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 Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 hcp [2.4837209157161677, 4.052235041459857] 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 18:31:33 -451.860746 6.6218 MDMin: 1 18:31:41 -453.614041 1.3557 MDMin: 2 18:31:48 -453.837385 1.5216 MDMin: 3 18:31:54 -453.878130 0.5575 MDMin: 4 18:32:00 -453.900420 0.6962 MDMin: 5 18:32:06 -453.909811 0.2764 MDMin: 6 18:32:12 -453.918561 0.3508 MDMin: 7 18:32:18 -453.921494 0.1221 MDMin: 8 18:32:24 -453.926338 0.1823 MDMin: 9 18:32:32 -453.928275 0.0593 MDMin: 10 18:32:38 -453.930950 0.0889 MDMin: 11 18:32:43 -453.933375 0.2150 MDMin: 12 18:32:48 -453.934402 0.3165 MDMin: 13 18:32:54 -453.934949 0.1614 MDMin: 14 18:33:00 -453.935679 0.2234 MDMin: 15 18:33:06 -453.936372 0.3380 MDMin: 16 18:33:12 -453.936830 0.2683 MDMin: 17 18:33:18 -453.937180 0.1194 MDMin: 18 18:33:23 -453.937657 0.1367 MDMin: 19 18:33:29 -453.938187 0.2217 MDMin: 20 18:33:34 -453.938549 0.1978 MDMin: 21 18:33:39 -453.938811 0.0915 MDMin: 22 18:33:43 -453.939179 0.1019 MDMin: 23 18:33:48 -453.939605 0.1706 MDMin: 24 18:33:53 -453.939886 0.1472 MDMin: 25 18:33:58 -453.940082 0.0624 MDMin: 26 18:34:02 -453.940369 0.0938 MDMin: 27 18:34:07 -453.940692 0.1902 MDMin: 28 18:34:11 -453.940897 0.2003 MDMin: 29 18:34:16 -453.941038 0.0968 MDMin: 30 18:34:20 -453.941220 0.0983 MDMin: 31 18:34:25 -453.941440 0.1545 MDMin: 32 18:34:30 -453.941604 0.1599 MDMin: 33 18:34:34 -453.941722 0.0859 MDMin: 34 18:34:39 -453.941859 0.0723 MDMin: 35 18:34:43 -453.942043 0.1172 MDMin: 36 18:34:48 -453.942194 0.1461 MDMin: 37 18:34:53 -453.942297 0.0907 MDMin: 38 18:34:57 -453.942400 0.0587 MDMin: 39 18:35:02 -453.942552 0.0924 MDMin: 40 18:35:06 -453.942692 0.1369 MDMin: 41 18:35:11 -453.942784 0.0973 MDMin: 42 18:35:16 -453.942861 0.0463 MDMin: 43 18:35:20 -453.942988 0.0716 MDMin: 44 18:35:25 -453.943121 0.1285 MDMin: 45 18:35:29 -453.943203 0.1053 MDMin: 46 18:35:34 -453.943261 0.0353 MDMin: 47 18:35:39 -453.943368 0.0549 MDMin: 48 18:35:43 -453.943494 0.1191 MDMin: 49 18:35:48 -453.943567 0.1128 MDMin: 50 18:35:52 -453.943613 0.0281 MDMin: 51 18:35:57 -453.943701 0.0431 MDMin: 52 18:36:01 -453.943816 0.1061 MDMin: 53 18:36:06 -453.943881 0.1158 MDMin: 54 18:36:10 -453.943919 0.0276 MDMin: 55 18:36:15 -453.943986 0.0368 MDMin: 56 18:36:19 -453.944082 0.0892 MDMin: 57 18:36:24 -453.944140 0.1093 MDMin: 58 18:36:29 -453.944173 0.0332 MDMin: 59 18:36:33 -453.944221 0.0325 MDMin: 60 18:36:38 -453.944295 0.0700 MDMin: 61 18:36:42 -453.944348 0.0991 MDMin: 62 18:36:47 -453.944379 0.0437 MDMin: 63 18:36:51 -453.944411 0.0254 MDMin: 64 18:36:56 -453.944470 0.0492 MDMin: 65 18:37:00 -453.944524 0.0925 MDMin: 66 18:37:05 -453.944553 0.0595 MDMin: 67 18:37:09 -453.944575 0.0137 MDMin: 68 18:37:14 -453.944625 0.0269 MDMin: 69 18:37:18 -453.944690 0.0826 MDMin: 70 18:37:23 -453.944721 0.0869 MDMin: 71 18:37:28 -453.944738 0.0184 MDMin: 72 18:37:32 -453.944770 0.0228 MDMin: 73 18:37:37 -453.944818 0.0583 MDMin: 74 18:37:41 -453.944847 0.0782 MDMin: 75 18:37:46 -453.944864 0.0256 MDMin: 76 18:37:50 -453.944885 0.0193 MDMin: 77 18:37:55 -453.944921 0.0419 MDMin: 78 18:37:59 -453.944950 0.0700 MDMin: 79 18:38:04 -453.944967 0.0371 MDMin: 80 18:38:08 -453.944980 0.0116 MDMin: 81 18:38:13 -453.945010 0.0237 MDMin: 82 18:38:17 -453.945046 0.0639 MDMin: 83 18:38:22 -453.945062 0.0567 MDMin: 84 18:38:26 -453.945073 0.0116 MDMin: 85 18:38:31 -453.945095 0.0180 MDMin: 86 18:38:35 -453.945125 0.0479 MDMin: 87 18:38:40 -453.945142 0.0568 MDMin: 88 18:38:44 -453.945151 0.0127 MDMin: 89 18:38:49 -453.945167 0.0159 MDMin: 90 18:38:54 -453.945192 0.0389 MDMin: 91 18:38:58 -453.945208 0.0513 MDMin: 92 18:39:03 -453.945217 0.0165 MDMin: 93 18:39:07 -453.945228 0.0137 MDMin: 94 18:39:12 -453.945248 0.0290 MDMin: 95 18:39:16 -453.945264 0.0459 MDMin: 96 18:39:21 -453.945272 0.0228 MDMin: 97 18:39:25 -453.945280 0.0093 MDMin: 98 18:39:30 -453.945297 0.0182 MDMin: 99 18:39:34 -453.945315 0.0427 MDMin: 100 18:39:39 -453.945324 0.0329 MDMin: 101 18:39:43 -453.945330 0.0068 MDMin: 102 18:39:48 -453.945344 0.0119 MDMin: 103 18:39:52 -453.945363 0.0344 MDMin: 104 18:39:57 -453.945373 0.0382 MDMin: 105 18:40:01 -453.945378 0.0079 MDMin: 106 18:40:06 -453.945388 0.0102 MDMin: 107 18:40:10 -453.945404 0.0263 MDMin: 108 18:40:15 -453.945413 0.0346 MDMin: 109 18:40:19 -453.945419 0.0106 MDMin: 110 18:40:24 -453.945426 0.0088 MDMin: 111 18:40:28 -453.945439 0.0194 MDMin: 112 18:40:33 -453.945448 0.0307 MDMin: 113 18:40:37 -453.945454 0.0149 MDMin: 114 18:40:42 -453.945459 0.0059 MDMin: 115 18:40:46 -453.945470 0.0120 MDMin: 116 18:40:51 -453.945482 0.0283 MDMin: 117 18:40:55 -453.945488 0.0221 MDMin: 118 18:41:00 -453.945492 0.0045 MDMin: 119 18:41:04 -453.945501 0.0080 MDMin: 120 18:41:09 -453.945514 0.0225 MDMin: 121 18:41:13 -453.945521 0.0253 MDMin: 122 18:41:18 -453.945524 0.0052 MDMin: 123 18:41:22 -453.945531 0.0068 MDMin: 124 18:41:27 -453.945542 0.0174 MDMin: 125 18:41:31 -453.945549 0.0229 MDMin: 126 18:41:36 -453.945553 0.0069 MDMin: 127 18:41:40 -453.945558 0.0060 MDMin: 128 18:41:45 -453.945567 0.0128 MDMin: 129 18:41:49 -453.945574 0.0203 MDMin: 130 18:41:54 -453.945579 0.0098 MDMin: 131 18:41:58 -453.945582 0.0040 MDMin: 132 18:42:03 -453.945590 0.0079 MDMin: 133 18:42:07 -453.945599 0.0188 MDMin: 134 18:42:12 -453.945604 0.0145 MDMin: 135 18:42:16 -453.945607 0.0031 MDMin: 136 18:42:21 -453.945614 0.0052 MDMin: 137 18:42:25 -453.945624 0.0150 MDMin: 138 18:42:30 -453.945629 0.0167 MDMin: 139 18:42:34 -453.945632 0.0035 MDMin: 140 18:42:39 -453.945638 0.0045 MDMin: 141 18:42:43 -453.945646 0.0116 MDMin: 142 18:42:48 -453.945652 0.0152 MDMin: 143 18:42:52 -453.945655 0.0047 MDMin: 144 18:42:57 -453.945659 0.0039 MDMin: 145 18:43:01 -453.945666 0.0085 MDMin: 146 18:43:06 -453.945672 0.0135 MDMin: 147 18:43:10 -453.945675 0.0066 MDMin: 148 18:43:15 -453.945678 0.0027 MDMin: 149 18:43:19 -453.945685 0.0053 MDMin: 150 18:43:24 -453.945693 0.0125 MDMin: 151 18:43:28 -453.945696 0.0098 MDMin: 152 18:43:33 -453.945699 0.0021 MDMin: 153 18:43:37 -453.945705 0.0036 MDMin: 154 18:43:42 -453.945713 0.0099 MDMin: 155 18:43:46 -453.945717 0.0112 MDMin: 156 18:43:51 -453.945720 0.0024 MDMin: 157 18:43:55 -453.945725 0.0031 MDMin: 158 18:44:00 -453.945732 0.0077 MDMin: 159 18:44:04 -453.945737 0.0102 MDMin: 160 18:44:09 -453.945739 0.0032 MDMin: 161 18:44:13 -453.945743 0.0027 MDMin: 162 18:44:18 -453.945749 0.0058 MDMin: 163 18:44:22 -453.945754 0.0091 MDMin: 164 18:44:27 -453.945757 0.0045 MDMin: 165 18:44:31 -453.945760 0.0019 MDMin: 166 18:44:36 -453.945766 0.0036 MDMin: 167 18:44:40 -453.945772 0.0085 MDMin: 168 18:44:45 -453.945775 0.0066 MDMin: 169 18:44:49 -453.945778 0.0016 MDMin: 170 18:44:54 -453.945783 0.0025 MDMin: 171 18:44:58 -453.945790 0.0068 MDMin: 172 18:45:03 -453.945794 0.0076 MDMin: 173 18:45:07 -453.945796 0.0017 MDMin: 174 18:45:12 -453.945800 0.0022 MDMin: 175 18:45:16 -453.945807 0.0053 MDMin: 176 18:45:21 -453.945811 0.0070 MDMin: 177 18:45:25 -453.945813 0.0023 MDMin: 178 18:45:30 -453.945817 0.0019 MDMin: 179 18:45:34 -453.945822 0.0040 MDMin: 180 18:45:39 -453.945827 0.0063 MDMin: 181 18:45:43 -453.945830 0.0032 MDMin: 182 18:45:48 -453.945832 0.0015 MDMin: 183 18:45:52 -453.945837 0.0025 MDMin: 184 18:45:57 -453.945843 0.0058 MDMin: 185 18:46:01 -453.945846 0.0047 MDMin: 186 18:46:06 -453.945848 0.0014 MDMin: 187 18:46:11 -453.945853 0.0018 MDMin: 188 18:46:15 -453.945859 0.0047 MDMin: 189 18:46:20 -453.945863 0.0054 MDMin: 190 18:46:24 -453.945865 0.0014 MDMin: 191 18:46:29 -453.945869 0.0016 MDMin: 192 18:46:33 -453.945875 0.0038 MDMin: 193 18:46:38 -453.945878 0.0050 MDMin: 194 18:46:42 -453.945880 0.0017 MDMin: 195 18:46:47 -453.945883 0.0015 MDMin: 196 18:46:51 -453.945889 0.0028 MDMin: 197 18:46:56 -453.945893 0.0045 MDMin: 198 18:47:00 -453.945895 0.0024 MDMin: 199 18:47:05 -453.945897 0.0013 MDMin: 200 18:47:09 -453.945902 0.0019 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 453.938449 Iterations: 15 Function evaluations: 30 Formation Energy: 1.813334835214448 Migration Energy: 1.3714417265115912 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:47:34 -785.979555 6.6282 MDMin: 1 18:47:38 -787.734667 1.3566 MDMin: 2 18:47:43 -787.955025 1.5167 MDMin: 3 18:47:47 -787.998882 0.5581 MDMin: 4 18:47:52 -788.019619 0.7014 MDMin: 5 18:47:56 -788.029425 0.2750 MDMin: 6 18:48:01 -788.037450 0.3453 MDMin: 7 18:48:06 -788.040451 0.1201 MDMin: 8 18:48:10 -788.045084 0.1763 MDMin: 9 18:48:15 -788.046951 0.0518 MDMin: 10 18:48:19 -788.049712 0.0773 MDMin: 11 18:48:24 -788.052266 0.2009 MDMin: 12 18:48:28 -788.053319 0.2880 MDMin: 13 18:48:33 -788.053865 0.1383 MDMin: 14 18:48:37 -788.054675 0.2257 MDMin: 15 18:48:42 -788.055411 0.3514 MDMin: 16 18:48:47 -788.055866 0.2406 MDMin: 17 18:48:51 -788.056209 0.1056 MDMin: 18 18:48:56 -788.056729 0.1304 MDMin: 19 18:49:00 -788.057285 0.2140 MDMin: 20 18:49:05 -788.057631 0.1573 MDMin: 21 18:49:09 -788.057878 0.0813 MDMin: 22 18:49:14 -788.058262 0.1222 MDMin: 23 18:49:19 -788.058662 0.2355 MDMin: 24 18:49:23 -788.058902 0.2182 MDMin: 25 18:49:28 -788.059066 0.0830 MDMin: 26 18:49:32 -788.059304 0.0957 MDMin: 27 18:49:37 -788.059591 0.1710 MDMin: 28 18:49:41 -788.059785 0.1719 MDMin: 29 18:49:46 -788.059916 0.0733 MDMin: 30 18:49:51 -788.060089 0.0690 MDMin: 31 18:49:55 -788.060323 0.1242 MDMin: 32 18:50:00 -788.060492 0.1450 MDMin: 33 18:50:04 -788.060602 0.0700 MDMin: 34 18:50:09 -788.060727 0.0532 MDMin: 35 18:50:13 -788.060914 0.0921 MDMin: 36 18:50:18 -788.061066 0.1308 MDMin: 37 18:50:23 -788.061162 0.0755 MDMin: 38 18:50:27 -788.061251 0.0411 MDMin: 39 18:50:32 -788.061403 0.0690 MDMin: 40 18:50:37 -788.061549 0.1230 MDMin: 41 18:50:41 -788.061634 0.0864 MDMin: 42 18:50:46 -788.061698 0.0278 MDMin: 43 18:50:50 -788.061826 0.0477 MDMin: 44 18:50:55 -788.061977 0.1155 MDMin: 45 18:51:00 -788.062056 0.1036 MDMin: 46 18:51:04 -788.062104 0.0211 MDMin: 47 18:51:09 -788.062209 0.0346 MDMin: 48 18:51:14 -788.062351 0.0987 MDMin: 49 18:51:18 -788.062427 0.1147 MDMin: 50 18:51:23 -788.062468 0.0223 MDMin: 51 18:51:28 -788.062547 0.0309 MDMin: 52 18:51:32 -788.062664 0.0840 MDMin: 53 18:51:37 -788.062733 0.1117 MDMin: 54 18:51:41 -788.062770 0.0311 MDMin: 55 18:51:46 -788.062826 0.0303 MDMin: 56 18:51:50 -788.062916 0.0697 MDMin: 57 18:51:55 -788.062981 0.1049 MDMin: 58 18:52:00 -788.063017 0.0454 MDMin: 59 18:52:04 -788.063056 0.0268 MDMin: 60 18:52:09 -788.063127 0.0538 MDMin: 61 18:52:13 -788.063194 0.1024 MDMin: 62 18:52:18 -788.063230 0.0650 MDMin: 63 18:52:22 -788.063257 0.0164 MDMin: 64 18:52:27 -788.063319 0.0317 MDMin: 65 18:52:32 -788.063393 0.0854 MDMin: 66 18:52:36 -788.063430 0.0781 MDMin: 67 18:52:41 -788.063452 0.0200 MDMin: 68 18:52:45 -788.063494 0.0292 MDMin: 69 18:52:50 -788.063552 0.0737 MDMin: 70 18:52:54 -788.063587 0.0896 MDMin: 71 18:52:59 -788.063607 0.0295 MDMin: 72 18:53:04 -788.063637 0.0285 MDMin: 73 18:53:08 -788.063684 0.0611 MDMin: 74 18:53:13 -788.063719 0.0869 MDMin: 75 18:53:17 -788.063740 0.0422 MDMin: 76 18:53:22 -788.063760 0.0220 MDMin: 77 18:53:27 -788.063800 0.0419 MDMin: 78 18:53:31 -788.063838 0.0824 MDMin: 79 18:53:36 -788.063860 0.0590 MDMin: 80 18:53:41 -788.063875 0.0137 MDMin: 81 18:53:45 -788.063910 0.0255 MDMin: 82 18:53:50 -788.063955 0.0729 MDMin: 83 18:53:54 -788.063979 0.0771 MDMin: 84 18:53:59 -788.063992 0.0174 MDMin: 85 18:54:04 -788.064017 0.0217 MDMin: 86 18:54:08 -788.064053 0.0541 MDMin: 87 18:54:13 -788.064077 0.0713 MDMin: 88 18:54:17 -788.064090 0.0249 MDMin: 89 18:54:22 -788.064107 0.0185 MDMin: 90 18:54:27 -788.064137 0.0390 MDMin: 91 18:54:32 -788.064161 0.0650 MDMin: 92 18:54:36 -788.064175 0.0366 MDMin: 93 18:54:41 -788.064187 0.0119 MDMin: 94 18:54:46 -788.064213 0.0235 MDMin: 95 18:54:51 -788.064243 0.0605 MDMin: 96 18:54:55 -788.064258 0.0539 MDMin: 97 18:55:00 -788.064267 0.0115 MDMin: 98 18:55:04 -788.064287 0.0180 MDMin: 99 18:55:09 -788.064315 0.0476 MDMin: 100 18:55:14 -788.064331 0.0562 MDMin: 101 18:55:18 -788.064340 0.0136 MDMin: 102 18:55:23 -788.064355 0.0162 MDMin: 103 18:55:27 -788.064379 0.0387 MDMin: 104 18:55:32 -788.064394 0.0517 MDMin: 105 18:55:36 -788.064403 0.0189 MDMin: 106 18:55:41 -788.064414 0.0140 MDMin: 107 18:55:46 -788.064433 0.0285 MDMin: 108 18:55:50 -788.064450 0.0476 MDMin: 109 18:55:55 -788.064459 0.0269 MDMin: 110 18:55:59 -788.064467 0.0094 MDMin: 111 18:56:04 -788.064484 0.0180 MDMin: 112 18:56:08 -788.064504 0.0448 MDMin: 113 18:56:13 -788.064514 0.0386 MDMin: 114 18:56:17 -788.064520 0.0081 MDMin: 115 18:56:22 -788.064534 0.0132 MDMin: 116 18:56:27 -788.064554 0.0365 MDMin: 117 18:56:31 -788.064564 0.0423 MDMin: 118 18:56:36 -788.064570 0.0091 MDMin: 119 18:56:40 -788.064582 0.0118 MDMin: 120 18:56:45 -788.064598 0.0300 MDMin: 121 18:56:49 -788.064609 0.0395 MDMin: 122 18:56:54 -788.064615 0.0128 MDMin: 123 18:56:59 -788.064623 0.0105 MDMin: 124 18:57:03 -788.064637 0.0225 MDMin: 125 18:57:08 -788.064648 0.0359 MDMin: 126 18:57:12 -788.064655 0.0187 MDMin: 127 18:57:17 -788.064660 0.0073 MDMin: 128 18:57:22 -788.064672 0.0144 MDMin: 129 18:57:26 -788.064686 0.0338 MDMin: 130 18:57:31 -788.064693 0.0273 MDMin: 131 18:57:36 -788.064698 0.0056 MDMin: 132 18:57:40 -788.064708 0.0099 MDMin: 133 18:57:45 -788.064722 0.0280 MDMin: 134 18:57:50 -788.064730 0.0320 MDMin: 135 18:57:54 -788.064735 0.0066 MDMin: 136 18:57:59 -788.064743 0.0088 MDMin: 137 18:58:03 -788.064755 0.0224 MDMin: 138 18:58:08 -788.064763 0.0299 MDMin: 139 18:58:13 -788.064768 0.0095 MDMin: 140 18:58:17 -788.064774 0.0078 MDMin: 141 18:58:22 -788.064784 0.0166 MDMin: 142 18:58:26 -788.064792 0.0271 MDMin: 143 18:58:31 -788.064797 0.0141 MDMin: 144 18:58:35 -788.064801 0.0053 MDMin: 145 18:58:40 -788.064811 0.0104 MDMin: 146 18:58:44 -788.064821 0.0254 MDMin: 147 18:58:49 -788.064827 0.0210 MDMin: 148 18:58:54 -788.064830 0.0044 MDMin: 149 18:58:58 -788.064838 0.0074 MDMin: 150 18:59:03 -788.064849 0.0207 MDMin: 151 18:59:07 -788.064855 0.0239 MDMin: 152 18:59:12 -788.064858 0.0050 MDMin: 153 18:59:16 -788.064865 0.0065 MDMin: 154 18:59:21 -788.064875 0.0169 MDMin: 155 18:59:26 -788.064881 0.0223 MDMin: 156 18:59:30 -788.064884 0.0071 MDMin: 157 18:59:35 -788.064889 0.0058 MDMin: 158 18:59:39 -788.064897 0.0126 MDMin: 159 18:59:44 -788.064904 0.0202 MDMin: 160 18:59:48 -788.064908 0.0105 MDMin: 161 18:59:53 -788.064911 0.0041 MDMin: 162 18:59:57 -788.064919 0.0080 MDMin: 163 19:00:02 -788.064927 0.0190 MDMin: 164 19:00:07 -788.064931 0.0155 MDMin: 165 19:00:11 -788.064934 0.0032 MDMin: 166 19:00:16 -788.064941 0.0056 MDMin: 167 19:00:20 -788.064950 0.0156 MDMin: 168 19:00:25 -788.064955 0.0180 MDMin: 169 19:00:29 -788.064957 0.0037 MDMin: 170 19:00:34 -788.064963 0.0049 MDMin: 171 19:00:39 -788.064971 0.0126 MDMin: 172 19:00:43 -788.064976 0.0168 MDMin: 173 19:00:48 -788.064979 0.0054 MDMin: 174 19:00:52 -788.064983 0.0044 MDMin: 175 19:00:57 -788.064990 0.0093 MDMin: 176 19:01:01 -788.064995 0.0152 MDMin: 177 19:01:06 -788.064998 0.0079 MDMin: 178 19:01:11 -788.065001 0.0031 MDMin: 179 19:01:15 -788.065007 0.0059 MDMin: 180 19:01:20 -788.065015 0.0143 MDMin: 181 19:01:24 -788.065018 0.0118 MDMin: 182 19:01:29 -788.065021 0.0025 MDMin: 183 19:01:33 -788.065026 0.0042 MDMin: 184 19:01:38 -788.065034 0.0117 MDMin: 185 19:01:43 -788.065038 0.0135 MDMin: 186 19:01:47 -788.065040 0.0028 MDMin: 187 19:01:52 -788.065045 0.0037 MDMin: 188 19:01:57 -788.065052 0.0095 MDMin: 189 19:02:01 -788.065056 0.0126 MDMin: 190 19:02:06 -788.065059 0.0041 MDMin: 191 19:02:11 -788.065062 0.0033 MDMin: 192 19:02:15 -788.065068 0.0071 MDMin: 193 19:02:20 -788.065073 0.0114 MDMin: 194 19:02:25 -788.065076 0.0060 MDMin: 195 19:02:29 -788.065078 0.0023 MDMin: 196 19:02:34 -788.065084 0.0045 MDMin: 197 19:02:38 -788.065090 0.0107 MDMin: 198 19:02:43 -788.065093 0.0088 MDMin: 199 19:02:47 -788.065095 0.0019 MDMin: 200 19:02:52 -788.065100 0.0032 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 788.057616 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8130994440648465 Migration Energy: 1.3747070023891865 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 19:03:18 -1252.279836 6.6330 MDMin: 1 19:03:22 -1254.036620 1.3567 MDMin: 2 19:03:27 -1254.256483 1.5175 MDMin: 3 19:03:32 -1254.300474 0.5581 MDMin: 4 19:03:36 -1254.321749 0.7008 MDMin: 5 19:03:41 -1254.331389 0.2737 MDMin: 6 19:03:45 -1254.339201 0.3452 MDMin: 7 19:03:50 -1254.342120 0.1187 MDMin: 8 19:03:55 -1254.346548 0.1787 MDMin: 9 19:03:59 -1254.348259 0.0482 MDMin: 10 19:04:04 -1254.351025 0.0636 MDMin: 11 19:04:09 -1254.353628 0.1961 MDMin: 12 19:04:13 -1254.354642 0.2948 MDMin: 13 19:04:18 -1254.355158 0.1361 MDMin: 14 19:04:22 -1254.355953 0.2209 MDMin: 15 19:04:27 -1254.356685 0.3451 MDMin: 16 19:04:32 -1254.357140 0.2383 MDMin: 17 19:04:37 -1254.357483 0.1052 MDMin: 18 19:04:41 -1254.358004 0.1290 MDMin: 19 19:04:46 -1254.358567 0.2115 MDMin: 20 19:04:51 -1254.358921 0.1607 MDMin: 21 19:04:55 -1254.359173 0.0838 MDMin: 22 19:05:00 -1254.359561 0.1236 MDMin: 23 19:05:05 -1254.359967 0.2373 MDMin: 24 19:05:10 -1254.360214 0.2207 MDMin: 25 19:05:14 -1254.360383 0.0858 MDMin: 26 19:05:19 -1254.360625 0.0969 MDMin: 27 19:05:23 -1254.360917 0.1711 MDMin: 28 19:05:28 -1254.361117 0.1731 MDMin: 29 19:05:33 -1254.361253 0.0756 MDMin: 30 19:05:37 -1254.361428 0.0698 MDMin: 31 19:05:42 -1254.361665 0.1238 MDMin: 32 19:05:47 -1254.361838 0.1452 MDMin: 33 19:05:52 -1254.361950 0.0712 MDMin: 34 19:05:57 -1254.362076 0.0533 MDMin: 35 19:06:01 -1254.362263 0.0916 MDMin: 36 19:06:06 -1254.362417 0.1303 MDMin: 37 19:06:11 -1254.362512 0.0756 MDMin: 38 19:06:15 -1254.362601 0.0405 MDMin: 39 19:06:20 -1254.362751 0.0681 MDMin: 40 19:06:25 -1254.362896 0.1220 MDMin: 41 19:06:29 -1254.362980 0.0856 MDMin: 42 19:06:34 -1254.363042 0.0265 MDMin: 43 19:06:38 -1254.363168 0.0460 MDMin: 44 19:06:43 -1254.363316 0.1139 MDMin: 45 19:06:48 -1254.363393 0.1029 MDMin: 46 19:06:52 -1254.363440 0.0209 MDMin: 47 19:06:57 -1254.363539 0.0337 MDMin: 48 19:07:02 -1254.363674 0.0951 MDMin: 49 19:07:06 -1254.363746 0.1110 MDMin: 50 19:07:11 -1254.363784 0.0215 MDMin: 51 19:07:16 -1254.363860 0.0299 MDMin: 52 19:07:20 -1254.363970 0.0812 MDMin: 53 19:07:25 -1254.364036 0.1078 MDMin: 54 19:07:29 -1254.364070 0.0295 MDMin: 55 19:07:34 -1254.364124 0.0293 MDMin: 56 19:07:39 -1254.364208 0.0676 MDMin: 57 19:07:43 -1254.364270 0.1012 MDMin: 58 19:07:48 -1254.364303 0.0431 MDMin: 59 19:07:53 -1254.364341 0.0263 MDMin: 60 19:07:57 -1254.364408 0.0526 MDMin: 61 19:08:02 -1254.364471 0.0987 MDMin: 62 19:08:06 -1254.364505 0.0618 MDMin: 63 19:08:11 -1254.364531 0.0167 MDMin: 64 19:08:16 -1254.364589 0.0320 MDMin: 65 19:08:20 -1254.364660 0.0838 MDMin: 66 19:08:25 -1254.364695 0.0750 MDMin: 67 19:08:30 -1254.364716 0.0186 MDMin: 68 19:08:34 -1254.364758 0.0284 MDMin: 69 19:08:39 -1254.364815 0.0733 MDMin: 70 19:08:44 -1254.364848 0.0874 MDMin: 71 19:08:49 -1254.364868 0.0272 MDMin: 72 19:08:53 -1254.364899 0.0285 MDMin: 73 19:08:58 -1254.364946 0.0626 MDMin: 74 19:09:02 -1254.364979 0.0860 MDMin: 75 19:09:07 -1254.365000 0.0394 MDMin: 76 19:09:12 -1254.365021 0.0231 MDMin: 77 19:09:16 -1254.365061 0.0445 MDMin: 78 19:09:21 -1254.365098 0.0818 MDMin: 79 19:09:26 -1254.365120 0.0556 MDMin: 80 19:09:30 -1254.365136 0.0148 MDMin: 81 19:09:35 -1254.365172 0.0276 MDMin: 82 19:09:40 -1254.365216 0.0751 MDMin: 83 19:09:45 -1254.365240 0.0753 MDMin: 84 19:09:49 -1254.365254 0.0169 MDMin: 85 19:09:54 -1254.365281 0.0231 MDMin: 86 19:09:59 -1254.365320 0.0583 MDMin: 87 19:10:03 -1254.365344 0.0732 MDMin: 88 19:10:08 -1254.365358 0.0235 MDMin: 89 19:10:12 -1254.365378 0.0207 MDMin: 90 19:10:17 -1254.365410 0.0445 MDMin: 91 19:10:22 -1254.365435 0.0673 MDMin: 92 19:10:26 -1254.365450 0.0340 MDMin: 93 19:10:31 -1254.365464 0.0157 MDMin: 94 19:10:36 -1254.365491 0.0303 MDMin: 95 19:10:40 -1254.365520 0.0640 MDMin: 96 19:10:45 -1254.365536 0.0486 MDMin: 97 19:10:50 -1254.365547 0.0104 MDMin: 98 19:10:54 -1254.365572 0.0193 MDMin: 99 19:10:59 -1254.365605 0.0562 MDMin: 100 19:11:04 -1254.365623 0.0632 MDMin: 101 19:11:08 -1254.365633 0.0134 MDMin: 102 19:11:13 -1254.365651 0.0173 MDMin: 103 19:11:18 -1254.365679 0.0437 MDMin: 104 19:11:22 -1254.365697 0.0593 MDMin: 105 19:11:27 -1254.365708 0.0205 MDMin: 106 19:11:32 -1254.365720 0.0152 MDMin: 107 19:11:37 -1254.365743 0.0318 MDMin: 108 19:11:42 -1254.365763 0.0546 MDMin: 109 19:11:46 -1254.365774 0.0312 MDMin: 110 19:11:51 -1254.365783 0.0100 MDMin: 111 19:11:55 -1254.365803 0.0195 MDMin: 112 19:12:00 -1254.365827 0.0511 MDMin: 113 19:12:05 -1254.365840 0.0467 MDMin: 114 19:12:09 -1254.365847 0.0098 MDMin: 115 19:12:14 -1254.365864 0.0153 MDMin: 116 19:12:19 -1254.365887 0.0413 MDMin: 117 19:12:23 -1254.365900 0.0497 MDMin: 118 19:12:28 -1254.365908 0.0125 MDMin: 119 19:12:32 -1254.365920 0.0142 MDMin: 120 19:12:37 -1254.365940 0.0336 MDMin: 121 19:12:42 -1254.365953 0.0461 MDMin: 122 19:12:46 -1254.365961 0.0181 MDMin: 123 19:12:51 -1254.365970 0.0123 MDMin: 124 19:12:56 -1254.365986 0.0248 MDMin: 125 19:13:01 -1254.366001 0.0431 MDMin: 126 19:13:05 -1254.366009 0.0261 MDMin: 127 19:13:10 -1254.366016 0.0083 MDMin: 128 19:13:15 -1254.366031 0.0159 MDMin: 129 19:13:19 -1254.366049 0.0407 MDMin: 130 19:13:24 -1254.366058 0.0374 MDMin: 131 19:13:28 -1254.366064 0.0077 MDMin: 132 19:13:33 -1254.366076 0.0123 MDMin: 133 19:13:38 -1254.366094 0.0335 MDMin: 134 19:13:43 -1254.366104 0.0404 MDMin: 135 19:13:47 -1254.366109 0.0097 MDMin: 136 19:13:52 -1254.366119 0.0115 MDMin: 137 19:13:57 -1254.366134 0.0274 MDMin: 138 19:14:01 -1254.366144 0.0375 MDMin: 139 19:14:06 -1254.366150 0.0142 MDMin: 140 19:14:11 -1254.366157 0.0101 MDMin: 141 19:14:15 -1254.366170 0.0203 MDMin: 142 19:14:20 -1254.366181 0.0350 MDMin: 143 19:14:25 -1254.366187 0.0207 MDMin: 144 19:14:29 -1254.366193 0.0069 MDMin: 145 19:14:34 -1254.366204 0.0131 MDMin: 146 19:14:38 -1254.366218 0.0331 MDMin: 147 19:14:43 -1254.366225 0.0298 MDMin: 148 19:14:48 -1254.366229 0.0062 MDMin: 149 19:14:52 -1254.366239 0.0099 MDMin: 150 19:14:57 -1254.366253 0.0274 MDMin: 151 19:15:02 -1254.366261 0.0327 MDMin: 152 19:15:06 -1254.366265 0.0076 MDMin: 153 19:15:11 -1254.366273 0.0092 MDMin: 154 19:15:16 -1254.366284 0.0225 MDMin: 155 19:15:21 -1254.366292 0.0305 MDMin: 156 19:15:25 -1254.366297 0.0112 MDMin: 157 19:15:30 -1254.366303 0.0082 MDMin: 158 19:15:35 -1254.366313 0.0168 MDMin: 159 19:15:40 -1254.366321 0.0284 MDMin: 160 19:15:44 -1254.366326 0.0164 MDMin: 161 19:15:49 -1254.366331 0.0056 MDMin: 162 19:15:54 -1254.366340 0.0108 MDMin: 163 19:15:58 -1254.366350 0.0269 MDMin: 164 19:16:03 -1254.366356 0.0237 MDMin: 165 19:16:08 -1254.366360 0.0049 MDMin: 166 19:16:12 -1254.366368 0.0081 MDMin: 167 19:16:17 -1254.366379 0.0224 MDMin: 168 19:16:21 -1254.366385 0.0266 MDMin: 169 19:16:26 -1254.366388 0.0059 MDMin: 170 19:16:31 -1254.366395 0.0075 MDMin: 171 19:16:35 -1254.366404 0.0184 MDMin: 172 19:16:40 -1254.366411 0.0249 MDMin: 173 19:16:45 -1254.366414 0.0088 MDMin: 174 19:16:49 -1254.366419 0.0067 MDMin: 175 19:16:54 -1254.366427 0.0138 MDMin: 176 19:16:58 -1254.366434 0.0231 MDMin: 177 19:17:03 -1254.366438 0.0130 MDMin: 178 19:17:08 -1254.366442 0.0047 MDMin: 179 19:17:12 -1254.366449 0.0089 MDMin: 180 19:17:17 -1254.366458 0.0219 MDMin: 181 19:17:22 -1254.366463 0.0189 MDMin: 182 19:17:26 -1254.366466 0.0039 MDMin: 183 19:17:31 -1254.366472 0.0065 MDMin: 184 19:17:35 -1254.366481 0.0183 MDMin: 185 19:17:40 -1254.366487 0.0215 MDMin: 186 19:17:45 -1254.366489 0.0047 MDMin: 187 19:17:49 -1254.366495 0.0060 MDMin: 188 19:17:54 -1254.366503 0.0151 MDMin: 189 19:17:59 -1254.366508 0.0203 MDMin: 190 19:18:03 -1254.366511 0.0070 MDMin: 191 19:18:08 -1254.366515 0.0054 MDMin: 192 19:18:13 -1254.366522 0.0113 MDMin: 193 19:18:17 -1254.366528 0.0187 MDMin: 194 19:18:22 -1254.366531 0.0104 MDMin: 195 19:18:26 -1254.366534 0.0038 MDMin: 196 19:18:31 -1254.366541 0.0073 MDMin: 197 19:18:36 -1254.366548 0.0177 MDMin: 198 19:18:40 -1254.366552 0.0153 MDMin: 199 19:18:45 -1254.366554 0.0032 MDMin: 200 19:18:50 -1254.366560 0.0053 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1254.359080 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8129987304398583 Migration Energy: 1.375749671274889 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.3714417265115912, 1.813334835214448] [6, 1.3747070023891865, 1.8130994440648465] [7, 1.375749671274889, 1.8129987304398583] [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: [1.3714417265115912, 1.3747070023891865] Fitting Results: (array([ 1.37919227, -0.96881812]), 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: [1.3747070023891865, 1.375749671274889] Fitting Results: (array([ 1.37752303, -0.60826183]), 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: [1.3714417265115912, 1.3747070023891865, 1.375749671274889] Fitting Results: (array([ 1.37844395, -0.86416161]), array([1.08074414e-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: [1.813334835214448, 1.8130994440648465] Fitting Results: (array([1.8127761 , 0.06984133]), 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: [1.8130994440648465, 1.8129987304398583] Fitting Results: (array([1.81282744, 0.05875332]), 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: [1.813334835214448, 1.8130994440648465, 1.8129987304398583] Fitting Results: (array([1.81279912, 0.06662288]), array([1.02207869e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.3775230293797056, 0.0009209249044501711] Vacancy Formation Energy: [1.8128274379753115, 2.8320762352374018e-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" 1.3775230293797056 "source-unit" "eV" "source-std-uncert-value" 0.0009209249044501711 } "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" 2.4837209157161677 "source-unit" "angstrom" } "host-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-c" { "source-value" 4.052235041459857 "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" 1.8128274379753115 "source-unit" "eV" "source-std-uncert-value" 2.8320762352374018e-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" 2.4837209157161677 "source-unit" "angstrom" } "host-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "host-c" { "source-value" 4.052235041459857 "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" -3.671672492459735 "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" 2.4837209157161677 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4837209157161677 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.052235041459857 "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" ] } } ]