1095.618490 0.0021 MDMin: 153 16:01:58 -1095.618490 0.0021 MDMin: 154 16:01:58 -1095.618491 0.0021 MDMin: 155 16:01:59 -1095.618491 0.0021 MDMin: 156 16:02:00 -1095.618491 0.0021 MDMin: 157 16:02:01 -1095.618491 0.0021 MDMin: 158 16:02:02 -1095.618492 0.0021 MDMin: 159 16:02:03 -1095.618492 0.0021 MDMin: 160 16:02:04 -1095.618492 0.0021 MDMin: 161 16:02:05 -1095.618493 0.0021 MDMin: 162 16:02:06 -1095.618493 0.0021 MDMin: 163 16:02:08 -1095.618493 0.0019 MDMin: 164 16:02:09 -1095.618493 0.0028 MDMin: 165 16:02:09 -1095.618494 0.0025 MDMin: 166 16:02:10 -1095.618495 0.0024 MDMin: 167 16:02:11 -1095.618496 0.0019 MDMin: 168 16:02:13 -1095.618496 0.0023 MDMin: 169 16:02:14 -1095.618496 0.0020 MDMin: 170 16:02:15 -1095.618496 0.0022 MDMin: 171 16:02:16 -1095.618497 0.0021 MDMin: 172 16:02:16 -1095.618497 0.0021 MDMin: 173 16:02:18 -1095.618497 0.0021 MDMin: 174 16:02:19 -1095.618498 0.0021 MDMin: 175 16:02:19 -1095.618498 0.0021 MDMin: 176 16:02:21 -1095.618498 0.0021 MDMin: 177 16:02:21 -1095.618498 0.0021 MDMin: 178 16:02:23 -1095.618499 0.0021 MDMin: 179 16:02:24 -1095.618499 0.0021 MDMin: 180 16:02:25 -1095.618499 0.0021 MDMin: 181 16:02:26 -1095.618499 0.0021 MDMin: 182 16:02:27 -1095.618499 0.0021 MDMin: 183 16:02:28 -1095.618500 0.0021 MDMin: 184 16:02:29 -1095.618500 0.0021 MDMin: 185 16:02:30 -1095.618500 0.0019 MDMin: 186 16:02:31 -1095.618500 0.0028 MDMin: 187 16:02:31 -1095.618501 0.0025 MDMin: 188 16:02:32 -1095.618502 0.0024 MDMin: 189 16:02:33 -1095.618503 0.0019 MDMin: 190 16:02:34 -1095.618503 0.0023 MDMin: 191 16:02:36 -1095.618503 0.0020 MDMin: 192 16:02:36 -1095.618503 0.0022 MDMin: 193 16:02:38 -1095.618504 0.0021 MDMin: 194 16:02:39 -1095.618504 0.0021 MDMin: 195 16:02:40 -1095.618504 0.0021 MDMin: 196 16:02:41 -1095.618504 0.0021 MDMin: 197 16:02:42 -1095.618505 0.0021 MDMin: 198 16:02:43 -1095.618505 0.0021 MDMin: 199 16:02:44 -1095.618505 0.0021 MDMin: 200 16:02:45 -1095.618505 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1095.613719 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4670916003619823 Migration Energy: 0.8052044093858512 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:02:49 -1897.469152 1.7699 MDMin: 1 16:02:50 -1897.697040 1.2688 MDMin: 2 16:02:51 -1897.983384 0.3327 MDMin: 3 16:02:52 -1898.063510 0.1240 MDMin: 4 16:02:53 -1898.073438 0.0684 MDMin: 5 16:02:54 -1898.079693 0.0594 MDMin: 6 16:02:56 -1898.083095 0.1057 MDMin: 7 16:02:57 -1898.084562 0.0933 MDMin: 8 16:02:58 -1898.085386 0.0683 MDMin: 9 16:02:59 -1898.086241 0.0813 MDMin: 10 16:03:00 -1898.086935 0.1320 MDMin: 11 16:03:01 -1898.087284 0.0773 MDMin: 12 16:03:03 -1898.087569 0.0394 MDMin: 13 16:03:04 -1898.087917 0.0472 MDMin: 14 16:03:05 -1898.088262 0.0654 MDMin: 15 16:03:06 -1898.088476 0.0562 MDMin: 16 16:03:07 -1898.088610 0.0206 MDMin: 17 16:03:07 -1898.088794 0.0174 MDMin: 18 16:03:09 -1898.089017 0.0310 MDMin: 19 16:03:11 -1898.089201 0.0483 MDMin: 20 16:03:12 -1898.089279 0.0150 MDMin: 21 16:03:13 -1898.089368 0.0104 MDMin: 22 16:03:13 -1898.089489 0.0123 MDMin: 23 16:03:14 -1898.089618 0.0244 MDMin: 24 16:03:16 -1898.089703 0.0323 MDMin: 25 16:03:17 -1898.089738 0.0082 MDMin: 26 16:03:19 -1898.089800 0.0089 MDMin: 27 16:03:20 -1898.089881 0.0197 MDMin: 28 16:03:21 -1898.089953 0.0404 MDMin: 29 16:03:22 -1898.089981 0.0123 MDMin: 30 16:03:23 -1898.090013 0.0060 MDMin: 31 16:03:24 -1898.090060 0.0088 MDMin: 32 16:03:25 -1898.090117 0.0173 MDMin: 33 16:03:27 -1898.090161 0.0276 MDMin: 34 16:03:28 -1898.090181 0.0053 MDMin: 35 16:03:29 -1898.090214 0.0045 MDMin: 36 16:03:30 -1898.090258 0.0056 MDMin: 37 16:03:32 -1898.090307 0.0152 MDMin: 38 16:03:33 -1898.090340 0.0257 MDMin: 39 16:03:34 -1898.090349 0.0055 MDMin: 40 16:03:35 -1898.090372 0.0063 MDMin: 41 16:03:36 -1898.090401 0.0102 MDMin: 42 16:03:38 -1898.090426 0.0156 MDMin: 43 16:03:39 -1898.090440 0.0072 MDMin: 44 16:03:40 -1898.090455 0.0047 MDMin: 45 16:03:41 -1898.090475 0.0061 MDMin: 46 16:03:43 -1898.090498 0.0106 MDMin: 47 16:03:44 -1898.090516 0.0128 MDMin: 48 16:03:45 -1898.090525 0.0040 MDMin: 49 16:03:46 -1898.090539 0.0036 MDMin: 50 16:03:47 -1898.090558 0.0056 MDMin: 51 16:03:48 -1898.090578 0.0113 MDMin: 52 16:03:49 -1898.090590 0.0101 MDMin: 53 16:03:50 -1898.090597 0.0019 MDMin: 54 16:03:51 -1898.090608 0.0046 MDMin: 55 16:03:52 -1898.090630 0.0036 MDMin: 56 16:03:54 -1898.090650 0.0077 MDMin: 57 16:03:55 -1898.090664 0.0136 MDMin: 58 16:03:56 -1898.090668 0.0016 MDMin: 59 16:03:57 -1898.090677 0.0015 MDMin: 60 16:03:58 -1898.090690 0.0028 MDMin: 61 16:04:00 -1898.090705 0.0074 MDMin: 62 16:04:02 -1898.090715 0.0129 MDMin: 63 16:04:04 -1898.090718 0.0035 MDMin: 64 16:04:06 -1898.090725 0.0035 MDMin: 65 16:04:07 -1898.090733 0.0052 MDMin: 66 16:04:09 -1898.090739 0.0063 MDMin: 67 16:04:10 -1898.090748 0.0037 MDMin: 68 16:04:11 -1898.090756 0.0029 MDMin: 69 16:04:12 -1898.090764 0.0042 MDMin: 70 16:04:13 -1898.090771 0.0056 MDMin: 71 16:04:15 -1898.090775 0.0043 MDMin: 72 16:04:17 -1898.090779 0.0028 MDMin: 73 16:04:17 -1898.090784 0.0031 MDMin: 74 16:04:19 -1898.090790 0.0050 MDMin: 75 16:04:20 -1898.090794 0.0064 MDMin: 76 16:04:21 -1898.090797 0.0036 MDMin: 77 16:04:23 -1898.090801 0.0044 MDMin: 78 16:04:24 -1898.090810 0.0032 MDMin: 79 16:04:25 -1898.090818 0.0043 MDMin: 80 16:04:26 -1898.090823 0.0068 MDMin: 81 16:04:27 -1898.090826 0.0035 MDMin: 82 16:04:29 -1898.090829 0.0018 MDMin: 83 16:04:29 -1898.090832 0.0041 MDMin: 84 16:04:31 -1898.090841 0.0027 MDMin: 85 16:04:32 -1898.090847 0.0040 MDMin: 86 16:04:34 -1898.090850 0.0049 MDMin: 87 16:04:35 -1898.090852 0.0020 MDMin: 88 16:04:35 -1898.090853 0.0040 MDMin: 89 16:04:36 -1898.090860 0.0026 MDMin: 90 16:04:38 -1898.090866 0.0044 MDMin: 91 16:04:39 -1898.090869 0.0072 MDMin: 92 16:04:40 -1898.090872 0.0028 MDMin: 93 16:04:41 -1898.090877 0.0020 MDMin: 94 16:04:42 -1898.090880 0.0036 MDMin: 95 16:04:43 -1898.090887 0.0022 MDMin: 96 16:04:44 -1898.090891 0.0035 MDMin: 97 16:04:45 -1898.090895 0.0022 MDMin: 98 16:04:46 -1898.090898 0.0029 MDMin: 99 16:04:48 -1898.090901 0.0019 MDMin: 100 16:04:49 -1898.090903 0.0031 MDMin: 101 16:04:50 -1898.090907 0.0021 MDMin: 102 16:04:51 -1898.090909 0.0033 MDMin: 103 16:04:52 -1898.090914 0.0020 MDMin: 104 16:04:54 -1898.090915 0.0031 MDMin: 105 16:04:55 -1898.090919 0.0021 MDMin: 106 16:04:56 -1898.090921 0.0031 MDMin: 107 16:04:57 -1898.090924 0.0020 MDMin: 108 16:04:59 -1898.090925 0.0031 MDMin: 109 16:04:59 -1898.090928 0.0021 MDMin: 110 16:05:01 -1898.090931 0.0031 MDMin: 111 16:05:02 -1898.090934 0.0021 MDMin: 112 16:05:03 -1898.090935 0.0031 MDMin: 113 16:05:05 -1898.090937 0.0021 MDMin: 114 16:05:06 -1898.090940 0.0030 MDMin: 115 16:05:07 -1898.090942 0.0019 MDMin: 116 16:05:08 -1898.090942 0.0027 MDMin: 117 16:05:10 -1898.090944 0.0020 MDMin: 118 16:05:11 -1898.090945 0.0031 MDMin: 119 16:05:12 -1898.090947 0.0022 MDMin: 120 16:05:14 -1898.090949 0.0029 MDMin: 121 16:05:15 -1898.090951 0.0018 MDMin: 122 16:05:16 -1898.090951 0.0027 MDMin: 123 16:05:17 -1898.090953 0.0020 MDMin: 124 16:05:18 -1898.090953 0.0030 MDMin: 125 16:05:19 -1898.090955 0.0023 MDMin: 126 16:05:21 -1898.090957 0.0028 MDMin: 127 16:05:22 -1898.090958 0.0018 MDMin: 128 16:05:23 -1898.090958 0.0027 MDMin: 129 16:05:25 -1898.090960 0.0020 MDMin: 130 16:05:26 -1898.090960 0.0030 MDMin: 131 16:05:28 -1898.090961 0.0024 MDMin: 132 16:05:29 -1898.090963 0.0017 MDMin: 133 16:05:30 -1898.090962 0.0036 MDMin: 134 16:05:31 -1898.090964 0.0028 MDMin: 135 16:05:33 -1898.090967 0.0019 MDMin: 136 16:05:34 -1898.090967 0.0036 MDMin: 137 16:05:35 -1898.090969 0.0030 MDMin: 138 16:05:37 -1898.090971 0.0020 MDMin: 139 16:05:39 -1898.090971 0.0035 MDMin: 140 16:05:40 -1898.090972 0.0030 MDMin: 141 16:05:42 -1898.090975 0.0020 MDMin: 142 16:05:43 -1898.090975 0.0034 MDMin: 143 16:05:45 -1898.090976 0.0029 MDMin: 144 16:05:46 -1898.090979 0.0019 MDMin: 145 16:05:46 -1898.090978 0.0034 MDMin: 146 16:05:48 -1898.090979 0.0030 MDMin: 147 16:05:49 -1898.090981 0.0019 MDMin: 148 16:05:50 -1898.090982 0.0034 MDMin: 149 16:05:51 -1898.090983 0.0030 MDMin: 150 16:05:52 -1898.090985 0.0019 MDMin: 151 16:05:54 -1898.090984 0.0034 MDMin: 152 16:05:55 -1898.090985 0.0030 MDMin: 153 16:05:56 -1898.090988 0.0019 MDMin: 154 16:05:57 -1898.090987 0.0034 MDMin: 155 16:05:59 -1898.090989 0.0030 MDMin: 156 16:05:59 -1898.090991 0.0019 MDMin: 157 16:06:00 -1898.090990 0.0034 MDMin: 158 16:06:01 -1898.090991 0.0030 MDMin: 159 16:06:02 -1898.090993 0.0019 MDMin: 160 16:06:03 -1898.090993 0.0034 MDMin: 161 16:06:05 -1898.090994 0.0030 MDMin: 162 16:06:05 -1898.090996 0.0019 MDMin: 163 16:06:06 -1898.090995 0.0034 MDMin: 164 16:06:07 -1898.090996 0.0030 MDMin: 165 16:06:08 -1898.090999 0.0019 MDMin: 166 16:06:09 -1898.090998 0.0034 MDMin: 167 16:06:11 -1898.090999 0.0030 MDMin: 168 16:06:12 -1898.091001 0.0019 MDMin: 169 16:06:13 -1898.091000 0.0034 MDMin: 170 16:06:14 -1898.091001 0.0030 MDMin: 171 16:06:15 -1898.091004 0.0019 MDMin: 172 16:06:16 -1898.091003 0.0034 MDMin: 173 16:06:17 -1898.091004 0.0030 MDMin: 174 16:06:18 -1898.091006 0.0019 MDMin: 175 16:06:19 -1898.091005 0.0034 MDMin: 176 16:06:20 -1898.091006 0.0030 MDMin: 177 16:06:22 -1898.091008 0.0019 MDMin: 178 16:06:23 -1898.091007 0.0034 MDMin: 179 16:06:24 -1898.091008 0.0030 MDMin: 180 16:06:26 -1898.091010 0.0019 MDMin: 181 16:06:27 -1898.091009 0.0034 MDMin: 182 16:06:29 -1898.091010 0.0030 MDMin: 183 16:06:30 -1898.091012 0.0019 MDMin: 184 16:06:31 -1898.091011 0.0035 MDMin: 185 16:06:32 -1898.091012 0.0030 MDMin: 186 16:06:32 -1898.091015 0.0019 MDMin: 187 16:06:33 -1898.091013 0.0035 MDMin: 188 16:06:34 -1898.091014 0.0030 MDMin: 189 16:06:35 -1898.091017 0.0019 MDMin: 190 16:06:36 -1898.091015 0.0035 MDMin: 191 16:06:37 -1898.091016 0.0030 MDMin: 192 16:06:38 -1898.091018 0.0019 MDMin: 193 16:06:39 -1898.091017 0.0035 MDMin: 194 16:06:41 -1898.091018 0.0030 MDMin: 195 16:06:42 -1898.091020 0.0019 MDMin: 196 16:06:43 -1898.091019 0.0035 MDMin: 197 16:06:44 -1898.091020 0.0030 MDMin: 198 16:06:45 -1898.091022 0.0019 MDMin: 199 16:06:47 -1898.091021 0.0035 MDMin: 200 16:06:48 -1898.091022 0.0030 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1898.086273 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4653425925121155 Migration Energy: 0.8053015633036011 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:06:53 -3017.399963 1.7726 MDMin: 1 16:06:54 -3017.628491 1.2700 MDMin: 2 16:06:55 -3017.915280 0.3327 MDMin: 3 16:06:57 -3017.995486 0.1236 MDMin: 4 16:06:58 -3018.005610 0.0684 MDMin: 5 16:06:59 -3018.011927 0.0597 MDMin: 6 16:07:00 -3018.015352 0.1048 MDMin: 7 16:07:02 -3018.016835 0.0893 MDMin: 8 16:07:03 -3018.017715 0.0711 MDMin: 9 16:07:04 -3018.018613 0.0867 MDMin: 10 16:07:05 -3018.019328 0.1314 MDMin: 11 16:07:05 -3018.019697 0.0745 MDMin: 12 16:07:07 -3018.020021 0.0425 MDMin: 13 16:07:08 -3018.020406 0.0525 MDMin: 14 16:07:09 -3018.020773 0.0693 MDMin: 15 16:07:10 -3018.021002 0.0531 MDMin: 16 16:07:11 -3018.021165 0.0250 MDMin: 17 16:07:12 -3018.021377 0.0226 MDMin: 18 16:07:13 -3018.021619 0.0372 MDMin: 19 16:07:14 -3018.021808 0.0484 MDMin: 20 16:07:15 -3018.021898 0.0149 MDMin: 21 16:07:16 -3018.022012 0.0120 MDMin: 22 16:07:17 -3018.022158 0.0158 MDMin: 23 16:07:18 -3018.022300 0.0303 MDMin: 24 16:07:18 -3018.022390 0.0249 MDMin: 25 16:07:19 -3018.022432 0.0076 MDMin: 26 16:07:20 -3018.022505 0.0097 MDMin: 27 16:07:22 -3018.022596 0.0209 MDMin: 28 16:07:22 -3018.022680 0.0450 MDMin: 29 16:07:23 -3018.022708 0.0120 MDMin: 30 16:07:24 -3018.022744 0.0063 MDMin: 31 16:07:25 -3018.022794 0.0094 MDMin: 32 16:07:26 -3018.022854 0.0185 MDMin: 33 16:07:27 -3018.022899 0.0274 MDMin: 34 16:07:28 -3018.022918 0.0035 MDMin: 35 16:07:30 -3018.022946 0.0038 MDMin: 36 16:07:31 -3018.022992 0.0060 MDMin: 37 16:07:32 -3018.023037 0.0159 MDMin: 38 16:07:33 -3018.023072 0.0238 MDMin: 39 16:07:34 -3018.023082 0.0033 MDMin: 40 16:07:35 -3018.023105 0.0038 MDMin: 41 16:07:36 -3018.023135 0.0072 MDMin: 42 16:07:37 -3018.023165 0.0173 MDMin: 43 16:07:38 -3018.023185 0.0129 MDMin: 44 16:07:39 -3018.023195 0.0032 MDMin: 45 16:07:40 -3018.023214 0.0026 MDMin: 46 16:07:41 -3018.023238 0.0021 MDMin: 47 16:07:42 -3018.023267 0.0064 MDMin: 48 16:07:42 -3018.023299 0.0179 MDMin: 49 16:07:43 -3018.023307 0.0040 MDMin: 50 16:07:44 -3018.023317 0.0026 MDMin: 51 16:07:45 -3018.023331 0.0038 MDMin: 52 16:07:47 -3018.023349 0.0091 MDMin: 53 16:07:48 -3018.023363 0.0178 MDMin: 54 16:07:49 -3018.023369 0.0042 MDMin: 55 16:07:50 -3018.023382 0.0035 MDMin: 56 16:07:51 -3018.023397 0.0048 MDMin: 57 16:07:52 -3018.023413 0.0117 MDMin: 58 16:07:53 -3018.023423 0.0177 MDMin: 59 16:07:54 -3018.023427 0.0017 MDMin: 60 16:07:55 -3018.023434 0.0041 MDMin: 61 16:07:55 -3018.023451 0.0036 MDMin: 62 16:07:57 -3018.023465 0.0094 MDMin: 63 16:07:57 -3018.023475 0.0183 MDMin: 64 16:07:58 -3018.023477 0.0021 MDMin: 65 16:07:58 -3018.023484 0.0022 MDMin: 66 16:07:59 -3018.023491 0.0049 MDMin: 67 16:08:00 -3018.023507 0.0104 MDMin: 68 16:08:00 -3018.023514 0.0117 MDMin: 69 16:08:01 -3018.023517 0.0018 MDMin: 70 16:08:02 -3018.023522 0.0014 MDMin: 71 16:08:03 -3018.023530 0.0011 MDMin: 72 16:08:03 -3018.023537 0.0043 MDMin: 73 16:08:05 -3018.023553 0.0077 MDMin: 74 16:08:06 -3018.023557 0.0049 MDMin: 75 16:08:06 -3018.023559 0.0017 MDMin: 76 16:08:07 -3018.023563 0.0014 MDMin: 77 16:08:08 -3018.023569 0.0010 MDMin: 78 16:08:09 -3018.023575 0.0043 MDMin: 79 16:08:10 -3018.023588 0.0091 MDMin: 80 16:08:11 -3018.023591 0.0038 MDMin: 81 16:08:12 -3018.023594 0.0018 MDMin: 82 16:08:13 -3018.023597 0.0015 MDMin: 83 16:08:14 -3018.023601 0.0041 MDMin: 84 16:08:15 -3018.023610 0.0052 MDMin: 85 16:08:16 -3018.023614 0.0052 MDMin: 86 16:08:16 -3018.023616 0.0018 MDMin: 87 16:08:17 -3018.023618 0.0037 MDMin: 88 16:08:18 -3018.023625 0.0023 MDMin: 89 16:08:18 -3018.023629 0.0034 MDMin: 90 16:08:19 -3018.023635 0.0034 MDMin: 91 16:08:20 -3018.023637 0.0032 MDMin: 92 16:08:21 -3018.023641 0.0021 MDMin: 93 16:08:21 -3018.023644 0.0031 MDMin: 94 16:08:22 -3018.023649 0.0021 MDMin: 95 16:08:24 -3018.023651 0.0034 MDMin: 96 16:08:25 -3018.023656 0.0027 MDMin: 97 16:08:26 -3018.023659 0.0031 MDMin: 98 16:08:26 -3018.023662 0.0022 MDMin: 99 16:08:28 -3018.023664 0.0027 MDMin: 100 16:08:28 -3018.023668 0.0019 MDMin: 101 16:08:29 -3018.023668 0.0034 MDMin: 102 16:08:30 -3018.023674 0.0022 MDMin: 103 16:08:30 -3018.023677 0.0041 MDMin: 104 16:08:31 -3018.023680 0.0023 MDMin: 105 16:08:32 -3018.023682 0.0029 MDMin: 106 16:08:33 -3018.023685 0.0019 MDMin: 107 16:08:34 -3018.023686 0.0032 MDMin: 108 16:08:34 -3018.023690 0.0021 MDMin: 109 16:08:35 -3018.023692 0.0032 MDMin: 110 16:08:36 -3018.023695 0.0020 MDMin: 111 16:08:36 -3018.023696 0.0031 MDMin: 112 16:08:38 -3018.023699 0.0020 MDMin: 113 16:08:39 -3018.023701 0.0031 MDMin: 114 16:08:40 -3018.023704 0.0020 MDMin: 115 16:08:41 -3018.023704 0.0032 MDMin: 116 16:08:42 -3018.023707 0.0020 MDMin: 117 16:08:43 -3018.023709 0.0031 MDMin: 118 16:08:43 -3018.023712 0.0020 MDMin: 119 16:08:44 -3018.023712 0.0026 MDMin: 120 16:08:45 -3018.023714 0.0019 MDMin: 121 16:08:46 -3018.023714 0.0033 MDMin: 122 16:08:47 -3018.023717 0.0020 MDMin: 123 16:08:48 -3018.023718 0.0033 MDMin: 124 16:08:49 -3018.023721 0.0021 MDMin: 125 16:08:49 -3018.023721 0.0032 MDMin: 126 16:08:50 -3018.023724 0.0021 MDMin: 127 16:08:51 -3018.023726 0.0031 MDMin: 128 16:08:51 -3018.023728 0.0019 MDMin: 129 16:08:52 -3018.023728 0.0027 MDMin: 130 16:08:53 -3018.023730 0.0020 MDMin: 131 16:08:54 -3018.023729 0.0031 MDMin: 132 16:08:55 -3018.023732 0.0022 MDMin: 133 16:08:56 -3018.023733 0.0031 MDMin: 134 16:08:57 -3018.023735 0.0022 MDMin: 135 16:08:58 -3018.023735 0.0030 MDMin: 136 16:08:59 -3018.023737 0.0022 MDMin: 137 16:08:59 -3018.023738 0.0029 MDMin: 138 16:09:00 -3018.023739 0.0019 MDMin: 139 16:09:01 -3018.023739 0.0027 MDMin: 140 16:09:02 -3018.023740 0.0020 MDMin: 141 16:09:03 -3018.023740 0.0031 MDMin: 142 16:09:04 -3018.023742 0.0023 MDMin: 143 16:09:05 -3018.023743 0.0029 MDMin: 144 16:09:06 -3018.023744 0.0018 MDMin: 145 16:09:07 -3018.023744 0.0027 MDMin: 146 16:09:07 -3018.023745 0.0020 MDMin: 147 16:09:08 -3018.023745 0.0030 MDMin: 148 16:09:09 -3018.023746 0.0023 MDMin: 149 16:09:10 -3018.023747 0.0027 MDMin: 150 16:09:11 -3018.023748 0.0018 MDMin: 151 16:09:12 -3018.023748 0.0027 MDMin: 152 16:09:13 -3018.023749 0.0020 MDMin: 153 16:09:14 -3018.023749 0.0024 MDMin: 154 16:09:15 -3018.023750 0.0019 MDMin: 155 16:09:16 -3018.023749 0.0030 MDMin: 156 16:09:18 -3018.023750 0.0024 MDMin: 157 16:09:19 -3018.023752 0.0027 MDMin: 158 16:09:20 -3018.023752 0.0018 MDMin: 159 16:09:20 -3018.023752 0.0027 MDMin: 160 16:09:21 -3018.023753 0.0020 MDMin: 161 16:09:22 -3018.023753 0.0024 MDMin: 162 16:09:23 -3018.023754 0.0021 MDMin: 163 16:09:23 -3018.023754 0.0023 MDMin: 164 16:09:24 -3018.023754 0.0021 MDMin: 165 16:09:25 -3018.023754 0.0023 MDMin: 166 16:09:25 -3018.023755 0.0022 MDMin: 167 16:09:27 -3018.023755 0.0022 MDMin: 168 16:09:27 -3018.023756 0.0022 MDMin: 169 16:09:28 -3018.023756 0.0022 MDMin: 170 16:09:29 -3018.023756 0.0022 MDMin: 171 16:09:30 -3018.023756 0.0022 MDMin: 172 16:09:31 -3018.023757 0.0022 MDMin: 173 16:09:32 -3018.023757 0.0022 MDMin: 174 16:09:33 -3018.023757 0.0022 MDMin: 175 16:09:34 -3018.023757 0.0022 MDMin: 176 16:09:35 -3018.023758 0.0022 MDMin: 177 16:09:36 -3018.023758 0.0022 MDMin: 178 16:09:37 -3018.023758 0.0022 MDMin: 179 16:09:38 -3018.023758 0.0022 MDMin: 180 16:09:39 -3018.023759 0.0022 MDMin: 181 16:09:40 -3018.023759 0.0022 MDMin: 182 16:09:41 -3018.023759 0.0022 MDMin: 183 16:09:42 -3018.023759 0.0022 MDMin: 184 16:09:43 -3018.023760 0.0022 MDMin: 185 16:09:44 -3018.023760 0.0022 MDMin: 186 16:09:45 -3018.023760 0.0022 MDMin: 187 16:09:46 -3018.023760 0.0022 MDMin: 188 16:09:47 -3018.023761 0.0022 MDMin: 189 16:09:47 -3018.023761 0.0022 MDMin: 190 16:09:48 -3018.023761 0.0022 MDMin: 191 16:09:49 -3018.023761 0.0022 MDMin: 192 16:09:49 -3018.023761 0.0022 MDMin: 193 16:09:50 -3018.023762 0.0022 MDMin: 194 16:09:51 -3018.023762 0.0022 MDMin: 195 16:09:52 -3018.023762 0.0022 MDMin: 196 16:09:52 -3018.023762 0.0022 MDMin: 197 16:09:53 -3018.023762 0.0022 MDMin: 198 16:09:54 -3018.023763 0.0022 MDMin: 199 16:09:54 -3018.023763 0.0022 MDMin: 200 16:09:55 -3018.023763 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3018.019037 Iterations: 15 Function evaluations: 30 Formation Energy: 1.464508989229671 Migration Energy: 0.805290144141054 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8052044093858512, 1.4670916003619823] [6, 0.8053015633036011, 1.4653425925121155] [7, 0.805290144141054, 1.464508989229671] [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: [0.8052044093858512, 0.8053015633036011] Fitting Results: (array([ 0.80543502, -0.02882589]), 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: [0.8053015633036011, 0.805290144141054] Fitting Results: (array([0.80527072, 0.0066616 ]), 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: [0.8052044093858512, 0.8053015633036011, 0.805290144141054] Fitting Results: (array([ 0.80536136, -0.01852515]), array([1.04695303e-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: [1.4670916003619823, 1.4653425925121155] Fitting Results: (array([1.46294011, 0.5189364 ]), 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: [1.4653425925121155, 1.464508989229671] Fitting Results: (array([1.46309121, 0.48629921]), 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: [1.4670916003619823, 1.4653425925121155, 1.464508989229671] Fitting Results: (array([1.46300785, 0.509463 ]), array([8.85527519e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8052707225732576, 9.064135133007856e-05] Vacancy Formation Energy: [1.463091207268978, 8.336117052643033e-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" 0.8052707225732576 "source-unit" "eV" "source-std-uncert-value" 9.064135133007856e-05 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } } { "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" 1.463091207268978 "source-unit" "eV" "source-std-uncert-value" 8.336117052643033e-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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.818361565738366 "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" 2.50016216872027 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747725049898 "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" [ "Co" ] } } ]