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_WangOhLee_2020_CuCo__MO_849011491644_002 hcp [2.500162164820359, 4.082747718681369] 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 15:58:50 -1094.918262 1.8561 MDMin: 1 15:58:50 -1095.151620 1.3265 MDMin: 2 15:58:50 -1095.413184 1.2901 MDMin: 3 15:58:51 -1095.315301 0.7413 MDMin: 4 15:58:51 -1095.459879 0.9153 MDMin: 5 15:58:51 -1095.502163 0.3396 MDMin: 6 15:58:51 -1095.519081 0.6447 MDMin: 7 15:58:51 -1095.512711 0.3355 MDMin: 8 15:58:52 -1095.519319 0.2465 MDMin: 9 15:58:52 -1095.529040 1.1408 MDMin: 10 15:58:53 -1095.529862 0.5764 MDMin: 11 15:58:53 -1095.530139 0.7852 MDMin: 12 15:58:54 -1095.526520 0.1673 MDMin: 13 15:58:54 -1095.530374 0.0776 MDMin: 14 15:58:55 -1095.532103 0.2445 MDMin: 15 15:58:57 -1095.533588 0.7291 MDMin: 16 15:58:57 -1095.533971 0.5048 MDMin: 17 15:58:58 -1095.534028 0.5162 MDMin: 18 15:58:59 -1095.534159 1.6740 MDMin: 19 15:59:00 -1095.534202 0.5843 MDMin: 20 15:59:01 -1095.534227 0.8353 MDMin: 21 15:59:02 -1095.528670 0.1399 MDMin: 22 15:59:03 -1095.532695 0.0865 MDMin: 23 15:59:04 -1095.534422 0.0338 MDMin: 24 15:59:05 -1095.534547 0.0686 MDMin: 25 15:59:07 -1095.534615 0.1751 MDMin: 26 15:59:07 -1095.534631 0.0294 MDMin: 27 15:59:08 -1095.534660 0.0369 MDMin: 28 15:59:09 -1095.534690 0.0661 MDMin: 29 15:59:10 -1095.534710 0.0732 MDMin: 30 15:59:11 -1095.534720 0.0176 MDMin: 31 15:59:11 -1095.534740 0.0232 MDMin: 32 15:59:11 -1095.534767 0.0574 MDMin: 33 15:59:12 -1095.534792 0.1092 MDMin: 34 15:59:13 -1095.534803 0.0182 MDMin: 35 15:59:14 -1095.534819 0.0203 MDMin: 36 15:59:15 -1095.534845 0.0445 MDMin: 37 15:59:15 -1095.535280 0.3796 MDMin: 38 15:59:17 -1095.535314 1.5777 MDMin: 39 15:59:17 -1095.509682 0.6208 MDMin: 40 15:59:18 -1095.535318 0.4968 MDMin: 41 15:59:18 -1095.535306 0.7741 MDMin: 42 15:59:19 -1095.528559 0.1635 MDMin: 43 15:59:20 -1095.531799 0.1362 MDMin: 44 15:59:22 -1095.535265 0.0668 MDMin: 45 15:59:23 -1095.535245 0.0364 MDMin: 46 15:59:24 -1095.535229 0.0272 MDMin: 47 15:59:25 -1095.535214 0.0188 MDMin: 48 15:59:26 -1095.535200 0.0227 MDMin: 49 15:59:27 -1095.535189 0.0294 MDMin: 50 15:59:29 -1095.535181 0.0159 MDMin: 51 15:59:30 -1095.535173 0.0155 MDMin: 52 15:59:32 -1095.535166 0.0179 MDMin: 53 15:59:33 -1095.535160 0.0246 MDMin: 54 15:59:34 -1095.535158 0.0173 MDMin: 55 15:59:35 -1095.536153 0.5743 MDMin: 56 15:59:37 -1095.536646 0.3398 MDMin: 57 15:59:39 -1095.536548 0.5728 MDMin: 58 15:59:40 -1095.536530 0.7917 MDMin: 59 15:59:42 -1095.530533 0.1388 MDMin: 60 15:59:44 -1095.532494 0.1001 MDMin: 61 15:59:46 -1095.534929 0.0488 MDMin: 62 15:59:47 -1095.535445 0.0327 MDMin: 63 15:59:47 -1095.535540 0.0219 MDMin: 64 15:59:49 -1095.535557 0.0215 MDMin: 65 15:59:50 -1095.535549 0.0240 MDMin: 66 15:59:51 -1095.535532 0.0186 MDMin: 67 15:59:53 -1095.535513 0.0161 MDMin: 68 15:59:54 -1095.535492 0.0155 MDMin: 69 15:59:56 -1095.535470 0.0155 MDMin: 70 15:59:57 -1095.535449 0.0157 MDMin: 71 15:59:58 -1095.535429 0.0153 MDMin: 72 15:59:59 -1095.535409 0.0153 MDMin: 73 16:00:00 -1095.535390 0.0152 MDMin: 74 16:00:01 -1095.535372 0.0178 MDMin: 75 16:00:03 -1095.535357 0.0181 MDMin: 76 16:00:03 -1095.535343 0.0174 MDMin: 77 16:00:04 -1095.535330 0.0196 MDMin: 78 16:00:05 -1095.535342 0.0948 MDMin: 79 16:00:07 -1095.535390 1.4810 MDMin: 80 16:00:07 -1095.535388 0.5672 MDMin: 81 16:00:09 -1095.535382 0.5929 MDMin: 82 16:00:10 -1095.535364 1.5085 MDMin: 83 16:00:12 -1095.535360 0.8335 MDMin: 84 16:00:13 -1095.535353 1.8134 MDMin: 85 16:00:15 -1095.535345 0.5209 MDMin: 86 16:00:16 -1095.535338 0.4519 MDMin: 87 16:00:16 -1095.535315 0.1266 MDMin: 88 16:00:18 -1095.535305 0.2441 MDMin: 89 16:00:19 -1095.535292 2.3665 MDMin: 90 16:00:21 -1095.504425 0.5991 MDMin: 91 16:00:22 -1095.526680 0.5513 MDMin: 92 16:00:24 -1095.538548 0.9679 MDMin: 93 16:00:26 -1095.563819 0.7210 MDMin: 94 16:00:27 -1095.520024 0.4919 MDMin: 95 16:00:29 -1095.530700 2.0876 MDMin: 96 16:00:30 -1095.532508 0.4001 MDMin: 97 16:00:32 -1095.533761 0.5459 MDMin: 98 16:00:32 -1095.536503 2.2182 MDMin: 99 16:00:34 -1095.537275 0.4143 MDMin: 100 16:00:36 -1095.537835 0.4610 MDMin: 101 16:00:37 -1095.539143 0.4336 MDMin: 102 16:00:38 -1095.539409 0.5472 MDMin: 103 16:00:39 -1095.539729 1.8150 MDMin: 104 16:00:42 -1095.539989 0.4547 MDMin: 105 16:00:43 -1095.540163 0.4512 MDMin: 106 16:00:44 -1095.540544 0.1968 MDMin: 107 16:00:46 -1095.537812 1.9724 MDMin: 108 16:00:49 -1095.540727 0.5993 MDMin: 109 16:00:51 -1095.540706 0.8530 MDMin: 110 16:00:52 -1095.525912 0.1698 MDMin: 111 16:00:53 -1095.533318 0.1100 MDMin: 112 16:00:54 -1095.537369 0.1063 MDMin: 113 16:00:55 -1095.538692 0.1544 MDMin: 114 16:00:56 -1095.539020 0.0397 MDMin: 115 16:00:57 -1095.539365 0.0405 MDMin: 116 16:00:59 -1095.539350 0.0792 MDMin: 117 16:01:01 -1095.539209 0.0721 MDMin: 118 16:01:02 -1095.539119 0.0200 MDMin: 119 16:01:03 -1095.538948 0.0196 MDMin: 120 16:01:04 -1095.538698 0.0440 MDMin: 121 16:01:04 -1095.538493 0.0961 MDMin: 122 16:01:05 -1095.538427 0.0190 MDMin: 123 16:01:06 -1095.538262 0.0189 MDMin: 124 16:01:07 -1095.538027 0.0221 MDMin: 125 16:01:08 -1095.537825 0.0408 MDMin: 126 16:01:09 -1095.537758 0.0182 MDMin: 127 16:01:10 -1095.537607 0.0180 MDMin: 128 16:01:10 -1095.537382 0.0177 MDMin: 129 16:01:11 -1095.537115 0.0248 MDMin: 130 16:01:12 -1095.537009 0.0279 MDMin: 131 16:01:13 -1095.536979 0.0169 MDMin: 132 16:01:14 -1095.536877 0.0167 MDMin: 133 16:01:16 -1095.536792 0.0166 MDMin: 134 16:01:16 -1095.536712 0.0164 MDMin: 135 16:01:19 -1095.536625 0.0162 MDMin: 136 16:01:20 -1095.536537 0.0160 MDMin: 137 16:01:21 -1095.536467 0.0159 MDMin: 138 16:01:22 -1095.536409 0.0157 MDMin: 139 16:01:23 -1095.536347 0.0156 MDMin: 140 16:01:25 -1095.536283 0.0170 MDMin: 141 16:01:27 -1095.536227 0.0175 MDMin: 142 16:01:27 -1095.536181 0.0152 MDMin: 143 16:01:29 -1095.536132 0.0151 MDMin: 144 16:01:29 -1095.536078 0.0151 MDMin: 145 16:01:30 -1095.536030 0.0169 MDMin: 146 16:01:31 -1095.535991 0.0148 MDMin: 147 16:01:32 -1095.535952 0.0147 MDMin: 148 16:01:34 -1095.535907 0.0145 MDMin: 149 16:01:35 -1095.535864 0.0163 MDMin: 150 16:01:36 -1095.535828 0.0136 MDMin: 151 16:01:38 -1095.535798 0.0136 MDMin: 152 16:01:40 -1095.535754 0.0141 MDMin: 153 16:01:41 -1095.535717 0.0131 MDMin: 154 16:01:42 -1095.535692 0.0129 MDMin: 155 16:01:44 -1095.535656 0.0134 MDMin: 156 16:01:45 -1095.535630 0.0123 MDMin: 157 16:01:46 -1095.535607 0.0128 MDMin: 158 16:01:47 -1095.535575 0.0118 MDMin: 159 16:01:49 -1095.535554 0.0121 MDMin: 160 16:01:50 -1095.535518 0.0142 MDMin: 161 16:01:50 -1095.535505 0.0117 MDMin: 162 16:01:51 -1095.535485 0.0119 MDMin: 163 16:01:53 -1095.535464 0.0113 MDMin: 164 16:01:54 -1095.535444 0.0115 MDMin: 165 16:01:55 -1095.535422 0.0110 MDMin: 166 16:01:55 -1095.535411 0.0113 MDMin: 167 16:01:57 -1095.535389 0.0112 MDMin: 168 16:01:58 -1095.535381 0.0111 MDMin: 169 16:01:59 -1095.535366 0.0108 MDMin: 170 16:02:01 -1095.535361 0.0651 MDMin: 171 16:02:02 -1095.535357 1.2507 MDMin: 172 16:02:04 -1095.535356 0.5976 MDMin: 173 16:02:05 -1095.535937 0.8171 MDMin: 174 16:02:06 -1095.534020 0.1565 MDMin: 175 16:02:08 -1095.535739 0.3160 MDMin: 176 16:02:08 -1095.536380 2.0987 MDMin: 177 16:02:10 -1095.535774 0.5413 MDMin: 178 16:02:10 -1095.536618 0.4050 MDMin: 179 16:02:12 -1095.536707 0.6869 MDMin: 180 16:02:14 -1095.528448 0.1653 MDMin: 181 16:02:16 -1095.531485 0.1393 MDMin: 182 16:02:17 -1095.535901 0.0708 MDMin: 183 16:02:19 -1095.536514 0.0384 MDMin: 184 16:02:20 -1095.536455 0.0178 MDMin: 185 16:02:21 -1095.536365 0.0223 MDMin: 186 16:02:23 -1095.536291 0.0322 MDMin: 187 16:02:24 -1095.536244 0.0180 MDMin: 188 16:02:25 -1095.536194 0.0142 MDMin: 189 16:02:26 -1095.536133 0.0149 MDMin: 190 16:02:27 -1095.536073 0.0147 MDMin: 191 16:02:28 -1095.536027 0.0144 MDMin: 192 16:02:29 -1095.535984 0.0141 MDMin: 193 16:02:30 -1095.535934 0.0168 MDMin: 194 16:02:32 -1095.535887 0.0212 MDMin: 195 16:02:33 -1095.535852 0.0144 MDMin: 196 16:02:34 -1095.535817 0.0140 MDMin: 197 16:02:35 -1095.535776 0.0139 MDMin: 198 16:02:36 -1095.535736 0.0178 MDMin: 199 16:02:36 -1095.535707 0.0138 MDMin: 200 16:02:38 -1095.535679 0.0138 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1095.530370 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5276654833528482 Migration Energy: 0.8279792218006605 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:02:40 -1897.388189 1.8590 MDMin: 1 16:02:40 -1897.622385 1.3271 MDMin: 2 16:02:41 -1897.884468 1.2752 MDMin: 3 16:02:42 -1897.788556 0.7396 MDMin: 4 16:02:43 -1897.929454 0.9074 MDMin: 5 16:02:44 -1897.973476 0.3427 MDMin: 6 16:02:45 -1897.989731 0.4909 MDMin: 7 16:02:46 -1897.984294 0.2022 MDMin: 8 16:02:47 -1897.992268 0.1290 MDMin: 9 16:02:48 -1897.999276 0.2632 MDMin: 10 16:02:49 -1898.001520 0.2829 MDMin: 11 16:02:50 -1898.002219 0.0717 MDMin: 12 16:02:51 -1898.003266 0.1827 MDMin: 13 16:02:52 -1898.003841 0.2332 MDMin: 14 16:02:52 -1898.004122 1.3510 MDMin: 15 16:02:54 -1898.004360 0.6027 MDMin: 16 16:02:55 -1898.005828 0.6992 MDMin: 17 16:02:56 -1898.001433 0.7718 MDMin: 18 16:02:57 -1898.002655 1.4430 MDMin: 19 16:02:57 -1898.003742 0.4723 MDMin: 20 16:02:58 -1898.004214 0.6176 MDMin: 21 16:02:59 -1898.003878 0.9258 MDMin: 22 16:03:00 -1898.005307 0.8419 MDMin: 23 16:03:01 -1898.005713 0.4819 MDMin: 24 16:03:02 -1898.005808 0.4263 MDMin: 25 16:03:03 -1898.006036 0.3362 MDMin: 26 16:03:04 -1897.999856 0.1537 MDMin: 27 16:03:05 -1898.005114 0.0823 MDMin: 28 16:03:07 -1898.006401 0.1005 MDMin: 29 16:03:08 -1898.006424 0.1527 MDMin: 30 16:03:10 -1898.006429 0.0290 MDMin: 31 16:03:11 -1898.006437 0.0398 MDMin: 32 16:03:12 -1898.006443 0.0918 MDMin: 33 16:03:14 -1898.006445 0.1050 MDMin: 34 16:03:15 -1898.006445 0.0159 MDMin: 35 16:03:16 -1898.006446 0.0269 MDMin: 36 16:03:17 -1898.006449 0.0586 MDMin: 37 16:03:18 -1898.006452 0.1747 MDMin: 38 16:03:18 -1898.006453 0.0368 MDMin: 39 16:03:20 -1898.006455 0.0196 MDMin: 40 16:03:20 -1898.006460 0.0279 MDMin: 41 16:03:21 -1898.006469 0.0563 MDMin: 42 16:03:21 -1898.006477 0.0584 MDMin: 43 16:03:22 -1898.006481 0.0192 MDMin: 44 16:03:23 -1898.006491 0.0271 MDMin: 45 16:03:24 -1898.006505 0.0414 MDMin: 46 16:03:25 -1898.006516 0.0596 MDMin: 47 16:03:26 -1898.006712 0.2586 MDMin: 48 16:03:28 -1898.006972 2.0163 MDMin: 49 16:03:29 -1897.961213 0.6711 MDMin: 50 16:03:29 -1897.996595 0.5725 MDMin: 51 16:03:30 -1898.006953 0.4413 MDMin: 52 16:03:31 -1897.997573 0.1671 MDMin: 53 16:03:32 -1898.000135 0.1409 MDMin: 54 16:03:33 -1898.004505 0.0732 MDMin: 55 16:03:34 -1898.006286 0.0444 MDMin: 56 16:03:35 -1898.006527 0.0644 MDMin: 57 16:03:37 -1898.006588 0.0234 MDMin: 58 16:03:38 -1898.006651 0.0271 MDMin: 59 16:03:39 -1898.006703 0.0411 MDMin: 60 16:03:40 -1898.006729 0.0477 MDMin: 61 16:03:41 -1898.006740 0.0215 MDMin: 62 16:03:43 -1898.006737 0.0217 MDMin: 63 16:03:45 -1898.006746 0.0337 MDMin: 64 16:03:47 -1898.006752 0.0478 MDMin: 65 16:03:47 -1898.006752 0.0228 MDMin: 66 16:03:48 -1898.006748 0.0164 MDMin: 67 16:03:49 -1898.006754 0.0233 MDMin: 68 16:03:50 -1898.006760 0.2507 MDMin: 69 16:03:52 -1898.006763 1.9782 MDMin: 70 16:03:52 -1897.961005 0.6603 MDMin: 71 16:03:54 -1897.995589 0.5609 MDMin: 72 16:03:55 -1898.019344 1.6521 MDMin: 73 16:03:56 -1897.996622 0.6866 MDMin: 74 16:03:57 -1898.021225 1.4341 MDMin: 75 16:03:58 -1898.030097 0.6056 MDMin: 76 16:03:59 -1898.035847 0.7957 MDMin: 77 16:04:01 -1898.004573 0.2094 MDMin: 78 16:04:02 -1898.007898 0.2193 MDMin: 79 16:04:03 -1898.008922 0.3742 MDMin: 80 16:04:04 -1897.994567 0.1703 MDMin: 81 16:04:05 -1897.998017 0.1443 MDMin: 82 16:04:06 -1898.009083 1.9520 MDMin: 83 16:04:07 -1898.006831 0.5412 MDMin: 84 16:04:08 -1898.009102 0.4143 MDMin: 85 16:04:10 -1898.009078 0.6525 MDMin: 86 16:04:11 -1897.997412 0.1721 MDMin: 87 16:04:12 -1898.000440 0.1457 MDMin: 88 16:04:13 -1898.005248 0.0763 MDMin: 89 16:04:14 -1898.006937 0.0407 MDMin: 90 16:04:15 -1898.007184 0.0428 MDMin: 91 16:04:16 -1898.007272 0.0403 MDMin: 92 16:04:17 -1898.007323 0.0357 MDMin: 93 16:04:18 -1898.007357 0.0399 MDMin: 94 16:04:19 -1898.007369 0.0445 MDMin: 95 16:04:20 -1898.007368 0.0348 MDMin: 96 16:04:20 -1898.007361 0.0252 MDMin: 97 16:04:22 -1898.007346 0.0307 MDMin: 98 16:04:23 -1898.007325 0.0402 MDMin: 99 16:04:24 -1898.007307 0.0313 MDMin: 100 16:04:25 -1898.007290 0.0184 MDMin: 101 16:04:26 -1898.007266 0.0222 MDMin: 102 16:04:28 -1898.007236 0.0356 MDMin: 103 16:04:30 -1898.007215 0.0320 MDMin: 104 16:04:31 -1898.007200 0.0159 MDMin: 105 16:04:32 -1898.007176 0.0158 MDMin: 106 16:04:33 -1898.007145 0.0247 MDMin: 107 16:04:34 -1898.007120 0.0343 MDMin: 108 16:04:35 -1898.007109 0.0157 MDMin: 109 16:04:36 -1898.007089 0.0157 MDMin: 110 16:04:38 -1898.007062 0.0156 MDMin: 111 16:04:39 -1898.007037 0.0335 MDMin: 112 16:04:40 -1898.007028 0.0155 MDMin: 113 16:04:41 -1898.007019 0.0155 MDMin: 114 16:04:42 -1898.007002 0.0153 MDMin: 115 16:04:43 -1898.006979 0.0206 MDMin: 116 16:04:44 -1898.006967 0.0306 MDMin: 117 16:04:45 -1898.006962 0.0140 MDMin: 118 16:04:46 -1898.006941 0.0137 MDMin: 119 16:04:47 -1898.006939 0.1032 MDMin: 120 16:04:49 -1898.006936 1.6896 MDMin: 121 16:04:50 -1897.998071 0.5395 MDMin: 122 16:04:51 -1898.006927 0.4660 MDMin: 123 16:04:53 -1898.006914 0.4263 MDMin: 124 16:04:54 -1898.002742 0.1341 MDMin: 125 16:04:55 -1898.004510 0.1136 MDMin: 126 16:04:57 -1898.007052 0.2431 MDMin: 127 16:04:59 -1898.007880 1.8538 MDMin: 128 16:04:59 -1897.968794 0.6587 MDMin: 129 16:05:01 -1898.001950 0.5593 MDMin: 130 16:05:02 -1898.008412 0.4551 MDMin: 131 16:05:02 -1897.997840 0.1680 MDMin: 132 16:05:03 -1898.000429 0.1417 MDMin: 133 16:05:04 -1898.004826 0.0737 MDMin: 134 16:05:05 -1898.006544 0.0462 MDMin: 135 16:05:06 -1898.006747 0.0511 MDMin: 136 16:05:07 -1898.006819 0.0276 MDMin: 137 16:05:08 -1898.006870 0.0227 MDMin: 138 16:05:09 -1898.006906 0.0285 MDMin: 139 16:05:11 -1898.006925 0.0224 MDMin: 140 16:05:13 -1898.006935 0.0267 MDMin: 141 16:05:14 -1898.006942 0.0253 MDMin: 142 16:05:15 -1898.006945 0.0273 MDMin: 143 16:05:16 -1898.006959 0.0662 MDMin: 144 16:05:17 -1898.007723 1.1015 MDMin: 145 16:05:19 -1898.007698 0.6910 MDMin: 146 16:05:21 -1898.007682 0.4132 MDMin: 147 16:05:22 -1898.004260 0.1321 MDMin: 148 16:05:23 -1898.005538 0.0798 MDMin: 149 16:05:25 -1898.006953 0.0367 MDMin: 150 16:05:26 -1898.007229 0.0225 MDMin: 151 16:05:27 -1898.007318 0.0183 MDMin: 152 16:05:28 -1898.007341 0.0178 MDMin: 153 16:05:28 -1898.007321 0.0151 MDMin: 154 16:05:30 -1898.007296 0.0144 MDMin: 155 16:05:31 -1898.007271 0.0241 MDMin: 156 16:05:32 -1898.007253 0.0173 MDMin: 157 16:05:33 -1898.007235 0.0134 MDMin: 158 16:05:34 -1898.007210 0.0147 MDMin: 159 16:05:36 -1898.007183 0.0242 MDMin: 160 16:05:37 -1898.007168 0.0159 MDMin: 161 16:05:37 -1898.007156 0.0122 MDMin: 162 16:05:39 -1898.007132 0.0124 MDMin: 163 16:05:40 -1898.007101 0.0163 MDMin: 164 16:05:42 -1898.007078 0.0138 MDMin: 165 16:05:42 -1898.007065 0.0122 MDMin: 166 16:05:43 -1898.007043 0.0143 MDMin: 167 16:05:45 -1898.007029 0.0119 MDMin: 168 16:05:46 -1898.007019 0.0116 MDMin: 169 16:05:47 -1898.006999 0.0116 MDMin: 170 16:05:47 -1898.006988 0.0114 MDMin: 171 16:05:48 -1898.006970 0.0123 MDMin: 172 16:05:50 -1898.006964 0.0119 MDMin: 173 16:05:52 -1898.006951 0.0113 MDMin: 174 16:05:53 -1898.006944 0.0117 MDMin: 175 16:05:55 -1898.006948 0.0968 MDMin: 176 16:05:56 -1898.010110 1.6098 MDMin: 177 16:05:57 -1898.003670 0.9227 MDMin: 178 16:05:58 -1898.026476 1.6633 MDMin: 179 16:05:59 -1897.998497 0.6466 MDMin: 180 16:06:00 -1898.021188 0.6652 MDMin: 181 16:06:01 -1898.004071 0.4477 MDMin: 182 16:06:02 -1898.007651 2.2604 MDMin: 183 16:06:03 -1898.007992 0.3794 MDMin: 184 16:06:05 -1898.008119 0.5069 MDMin: 185 16:06:06 -1898.008282 1.8717 MDMin: 186 16:06:06 -1898.008307 0.4155 MDMin: 187 16:06:08 -1898.008317 0.5566 MDMin: 188 16:06:09 -1898.008321 2.4264 MDMin: 189 16:06:10 -1898.008312 0.4423 MDMin: 190 16:06:12 -1898.008302 0.4213 MDMin: 191 16:06:12 -1898.008253 0.5515 MDMin: 192 16:06:13 -1897.997853 0.1969 MDMin: 193 16:06:15 -1898.005201 0.1164 MDMin: 194 16:06:17 -1898.007958 0.0580 MDMin: 195 16:06:18 -1898.007864 0.0902 MDMin: 196 16:06:19 -1898.007817 0.0567 MDMin: 197 16:06:20 -1898.007766 0.0511 MDMin: 198 16:06:21 -1898.007709 0.0549 MDMin: 199 16:06:23 -1898.007660 0.0512 MDMin: 200 16:06:25 -1898.007617 0.0319 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1898.003068 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5257849722784158 Migration Energy: 0.8280644148615011 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:06:30 -3017.319212 1.8616 MDMin: 1 16:06:31 -3017.554053 1.3281 MDMin: 2 16:06:33 -3017.816566 1.2723 MDMin: 3 16:06:34 -3017.720575 0.7406 MDMin: 4 16:06:35 -3017.866547 0.8972 MDMin: 5 16:06:36 -3017.905257 0.3465 MDMin: 6 16:06:37 -3017.921594 0.3924 MDMin: 7 16:06:38 -3017.918685 0.3086 MDMin: 8 16:06:39 -3017.925715 0.1303 MDMin: 9 16:06:40 -3017.931902 0.3508 MDMin: 10 16:06:40 -3017.933560 0.2888 MDMin: 11 16:06:41 -3017.934631 0.8062 MDMin: 12 16:06:41 -3017.935091 0.7980 MDMin: 13 16:06:42 -3017.935256 0.9897 MDMin: 14 16:06:44 -3017.935456 0.6710 MDMin: 15 16:06:46 -3017.935599 0.4260 MDMin: 16 16:06:47 -3017.932593 0.1049 MDMin: 17 16:06:49 -3017.935682 0.0609 MDMin: 18 16:06:49 -3017.937031 0.4909 MDMin: 19 16:06:50 -3017.937372 0.2968 MDMin: 20 16:06:51 -3017.937456 0.8087 MDMin: 21 16:06:53 -3017.937581 0.6644 MDMin: 22 16:06:54 -3017.937641 0.5130 MDMin: 23 16:06:55 -3017.933988 0.1311 MDMin: 24 16:06:57 -3017.935523 0.0803 MDMin: 25 16:06:58 -3017.937373 0.0401 MDMin: 26 16:06:59 -3017.937914 0.0302 MDMin: 27 16:07:00 -3017.938075 0.0720 MDMin: 28 16:07:00 -3017.938185 0.1082 MDMin: 29 16:07:02 -3017.938296 0.0296 MDMin: 30 16:07:03 -3017.938369 0.0264 MDMin: 31 16:07:03 -3017.938433 0.0475 MDMin: 32 16:07:04 -3017.938476 0.0518 MDMin: 33 16:07:05 -3017.938501 0.0162 MDMin: 34 16:07:06 -3017.938536 0.0403 MDMin: 35 16:07:07 -3017.938576 1.4924 MDMin: 36 16:07:08 -3017.938596 0.5556 MDMin: 37 16:07:10 -3017.938605 0.5433 MDMin: 38 16:07:11 -3017.938630 1.9133 MDMin: 39 16:07:12 -3017.938664 0.4332 MDMin: 40 16:07:14 -3017.941838 0.9558 MDMin: 41 16:07:15 -3017.958334 0.3357 MDMin: 42 16:07:16 -3017.958481 0.3908 MDMin: 43 16:07:18 -3017.932565 0.7738 MDMin: 44 16:07:19 -3017.958785 2.2048 MDMin: 45 16:07:20 -3017.945573 1.9242 MDMin: 46 16:07:21 -3017.959440 0.7335 MDMin: 47 16:07:22 -3017.959530 0.8054 MDMin: 48 16:07:23 -3017.936422 0.3443 MDMin: 49 16:07:24 -3017.943107 0.1014 MDMin: 50 16:07:26 -3017.944557 0.2100 MDMin: 51 16:07:27 -3017.945712 0.8968 MDMin: 52 16:07:28 -3017.946130 0.5307 MDMin: 53 16:07:29 -3017.946379 0.4318 MDMin: 54 16:07:30 -3017.946939 2.0015 MDMin: 55 16:07:32 -3017.947036 0.5284 MDMin: 56 16:07:33 -3017.947125 0.6120 MDMin: 57 16:07:34 -3017.930563 0.7543 MDMin: 58 16:07:35 -3017.947268 1.6949 MDMin: 59 16:07:36 -3017.941771 0.5688 MDMin: 60 16:07:37 -3017.947381 0.4681 MDMin: 61 16:07:38 -3017.947426 0.6316 MDMin: 62 16:07:39 -3017.926830 0.1932 MDMin: 63 16:07:40 -3017.930090 0.1653 MDMin: 64 16:07:40 -3017.935667 0.0927 MDMin: 65 16:07:41 -3017.938291 0.0406 MDMin: 66 16:07:43 -3017.938902 0.0456 MDMin: 67 16:07:44 -3017.939056 0.0417 MDMin: 68 16:07:45 -3017.939119 0.0299 MDMin: 69 16:07:46 -3017.939166 0.0422 MDMin: 70 16:07:47 -3017.939191 0.0401 MDMin: 71 16:07:49 -3017.939200 0.0260 MDMin: 72 16:07:50 -3017.939205 0.0214 MDMin: 73 16:07:51 -3017.939205 0.0279 MDMin: 74 16:07:52 -3017.939201 0.0411 MDMin: 75 16:07:53 -3017.939197 0.0341 MDMin: 76 16:07:55 -3017.939192 0.0253 MDMin: 77 16:07:56 -3017.939185 0.0342 MDMin: 78 16:07:57 -3017.939179 0.0446 MDMin: 79 16:07:58 -3017.939175 0.0344 MDMin: 80 16:07:59 -3017.939172 0.0230 MDMin: 81 16:08:00 -3017.939168 0.0278 MDMin: 82 16:08:01 -3017.939166 0.0369 MDMin: 83 16:08:02 -3017.939166 0.0336 MDMin: 84 16:08:03 -3017.939166 0.0209 MDMin: 85 16:08:04 -3017.939273 0.1921 MDMin: 86 16:08:05 -3017.942249 1.9742 MDMin: 87 16:08:06 -3017.911583 0.6396 MDMin: 88 16:08:07 -3017.942214 0.4844 MDMin: 89 16:08:07 -3017.942115 0.6168 MDMin: 90 16:08:08 -3017.933152 0.1537 MDMin: 91 16:08:09 -3017.935744 0.1292 MDMin: 92 16:08:10 -3017.939653 0.0649 MDMin: 93 16:08:11 -3017.940598 0.0336 MDMin: 94 16:08:12 -3017.940647 0.0197 MDMin: 95 16:08:13 -3017.940634 0.0269 MDMin: 96 16:08:14 -3017.940590 0.0317 MDMin: 97 16:08:15 -3017.940551 0.0210 MDMin: 98 16:08:16 -3017.940503 0.0189 MDMin: 99 16:08:17 -3017.940441 0.0186 MDMin: 100 16:08:18 -3017.940376 0.0195 MDMin: 101 16:08:19 -3017.940323 0.0195 MDMin: 102 16:08:19 -3017.940270 0.0187 MDMin: 103 16:08:21 -3017.940209 0.0235 MDMin: 104 16:08:21 -3017.940148 0.0303 MDMin: 105 16:08:22 -3017.940100 0.0251 MDMin: 106 16:08:23 -3017.940055 0.0201 MDMin: 107 16:08:24 -3017.940003 0.0221 MDMin: 108 16:08:25 -3017.939950 0.0280 MDMin: 109 16:08:26 -3017.939908 0.0250 MDMin: 110 16:08:27 -3017.939871 0.0190 MDMin: 111 16:08:27 -3017.939829 0.0193 MDMin: 112 16:08:28 -3017.939785 0.0245 MDMin: 113 16:08:29 -3017.939748 0.0249 MDMin: 114 16:08:30 -3017.939713 0.0180 MDMin: 115 16:08:31 -3017.939682 0.0164 MDMin: 116 16:08:32 -3017.939631 0.0213 MDMin: 117 16:08:33 -3017.939609 0.0231 MDMin: 118 16:08:34 -3017.939578 0.0176 MDMin: 119 16:08:34 -3017.939556 0.0146 MDMin: 120 16:08:35 -3017.939522 0.0177 MDMin: 121 16:08:35 -3017.939498 0.0212 MDMin: 122 16:08:36 -3017.939475 0.0189 MDMin: 123 16:08:37 -3017.939456 0.0143 MDMin: 124 16:08:37 -3017.939433 0.0154 MDMin: 125 16:08:38 -3017.939414 0.0187 MDMin: 126 16:08:39 -3017.939395 0.0193 MDMin: 127 16:08:40 -3017.939383 0.0148 MDMin: 128 16:08:42 -3017.939365 0.0142 MDMin: 129 16:08:43 -3017.939354 0.0166 MDMin: 130 16:08:44 -3017.939337 0.0185 MDMin: 131 16:08:45 -3017.939333 0.0156 MDMin: 132 16:08:46 -3017.939318 0.0139 MDMin: 133 16:08:47 -3017.939315 0.0150 MDMin: 134 16:08:48 -3017.939303 0.0193 MDMin: 135 16:08:48 -3017.939300 0.0166 MDMin: 136 16:08:50 -3017.939296 0.0122 MDMin: 137 16:08:51 -3017.939289 0.0853 MDMin: 138 16:08:52 -3017.939289 1.5363 MDMin: 139 16:08:53 -3017.939290 0.5740 MDMin: 140 16:08:54 -3017.939288 0.5391 MDMin: 141 16:08:55 -3017.939299 1.6020 MDMin: 142 16:08:56 -3017.941186 0.7682 MDMin: 143 16:08:57 -3017.969997 0.7844 MDMin: 144 16:08:58 -3017.935283 0.6911 MDMin: 145 16:08:59 -3017.937267 0.3915 MDMin: 146 16:09:00 -3017.933822 0.1145 MDMin: 147 16:09:01 -3017.935264 0.0963 MDMin: 148 16:09:02 -3017.938885 0.6823 MDMin: 149 16:09:03 -3017.941559 0.3082 MDMin: 150 16:09:04 -3017.941619 0.6577 MDMin: 151 16:09:05 -3017.941690 0.7653 MDMin: 152 16:09:06 -3017.941725 0.1283 MDMin: 153 16:09:08 -3017.941747 0.2220 MDMin: 154 16:09:09 -3017.941772 1.0479 MDMin: 155 16:09:10 -3017.941777 0.5375 MDMin: 156 16:09:11 -3017.941779 0.7561 MDMin: 157 16:09:12 -3017.931947 0.1468 MDMin: 158 16:09:13 -3017.934178 0.1263 MDMin: 159 16:09:14 -3017.937512 0.0725 MDMin: 160 16:09:14 -3017.938960 0.0517 MDMin: 161 16:09:15 -3017.939334 0.0604 MDMin: 162 16:09:16 -3017.939441 0.0205 MDMin: 163 16:09:17 -3017.939514 0.0217 MDMin: 164 16:09:18 -3017.939554 0.0376 MDMin: 165 16:09:18 -3017.939561 0.0370 MDMin: 166 16:09:19 -3017.939561 0.0154 MDMin: 167 16:09:20 -3017.939556 0.0151 MDMin: 168 16:09:21 -3017.939542 0.0236 MDMin: 169 16:09:23 -3017.939527 0.0283 MDMin: 170 16:09:24 -3017.939517 0.0151 MDMin: 171 16:09:25 -3017.939501 0.0151 MDMin: 172 16:09:26 -3017.939478 0.0281 MDMin: 173 16:09:27 -3017.939459 0.0451 MDMin: 174 16:09:29 -3017.939452 0.0151 MDMin: 175 16:09:30 -3017.939437 0.0151 MDMin: 176 16:09:31 -3017.939415 0.0151 MDMin: 177 16:09:32 -3017.939393 0.0407 MDMin: 178 16:09:33 -3017.939386 0.0205 MDMin: 179 16:09:34 -3017.939382 0.0150 MDMin: 180 16:09:35 -3017.939372 0.0150 MDMin: 181 16:09:35 -3017.939359 0.0149 MDMin: 182 16:09:36 -3017.939348 0.0334 MDMin: 183 16:09:38 -3017.939345 0.0232 MDMin: 184 16:09:39 -3017.939352 0.0552 MDMin: 185 16:09:40 -3017.939579 1.0013 MDMin: 186 16:09:41 -3017.939573 0.7560 MDMin: 187 16:09:42 -3017.939566 0.2468 MDMin: 188 16:09:43 -3017.939559 0.3666 MDMin: 189 16:09:44 -3017.939547 2.0427 MDMin: 190 16:09:44 -3017.934547 0.5617 MDMin: 191 16:09:45 -3017.939531 0.4275 MDMin: 192 16:09:45 -3017.939503 0.7359 MDMin: 193 16:09:46 -3017.932614 0.1706 MDMin: 194 16:09:47 -3017.935726 0.1439 MDMin: 195 16:09:48 -3017.939433 0.0755 MDMin: 196 16:09:49 -3017.939408 0.0379 MDMin: 197 16:09:49 -3017.939393 0.0296 MDMin: 198 16:09:51 -3017.939378 0.0208 MDMin: 199 16:09:52 -3017.939367 0.0265 MDMin: 200 16:09:53 -3017.939358 0.0212 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3017.935337 Iterations: 15 Function evaluations: 30 Formation Energy: 1.524903214987262 Migration Energy: 0.8285965690711237 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8279792218006605, 1.5276654833528482] [6, 0.8280644148615011, 1.5257849722784158] [7, 0.8285965690711237, 1.524903214987262] [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: [0.8279792218006605, 0.8280644148615011] Fitting Results: (array([ 0.82818144, -0.02527706]), 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: [0.8280644148615011, 0.8285965690711237] Fitting Results: (array([ 0.82950165, -0.31044284]), 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: [0.8279792218006605, 0.8280644148615011, 0.8285965690711237] Fitting Results: (array([ 0.82877329, -0.10805042]), array([6.76038709e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5276654833528482, 1.5257849722784158] Fitting Results: (array([1.52320185, 0.55795384]), 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: [1.5257849722784158, 1.524903214987262] Fitting Results: (array([1.52340353, 0.51439082]), 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: [1.5276654833528482, 1.5257849722784158, 1.524903214987262] Fitting Results: (array([1.52329227, 0.54530906]), array([1.57765704e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8295016502465448, 0.0007283641384654427] Vacancy Formation Energy: [1.5234035332952212, 0.00011126769028191319] 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" 0.8295016502465448 "source-unit" "eV" "source-std-uncert-value" 0.0007283641384654427 } "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" 2.500162164820359 "source-unit" "angstrom" } "host-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747718681369 "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" 1.5234035332952212 "source-unit" "eV" "source-std-uncert-value" 0.00011126769028191319 } "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" 2.500162164820359 "source-unit" "angstrom" } "host-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747718681369 "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" -8.81836156594446 "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" 2.500162164820359 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.500162164820359 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747718681369 "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" ] } } ]