Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: W EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 bcc [3.165199972689152] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:11:10 -2209.952281 1.7531 MDMin: 1 12:11:10 -2210.247381 0.8689 MDMin: 2 12:11:10 -2210.412670 0.7230 MDMin: 3 12:11:10 -2210.455995 0.2141 MDMin: 4 12:11:10 -2210.461928 0.4143 MDMin: 5 12:11:11 -2210.469098 0.2089 MDMin: 6 12:11:11 -2210.470803 0.4636 MDMin: 7 12:11:11 -2210.471416 0.2236 MDMin: 8 12:11:11 -2210.471626 0.1013 MDMin: 9 12:11:11 -2210.471780 0.0485 MDMin: 10 12:11:11 -2210.472022 0.1002 MDMin: 11 12:11:11 -2210.472186 0.1724 MDMin: 12 12:11:12 -2210.472266 0.1357 MDMin: 13 12:11:12 -2210.472322 0.0580 MDMin: 14 12:11:12 -2210.472375 0.0370 MDMin: 15 12:11:12 -2210.472459 0.0675 MDMin: 16 12:11:12 -2210.472517 0.1144 MDMin: 17 12:11:13 -2210.472548 0.0785 MDMin: 18 12:11:13 -2210.472571 0.0363 MDMin: 19 12:11:13 -2210.472597 0.0258 MDMin: 20 12:11:13 -2210.472633 0.0504 MDMin: 21 12:11:13 -2210.472658 0.0658 MDMin: 22 12:11:13 -2210.472674 0.0417 MDMin: 23 12:11:13 -2210.472687 0.0174 MDMin: 24 12:11:14 -2210.472705 0.0238 MDMin: 25 12:11:14 -2210.472726 0.0402 MDMin: 26 12:11:14 -2210.472739 0.0398 MDMin: 27 12:11:14 -2210.472748 0.0169 MDMin: 28 12:11:14 -2210.472758 0.0105 MDMin: 29 12:11:14 -2210.472775 0.0200 MDMin: 30 12:11:14 -2210.472790 0.0344 MDMin: 31 12:11:15 -2210.472799 0.0254 MDMin: 32 12:11:15 -2210.472807 0.0114 MDMin: 33 12:11:15 -2210.472817 0.0099 MDMin: 34 12:11:15 -2210.472832 0.0189 MDMin: 35 12:11:16 -2210.472845 0.0255 MDMin: 36 12:11:16 -2210.472855 0.0179 MDMin: 37 12:11:16 -2210.472863 0.0105 MDMin: 38 12:11:16 -2210.472879 0.0122 MDMin: 39 12:11:16 -2210.472898 0.0238 MDMin: 40 12:11:16 -2210.472913 0.0261 MDMin: 41 12:11:16 -2210.472925 0.0152 MDMin: 42 12:11:17 -2210.472938 0.0148 MDMin: 43 12:11:17 -2210.472962 0.0184 MDMin: 44 12:11:17 -2210.472987 0.0295 MDMin: 45 12:11:17 -2210.473008 0.0282 MDMin: 46 12:11:17 -2210.473027 0.0205 MDMin: 47 12:11:17 -2210.473053 0.0221 MDMin: 48 12:11:18 -2210.473090 0.0276 MDMin: 49 12:11:18 -2210.473126 0.0361 MDMin: 50 12:11:18 -2210.473159 0.0304 MDMin: 51 12:11:18 -2210.473192 0.0305 MDMin: 52 12:11:18 -2210.473240 0.0331 MDMin: 53 12:11:19 -2210.473299 0.0379 MDMin: 54 12:11:19 -2210.473355 0.0423 MDMin: 55 12:11:19 -2210.473408 0.0410 MDMin: 56 12:11:19 -2210.473468 0.0433 MDMin: 57 12:11:20 -2210.473550 0.0462 MDMin: 58 12:11:20 -2210.473641 0.0490 MDMin: 59 12:11:20 -2210.473727 0.0512 MDMin: 60 12:11:20 -2210.473811 0.0530 MDMin: 61 12:11:21 -2210.473914 0.0549 MDMin: 62 12:11:21 -2210.474045 0.0567 MDMin: 63 12:11:22 -2210.474178 0.0579 MDMin: 64 12:11:22 -2210.474301 0.0586 MDMin: 65 12:11:22 -2210.474431 0.0589 MDMin: 66 12:11:23 -2210.474594 0.0589 MDMin: 67 12:11:23 -2210.474780 0.0583 MDMin: 68 12:11:23 -2210.474956 0.0574 MDMin: 69 12:11:23 -2210.475122 0.0562 MDMin: 70 12:11:23 -2210.475309 0.0547 MDMin: 71 12:11:24 -2210.475537 0.0526 MDMin: 72 12:11:24 -2210.475768 0.0618 MDMin: 73 12:11:24 -2210.475980 0.0543 MDMin: 74 12:11:25 -2210.476189 0.0460 MDMin: 75 12:11:25 -2210.476434 0.0474 MDMin: 76 12:11:25 -2210.476707 0.0607 MDMin: 77 12:11:25 -2210.476963 0.0614 MDMin: 78 12:11:25 -2210.477195 0.0531 MDMin: 79 12:11:26 -2210.477439 0.0458 MDMin: 80 12:11:26 -2210.477722 0.0559 MDMin: 81 12:11:26 -2210.478005 0.0634 MDMin: 82 12:11:26 -2210.478257 0.0613 MDMin: 83 12:11:26 -2210.478493 0.0484 MDMin: 84 12:11:26 -2210.478755 0.0515 MDMin: 85 12:11:27 -2210.479039 0.0602 MDMin: 86 12:11:27 -2210.479299 0.0665 MDMin: 87 12:11:27 -2210.479528 0.0542 MDMin: 88 12:11:27 -2210.479755 0.0496 MDMin: 89 12:11:27 -2210.480010 0.0542 MDMin: 90 12:11:27 -2210.480262 0.0665 MDMin: 91 12:11:28 -2210.480480 0.0603 MDMin: 92 12:11:28 -2210.480676 0.0516 MDMin: 93 12:11:28 -2210.480885 0.0488 MDMin: 94 12:11:28 -2210.481108 0.0617 MDMin: 95 12:11:28 -2210.481308 0.0631 MDMin: 96 12:11:29 -2210.481479 0.0566 MDMin: 97 12:11:29 -2210.481642 0.0461 MDMin: 98 12:11:29 -2210.481822 0.0548 MDMin: 99 12:11:30 -2210.481996 0.0612 MDMin: 100 12:11:30 -2210.482142 0.0615 MDMin: 101 12:11:30 -2210.482270 0.0470 MDMin: 102 12:11:30 -2210.482403 0.0487 MDMin: 103 12:11:30 -2210.482543 0.0554 MDMin: 104 12:11:30 -2210.482665 0.0633 MDMin: 105 12:11:31 -2210.482710 0.0966 MDMin: 106 12:11:31 -2210.482644 0.0857 MDMin: 107 12:11:31 -2210.482563 0.0745 MDMin: 108 12:11:31 -2210.482485 0.0651 MDMin: 109 12:11:32 -2210.482419 0.0581 MDMin: 110 12:11:32 -2210.482356 0.0521 MDMin: 111 12:11:32 -2210.482283 0.0458 MDMin: 112 12:11:32 -2210.482204 0.0565 MDMin: 113 12:11:33 -2210.482136 0.0525 MDMin: 114 12:11:33 -2210.482078 0.0416 MDMin: 115 12:11:34 -2210.482015 0.0340 MDMin: 116 12:11:34 -2210.481941 0.0460 MDMin: 117 12:11:34 -2210.481871 0.0505 MDMin: 118 12:11:34 -2210.481814 0.0435 MDMin: 119 12:11:34 -2210.481761 0.0287 MDMin: 120 12:11:35 -2210.481695 0.0350 MDMin: 121 12:11:35 -2210.481624 0.0439 MDMin: 122 12:11:35 -2210.481565 0.0443 MDMin: 123 12:11:35 -2210.481517 0.0271 MDMin: 124 12:11:35 -2210.481463 0.0258 MDMin: 125 12:11:36 -2210.481395 0.0339 MDMin: 126 12:11:36 -2210.481334 0.0423 MDMin: 127 12:11:36 -2210.481287 0.0291 MDMin: 128 12:11:36 -2210.481243 0.0194 MDMin: 129 12:11:37 -2210.481181 0.0235 MDMin: 130 12:11:37 -2210.481116 0.0381 MDMin: 131 12:11:37 -2210.481067 0.0325 MDMin: 132 12:11:38 -2210.481030 0.0177 MDMin: 133 12:11:38 -2210.480981 0.0174 MDMin: 134 12:11:38 -2210.480914 0.0311 MDMin: 135 12:11:39 -2210.480862 0.0367 MDMin: 136 12:11:39 -2210.480825 0.0236 MDMin: 137 12:11:39 -2210.480792 0.0169 MDMin: 138 12:11:39 -2210.480729 0.0208 MDMin: 139 12:11:40 -2210.480666 0.0404 MDMin: 140 12:11:40 -2210.480626 0.0416 MDMin: 141 12:11:40 -2210.480595 0.0239 MDMin: 142 12:11:41 -2210.480564 0.0164 MDMin: 143 12:11:41 -2210.480509 0.0264 MDMin: 144 12:11:41 -2210.480456 0.0487 MDMin: 145 12:11:41 -2210.480419 0.0477 MDMin: 146 12:11:41 -2210.480391 0.0273 MDMin: 147 12:11:42 -2210.480363 0.0158 MDMin: 148 12:11:42 -2210.480321 0.0220 MDMin: 149 12:11:42 -2210.480276 0.0361 MDMin: 150 12:11:42 -2210.480241 0.0385 MDMin: 151 12:11:42 -2210.480214 0.0245 MDMin: 152 12:11:43 -2210.480188 0.0153 MDMin: 153 12:11:43 -2210.480149 0.0197 MDMin: 154 12:11:43 -2210.480107 0.0329 MDMin: 155 12:11:44 -2210.480074 0.0366 MDMin: 156 12:11:44 -2210.480048 0.0251 MDMin: 157 12:11:45 -2210.480024 0.0148 MDMin: 158 12:11:45 -2210.479990 0.0192 MDMin: 159 12:11:46 -2210.479951 0.0323 MDMin: 160 12:11:47 -2210.479920 0.0376 MDMin: 161 12:11:47 -2210.479895 0.0278 MDMin: 162 12:11:47 -2210.479873 0.0161 MDMin: 163 12:11:48 -2210.479843 0.0197 MDMin: 164 12:11:48 -2210.479807 0.0328 MDMin: 165 12:11:48 -2210.479779 0.0396 MDMin: 166 12:11:49 -2210.479756 0.0310 MDMin: 167 12:11:49 -2210.479736 0.0184 MDMin: 168 12:11:50 -2210.479709 0.0205 MDMin: 169 12:11:50 -2210.479677 0.0331 MDMin: 170 12:11:51 -2210.479650 0.0412 MDMin: 171 12:11:51 -2210.479629 0.0340 MDMin: 172 12:11:52 -2210.479610 0.0208 MDMin: 173 12:11:53 -2210.479587 0.0212 MDMin: 174 12:11:53 -2210.479559 0.0331 MDMin: 175 12:11:53 -2210.479534 0.0423 MDMin: 176 12:11:54 -2210.479514 0.0365 MDMin: 177 12:11:56 -2210.479497 0.0231 MDMin: 178 12:11:56 -2210.479476 0.0217 MDMin: 179 12:11:57 -2210.479451 0.0328 MDMin: 180 12:11:58 -2210.479428 0.0429 MDMin: 181 12:11:58 -2210.479409 0.0386 MDMin: 182 12:11:58 -2210.479394 0.0252 MDMin: 183 12:11:59 -2210.479376 0.0220 MDMin: 184 12:11:59 -2210.479353 0.0321 MDMin: 185 12:12:00 -2210.479332 0.0431 MDMin: 186 12:12:01 -2210.479315 0.0403 MDMin: 187 12:12:01 -2210.479301 0.0271 MDMin: 188 12:12:01 -2210.479285 0.0221 MDMin: 189 12:12:02 -2210.479265 0.0312 MDMin: 190 12:12:02 -2210.479246 0.0429 MDMin: 191 12:12:03 -2210.479230 0.0417 MDMin: 192 12:12:03 -2210.479217 0.0287 MDMin: 193 12:12:04 -2210.479203 0.0221 MDMin: 194 12:12:04 -2210.479185 0.0302 MDMin: 195 12:12:05 -2210.479168 0.0425 MDMin: 196 12:12:06 -2210.479153 0.0428 MDMin: 197 12:12:06 -2210.479141 0.0301 MDMin: 198 12:12:07 -2210.479130 0.0219 MDMin: 199 12:12:08 -2210.479114 0.0290 MDMin: 200 12:12:08 -2210.479098 0.0418 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.471845 Iterations: 14 Function evaluations: 28 Formation Energy: 3.5577989680541577 Migration Energy: 2.070372846866576 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:12:10 -3829.754000 1.7525 MDMin: 1 12:12:10 -3830.049094 0.8687 MDMin: 2 12:12:10 -3830.214535 0.7217 MDMin: 3 12:12:10 -3830.258313 0.2146 MDMin: 4 12:12:11 -3830.264229 0.4134 MDMin: 5 12:12:11 -3830.271621 0.2116 MDMin: 6 12:12:11 -3830.273400 0.4734 MDMin: 7 12:12:11 -3830.274053 0.2284 MDMin: 8 12:12:12 -3830.274289 0.1041 MDMin: 9 12:12:12 -3830.274466 0.0502 MDMin: 10 12:12:13 -3830.274753 0.1008 MDMin: 11 12:12:13 -3830.274960 0.1733 MDMin: 12 12:12:14 -3830.275067 0.1382 MDMin: 13 12:12:15 -3830.275143 0.0595 MDMin: 14 12:12:16 -3830.275219 0.0391 MDMin: 15 12:12:16 -3830.275340 0.0716 MDMin: 16 12:12:17 -3830.275427 0.1187 MDMin: 17 12:12:18 -3830.275476 0.0826 MDMin: 18 12:12:19 -3830.275513 0.0380 MDMin: 19 12:12:20 -3830.275557 0.0304 MDMin: 20 12:12:21 -3830.275616 0.0581 MDMin: 21 12:12:22 -3830.275658 0.0727 MDMin: 22 12:12:23 -3830.275685 0.0451 MDMin: 23 12:12:24 -3830.275707 0.0189 MDMin: 24 12:12:24 -3830.275742 0.0294 MDMin: 25 12:12:25 -3830.275778 0.0516 MDMin: 26 12:12:25 -3830.275800 0.0489 MDMin: 27 12:12:26 -3830.275816 0.0209 MDMin: 28 12:12:27 -3830.275833 0.0139 MDMin: 29 12:12:28 -3830.275863 0.0264 MDMin: 30 12:12:28 -3830.275887 0.0440 MDMin: 31 12:12:29 -3830.275903 0.0326 MDMin: 32 12:12:30 -3830.275916 0.0146 MDMin: 33 12:12:31 -3830.275933 0.0139 MDMin: 34 12:12:32 -3830.275956 0.0264 MDMin: 35 12:12:32 -3830.275975 0.0333 MDMin: 36 12:12:33 -3830.275989 0.0215 MDMin: 37 12:12:34 -3830.276001 0.0132 MDMin: 38 12:12:35 -3830.276023 0.0159 MDMin: 39 12:12:36 -3830.276048 0.0307 MDMin: 40 12:12:36 -3830.276066 0.0310 MDMin: 41 12:12:37 -3830.276080 0.0168 MDMin: 42 12:12:38 -3830.276096 0.0176 MDMin: 43 12:12:39 -3830.276125 0.0214 MDMin: 44 12:12:40 -3830.276152 0.0336 MDMin: 45 12:12:40 -3830.276173 0.0282 MDMin: 46 12:12:41 -3830.276191 0.0224 MDMin: 47 12:12:42 -3830.276219 0.0238 MDMin: 48 12:12:43 -3830.276257 0.0296 MDMin: 49 12:12:44 -3830.276291 0.0368 MDMin: 50 12:12:45 -3830.276318 0.0285 MDMin: 51 12:12:46 -3830.276346 0.0297 MDMin: 52 12:12:46 -3830.276392 0.0317 MDMin: 53 12:12:47 -3830.276446 0.0386 MDMin: 54 12:12:48 -3830.276492 0.0386 MDMin: 55 12:12:49 -3830.276532 0.0368 MDMin: 56 12:12:50 -3830.276581 0.0383 MDMin: 57 12:12:51 -3830.276654 0.0404 MDMin: 58 12:12:52 -3830.276729 0.0450 MDMin: 59 12:12:53 -3830.276793 0.0436 MDMin: 60 12:12:54 -3830.276855 0.0448 MDMin: 61 12:12:55 -3830.276941 0.0461 MDMin: 62 12:12:56 -3830.277051 0.0475 MDMin: 63 12:12:58 -3830.277153 0.0495 MDMin: 64 12:12:59 -3830.277244 0.0491 MDMin: 65 12:13:00 -3830.277342 0.0495 MDMin: 66 12:13:01 -3830.277480 0.0498 MDMin: 67 12:13:01 -3830.277631 0.0526 MDMin: 68 12:13:02 -3830.277766 0.0502 MDMin: 69 12:13:03 -3830.277891 0.0492 MDMin: 70 12:13:04 -3830.278044 0.0485 MDMin: 71 12:13:05 -3830.278239 0.0487 MDMin: 72 12:13:06 -3830.278428 0.0576 MDMin: 73 12:13:07 -3830.278596 0.0474 MDMin: 74 12:13:08 -3830.278764 0.0436 MDMin: 75 12:13:09 -3830.278981 0.0430 MDMin: 76 12:13:09 -3830.279224 0.0578 MDMin: 77 12:13:10 -3830.279440 0.0580 MDMin: 78 12:13:10 -3830.279635 0.0443 MDMin: 79 12:13:11 -3830.279853 0.0400 MDMin: 80 12:13:12 -3830.280123 0.0525 MDMin: 81 12:13:12 -3830.280386 0.0627 MDMin: 82 12:13:13 -3830.280614 0.0554 MDMin: 83 12:13:15 -3830.280831 0.0420 MDMin: 84 12:13:16 -3830.281092 0.0468 MDMin: 85 12:13:16 -3830.281380 0.0604 MDMin: 86 12:13:17 -3830.281636 0.0639 MDMin: 87 12:13:18 -3830.281858 0.0494 MDMin: 88 12:13:19 -3830.282091 0.0440 MDMin: 89 12:13:20 -3830.282369 0.0537 MDMin: 90 12:13:20 -3830.282638 0.0661 MDMin: 91 12:13:21 -3830.282867 0.0587 MDMin: 92 12:13:22 -3830.283075 0.0460 MDMin: 93 12:13:22 -3830.283312 0.0471 MDMin: 94 12:13:23 -3830.283572 0.0619 MDMin: 95 12:13:24 -3830.283799 0.0645 MDMin: 96 12:13:25 -3830.283990 0.0527 MDMin: 97 12:13:26 -3830.284182 0.0436 MDMin: 98 12:13:27 -3830.284404 0.0541 MDMin: 99 12:13:28 -3830.284618 0.0643 MDMin: 100 12:13:28 -3830.284795 0.0605 MDMin: 101 12:13:29 -3830.284950 0.0447 MDMin: 102 12:13:30 -3830.285122 0.0470 MDMin: 103 12:13:30 -3830.285236 0.1178 MDMin: 104 12:13:31 -3830.285166 0.1037 MDMin: 105 12:13:32 -3830.285101 0.0929 MDMin: 106 12:13:32 -3830.285039 0.0835 MDMin: 107 12:13:33 -3830.284969 0.0739 MDMin: 108 12:13:34 -3830.284894 0.0646 MDMin: 109 12:13:35 -3830.284826 0.0571 MDMin: 110 12:13:35 -3830.284766 0.0512 MDMin: 111 12:13:36 -3830.284703 0.0457 MDMin: 112 12:13:37 -3830.284632 0.0484 MDMin: 113 12:13:37 -3830.284562 0.0533 MDMin: 114 12:13:38 -3830.284503 0.0479 MDMin: 115 12:13:38 -3830.284447 0.0352 MDMin: 116 12:13:39 -3830.284383 0.0387 MDMin: 117 12:13:40 -3830.284314 0.0472 MDMin: 118 12:13:40 -3830.284253 0.0477 MDMin: 119 12:13:41 -3830.284202 0.0346 MDMin: 120 12:13:41 -3830.284147 0.0306 MDMin: 121 12:13:42 -3830.284081 0.0385 MDMin: 122 12:13:43 -3830.284019 0.0456 MDMin: 123 12:13:44 -3830.283969 0.0368 MDMin: 124 12:13:44 -3830.283922 0.0258 MDMin: 125 12:13:45 -3830.283863 0.0299 MDMin: 126 12:13:45 -3830.283800 0.0413 MDMin: 127 12:13:46 -3830.283749 0.0399 MDMin: 128 12:13:47 -3830.283707 0.0258 MDMin: 129 12:13:47 -3830.283659 0.0235 MDMin: 130 12:13:48 -3830.283597 0.0352 MDMin: 131 12:13:48 -3830.283543 0.0433 MDMin: 132 12:13:49 -3830.283501 0.0322 MDMin: 133 12:13:50 -3830.283464 0.0198 MDMin: 134 12:13:50 -3830.283409 0.0280 MDMin: 135 12:13:51 -3830.283351 0.0453 MDMin: 136 12:13:51 -3830.283308 0.0461 MDMin: 137 12:13:52 -3830.283276 0.0271 MDMin: 138 12:13:53 -3830.283238 0.0235 MDMin: 139 12:13:54 -3830.283181 0.0433 MDMin: 140 12:13:54 -3830.283133 0.0632 MDMin: 141 12:13:55 -3830.283099 0.0522 MDMin: 142 12:13:55 -3830.283069 0.0298 MDMin: 143 12:13:56 -3830.283037 0.0220 MDMin: 144 12:13:57 -3830.282988 0.0359 MDMin: 145 12:13:59 -3830.282944 0.0520 MDMin: 146 12:13:59 -3830.282911 0.0459 MDMin: 147 12:14:00 -3830.282883 0.0263 MDMin: 148 12:14:01 -3830.282856 0.0157 MDMin: 149 12:14:01 -3830.282811 0.0256 MDMin: 150 12:14:02 -3830.282767 0.0419 MDMin: 151 12:14:02 -3830.282735 0.0412 MDMin: 152 12:14:03 -3830.282710 0.0236 MDMin: 153 12:14:04 -3830.282685 0.0150 MDMin: 154 12:14:05 -3830.282645 0.0209 MDMin: 155 12:14:06 -3830.282604 0.0354 MDMin: 156 12:14:06 -3830.282573 0.0375 MDMin: 157 12:14:07 -3830.282549 0.0232 MDMin: 158 12:14:08 -3830.282526 0.0145 MDMin: 159 12:14:09 -3830.282491 0.0195 MDMin: 160 12:14:10 -3830.282452 0.0334 MDMin: 161 12:14:11 -3830.282423 0.0371 MDMin: 162 12:14:11 -3830.282401 0.0252 MDMin: 163 12:14:11 -3830.282380 0.0144 MDMin: 164 12:14:12 -3830.282349 0.0195 MDMin: 165 12:14:12 -3830.282314 0.0330 MDMin: 166 12:14:13 -3830.282287 0.0382 MDMin: 167 12:14:14 -3830.282265 0.0279 MDMin: 168 12:14:15 -3830.282246 0.0160 MDMin: 169 12:14:15 -3830.282219 0.0198 MDMin: 170 12:14:16 -3830.282188 0.0332 MDMin: 171 12:14:17 -3830.282162 0.0397 MDMin: 172 12:14:18 -3830.282142 0.0305 MDMin: 173 12:14:19 -3830.282125 0.0177 MDMin: 174 12:14:20 -3830.282101 0.0202 MDMin: 175 12:14:21 -3830.282073 0.0331 MDMin: 176 12:14:21 -3830.282049 0.0408 MDMin: 177 12:14:21 -3830.282031 0.0328 MDMin: 178 12:14:21 -3830.282015 0.0194 MDMin: 179 12:14:22 -3830.281994 0.0205 MDMin: 180 12:14:24 -3830.281969 0.0328 MDMin: 181 12:14:25 -3830.281947 0.0414 MDMin: 182 12:14:25 -3830.281930 0.0345 MDMin: 183 12:14:26 -3830.281915 0.0210 MDMin: 184 12:14:27 -3830.281897 0.0206 MDMin: 185 12:14:28 -3830.281874 0.0321 MDMin: 186 12:14:29 -3830.281855 0.0415 MDMin: 187 12:14:29 -3830.281839 0.0360 MDMin: 188 12:14:30 -3830.281825 0.0225 MDMin: 189 12:14:30 -3830.281810 0.0205 MDMin: 190 12:14:31 -3830.281789 0.0311 MDMin: 191 12:14:32 -3830.281771 0.0412 MDMin: 192 12:14:32 -3830.281757 0.0372 MDMin: 193 12:14:34 -3830.281745 0.0238 MDMin: 194 12:14:35 -3830.281731 0.0203 MDMin: 195 12:14:36 -3830.281713 0.0299 MDMin: 196 12:14:37 -3830.281697 0.0407 MDMin: 197 12:14:37 -3830.281683 0.0381 MDMin: 198 12:14:38 -3830.281672 0.0249 MDMin: 199 12:14:39 -3830.281660 0.0199 MDMin: 200 12:14:39 -3830.281645 0.0286 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.277181 Iterations: 14 Function evaluations: 28 Formation Energy: 3.557369321020815 Migration Energy: 2.0654800761053593 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:14:42 -6090.354254 1.7523 MDMin: 1 12:14:42 -6090.649376 0.8691 MDMin: 2 12:14:43 -6090.814960 0.7213 MDMin: 3 12:14:44 -6090.858802 0.2147 MDMin: 4 12:14:45 -6090.864835 0.4132 MDMin: 5 12:14:45 -6090.872206 0.2118 MDMin: 6 12:14:46 -6090.874010 0.4738 MDMin: 7 12:14:46 -6090.874665 0.2297 MDMin: 8 12:14:47 -6090.874905 0.1047 MDMin: 9 12:14:48 -6090.875086 0.0504 MDMin: 10 12:14:48 -6090.875377 0.1002 MDMin: 11 12:14:49 -6090.875591 0.1714 MDMin: 12 12:14:50 -6090.875702 0.1369 MDMin: 13 12:14:51 -6090.875782 0.0591 MDMin: 14 12:14:52 -6090.875864 0.0399 MDMin: 15 12:14:53 -6090.875993 0.0731 MDMin: 16 12:14:54 -6090.876088 0.1190 MDMin: 17 12:14:55 -6090.876143 0.0832 MDMin: 18 12:14:56 -6090.876186 0.0381 MDMin: 19 12:14:57 -6090.876238 0.0332 MDMin: 20 12:14:58 -6090.876307 0.0626 MDMin: 21 12:14:58 -6090.876355 0.0761 MDMin: 22 12:14:59 -6090.876387 0.0463 MDMin: 23 12:15:00 -6090.876414 0.0195 MDMin: 24 12:15:00 -6090.876459 0.0327 MDMin: 25 12:15:01 -6090.876505 0.0591 MDMin: 26 12:15:02 -6090.876533 0.0552 MDMin: 27 12:15:03 -6090.876553 0.0237 MDMin: 28 12:15:03 -6090.876575 0.0159 MDMin: 29 12:15:04 -6090.876613 0.0305 MDMin: 30 12:15:05 -6090.876644 0.0509 MDMin: 31 12:15:05 -6090.876664 0.0384 MDMin: 32 12:15:06 -6090.876680 0.0171 MDMin: 33 12:15:06 -6090.876702 0.0166 MDMin: 34 12:15:07 -6090.876733 0.0315 MDMin: 35 12:15:07 -6090.876757 0.0397 MDMin: 36 12:15:08 -6090.876774 0.0256 MDMin: 37 12:15:09 -6090.876789 0.0142 MDMin: 38 12:15:09 -6090.876817 0.0190 MDMin: 39 12:15:10 -6090.876847 0.0364 MDMin: 40 12:15:11 -6090.876869 0.0363 MDMin: 41 12:15:11 -6090.876885 0.0183 MDMin: 42 12:15:12 -6090.876905 0.0192 MDMin: 43 12:15:12 -6090.876940 0.0247 MDMin: 44 12:15:13 -6090.876971 0.0384 MDMin: 45 12:15:13 -6090.876994 0.0309 MDMin: 46 12:15:14 -6090.877014 0.0241 MDMin: 47 12:15:15 -6090.877045 0.0255 MDMin: 48 12:15:15 -6090.877088 0.0328 MDMin: 49 12:15:16 -6090.877123 0.0396 MDMin: 50 12:15:17 -6090.877151 0.0299 MDMin: 51 12:15:18 -6090.877179 0.0309 MDMin: 52 12:15:19 -6090.877228 0.0327 MDMin: 53 12:15:19 -6090.877282 0.0407 MDMin: 54 12:15:20 -6090.877326 0.0388 MDMin: 55 12:15:21 -6090.877362 0.0366 MDMin: 56 12:15:22 -6090.877408 0.0378 MDMin: 57 12:15:23 -6090.877480 0.0393 MDMin: 58 12:15:23 -6090.877548 0.0446 MDMin: 59 12:15:24 -6090.877603 0.0414 MDMin: 60 12:15:25 -6090.877654 0.0421 MDMin: 61 12:15:25 -6090.877733 0.0429 MDMin: 62 12:15:26 -6090.877831 0.0436 MDMin: 63 12:15:27 -6090.877916 0.0472 MDMin: 64 12:15:27 -6090.877987 0.0443 MDMin: 65 12:15:28 -6090.878066 0.0444 MDMin: 66 12:15:28 -6090.878186 0.0444 MDMin: 67 12:15:29 -6090.878311 0.0503 MDMin: 68 12:15:30 -6090.878417 0.0453 MDMin: 69 12:15:30 -6090.878511 0.0434 MDMin: 70 12:15:30 -6090.878635 0.0428 MDMin: 71 12:15:31 -6090.878798 0.0452 MDMin: 72 12:15:31 -6090.878947 0.0535 MDMin: 73 12:15:32 -6090.879074 0.0408 MDMin: 74 12:15:33 -6090.879201 0.0390 MDMin: 75 12:15:34 -6090.879381 0.0377 MDMin: 76 12:15:35 -6090.879580 0.0539 MDMin: 77 12:15:36 -6090.879749 0.0533 MDMin: 78 12:15:36 -6090.879897 0.0364 MDMin: 79 12:15:37 -6090.880072 0.0333 MDMin: 80 12:15:38 -6090.880300 0.0476 MDMin: 81 12:15:38 -6090.880518 0.0591 MDMin: 82 12:15:39 -6090.880700 0.0492 MDMin: 83 12:15:39 -6090.880874 0.0347 MDMin: 84 12:15:40 -6090.881099 0.0408 MDMin: 85 12:15:41 -6090.881353 0.0571 MDMin: 86 12:15:42 -6090.881573 0.0597 MDMin: 87 12:15:42 -6090.881760 0.0433 MDMin: 88 12:15:43 -6090.881963 0.0374 MDMin: 89 12:15:44 -6090.882221 0.0496 MDMin: 90 12:15:44 -6090.882471 0.0631 MDMin: 91 12:15:45 -6090.882679 0.0551 MDMin: 92 12:15:46 -6090.882868 0.0399 MDMin: 93 12:15:47 -6090.883097 0.0426 MDMin: 94 12:15:48 -6090.883357 0.0591 MDMin: 95 12:15:49 -6090.883582 0.0630 MDMin: 96 12:15:50 -6090.883769 0.0484 MDMin: 97 12:15:50 -6090.883961 0.0392 MDMin: 98 12:15:51 -6090.884198 0.0508 MDMin: 99 12:15:52 -6090.884430 0.0639 MDMin: 100 12:15:53 -6090.884619 0.0588 MDMin: 101 12:15:54 -6090.884785 0.0415 MDMin: 102 12:15:54 -6090.884978 0.0436 MDMin: 103 12:15:55 -6090.885195 0.0580 MDMin: 104 12:15:56 -6090.885381 0.0647 MDMin: 105 12:15:57 -6090.885533 0.0492 MDMin: 106 12:15:58 -6090.885486 0.1218 MDMin: 107 12:15:59 -6090.885418 0.1062 MDMin: 108 12:15:59 -6090.885343 0.0923 MDMin: 109 12:16:00 -6090.885285 0.0826 MDMin: 110 12:16:00 -6090.885236 0.0754 MDMin: 111 12:16:01 -6090.885175 0.0670 MDMin: 112 12:16:02 -6090.885096 0.0589 MDMin: 113 12:16:02 -6090.885030 0.0668 MDMin: 114 12:16:03 -6090.884980 0.0464 MDMin: 115 12:16:04 -6090.884932 0.0412 MDMin: 116 12:16:04 -6090.884859 0.0422 MDMin: 117 12:16:05 -6090.884785 0.0624 MDMin: 118 12:16:05 -6090.884731 0.0573 MDMin: 119 12:16:06 -6090.884688 0.0277 MDMin: 120 12:16:06 -6090.884631 0.0297 MDMin: 121 12:16:07 -6090.884555 0.0491 MDMin: 122 12:16:08 -6090.884495 0.0610 MDMin: 123 12:16:08 -6090.884452 0.0360 MDMin: 124 12:16:09 -6090.884411 0.0209 MDMin: 125 12:16:09 -6090.884340 0.0325 MDMin: 126 12:16:10 -6090.884269 0.0599 MDMin: 127 12:16:10 -6090.884222 0.0513 MDMin: 128 12:16:11 -6090.884186 0.0241 MDMin: 129 12:16:11 -6090.884138 0.0221 MDMin: 130 12:16:12 -6090.884066 0.0454 MDMin: 131 12:16:13 -6090.884011 0.0602 MDMin: 132 12:16:13 -6090.883973 0.0400 MDMin: 133 12:16:13 -6090.883940 0.0187 MDMin: 134 12:16:14 -6090.883880 0.0325 MDMin: 135 12:16:15 -6090.883816 0.0637 MDMin: 136 12:16:15 -6090.883774 0.0702 MDMin: 137 12:16:16 -6090.883742 0.0403 MDMin: 138 12:16:17 -6090.883711 0.0238 MDMin: 139 12:16:18 -6090.883651 0.0491 MDMin: 140 12:16:18 -6090.883596 0.0933 MDMin: 141 12:16:19 -6090.883560 0.0905 MDMin: 142 12:16:20 -6090.883531 0.0516 MDMin: 143 12:16:21 -6090.883502 0.0296 MDMin: 144 12:16:22 -6090.883460 0.0410 MDMin: 145 12:16:22 -6090.883413 0.0666 MDMin: 146 12:16:23 -6090.883378 0.0696 MDMin: 147 12:16:23 -6090.883351 0.0416 MDMin: 148 12:16:24 -6090.883324 0.0238 MDMin: 149 12:16:24 -6090.883284 0.0332 MDMin: 150 12:16:25 -6090.883242 0.0538 MDMin: 151 12:16:26 -6090.883209 0.0561 MDMin: 152 12:16:27 -6090.883184 0.0337 MDMin: 153 12:16:27 -6090.883159 0.0193 MDMin: 154 12:16:28 -6090.883122 0.0273 MDMin: 155 12:16:28 -6090.883082 0.0446 MDMin: 156 12:16:29 -6090.883052 0.0472 MDMin: 157 12:16:29 -6090.883029 0.0295 MDMin: 158 12:16:30 -6090.883006 0.0169 MDMin: 159 12:16:30 -6090.882972 0.0236 MDMin: 160 12:16:31 -6090.882935 0.0392 MDMin: 161 12:16:31 -6090.882907 0.0428 MDMin: 162 12:16:32 -6090.882885 0.0283 MDMin: 163 12:16:32 -6090.882864 0.0162 MDMin: 164 12:16:33 -6090.882833 0.0219 MDMin: 165 12:16:33 -6090.882799 0.0365 MDMin: 166 12:16:34 -6090.882773 0.0413 MDMin: 167 12:16:34 -6090.882752 0.0292 MDMin: 168 12:16:35 -6090.882733 0.0167 MDMin: 169 12:16:35 -6090.882706 0.0212 MDMin: 170 12:16:35 -6090.882675 0.0353 MDMin: 171 12:16:36 -6090.882650 0.0415 MDMin: 172 12:16:36 -6090.882631 0.0309 MDMin: 173 12:16:37 -6090.882613 0.0178 MDMin: 174 12:16:38 -6090.882589 0.0211 MDMin: 175 12:16:39 -6090.882561 0.0349 MDMin: 176 12:16:39 -6090.882538 0.0423 MDMin: 177 12:16:40 -6090.882520 0.0330 MDMin: 178 12:16:41 -6090.882504 0.0192 MDMin: 179 12:16:42 -6090.882484 0.0212 MDMin: 180 12:16:42 -6090.882458 0.0345 MDMin: 181 12:16:43 -6090.882437 0.0430 MDMin: 182 12:16:44 -6090.882420 0.0350 MDMin: 183 12:16:44 -6090.882406 0.0207 MDMin: 184 12:16:45 -6090.882387 0.0213 MDMin: 185 12:16:45 -6090.882365 0.0339 MDMin: 186 12:16:46 -6090.882345 0.0434 MDMin: 187 12:16:46 -6090.882330 0.0368 MDMin: 188 12:16:47 -6090.882317 0.0224 MDMin: 189 12:16:47 -6090.882301 0.0213 MDMin: 190 12:16:48 -6090.882281 0.0331 MDMin: 191 12:16:48 -6090.882263 0.0434 MDMin: 192 12:16:49 -6090.882249 0.0383 MDMin: 193 12:16:50 -6090.882237 0.0239 MDMin: 194 12:16:50 -6090.882223 0.0212 MDMin: 195 12:16:51 -6090.882205 0.0320 MDMin: 196 12:16:51 -6090.882189 0.0432 MDMin: 197 12:16:52 -6090.882176 0.0396 MDMin: 198 12:16:53 -6090.882165 0.0254 MDMin: 199 12:16:53 -6090.882153 0.0209 MDMin: 200 12:16:54 -6090.882138 0.0308 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6090.877932 Iterations: 14 Function evaluations: 28 Formation Energy: 3.557239296491389 Migration Energy: 2.064876327033744 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 2.070372846866576, 3.5577989680541577] [6, 2.0654800761053593, 3.557369321020815] [7, 2.064876327033744, 3.557239296491389] [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: [2.070372846866576, 2.0654800761053593] Fitting Results: (array([2.05875924, 1.45170121]), 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: [2.0654800761053593, 2.064876327033744] Fitting Results: (array([2.06384948, 0.35220914]), 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: [2.070372846866576, 2.0654800761053593, 2.064876327033744] Fitting Results: (array([2.06104118, 1.13255826]), array([1.00498816e-06]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.5577989680541577, 3.557369321020815] Fitting Results: (array([3.55677915, 0.12747769]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.557369321020815, 3.557239296491389] Fitting Results: (array([3.55701815, 0.07585242]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.5577989680541577, 3.557369321020815, 3.557239296491389] Fitting Results: (array([3.55688629, 0.11249273]), array([2.21565142e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [2.063849478219028, 0.002808298359243011] Vacancy Formation Energy: [3.5570181524098445, 0.00013186012731836172] 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" 2.063849478219028 "source-unit" "eV" "source-std-uncert-value" 0.002808298359243011 } "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" 3.165199972689152 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.5570181524098445 "source-unit" "eV" "source-std-uncert-value" 0.00013186012731836172 } "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" 3.165199972689152 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800000138955028 "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" 3.165199972689152 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165199972689152 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } ] Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74