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 model_W_PF_cubicsplines__MO_195478838873_001 bcc [3.16519996524] 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 22:51:09 -2209.952183 1.7534 MDMin: 1 22:51:09 -2210.247330 0.8689 MDMin: 2 22:51:09 -2210.412669 0.7232 MDMin: 3 22:51:09 -2210.455993 0.2141 MDMin: 4 22:51:09 -2210.461929 0.4145 MDMin: 5 22:51:10 -2210.469099 0.2089 MDMin: 6 22:51:10 -2210.470804 0.4636 MDMin: 7 22:51:10 -2210.471417 0.2235 MDMin: 8 22:51:10 -2210.471628 0.1013 MDMin: 9 22:51:10 -2210.471781 0.0485 MDMin: 10 22:51:10 -2210.472023 0.1003 MDMin: 11 22:51:11 -2210.472188 0.1725 MDMin: 12 22:51:11 -2210.472267 0.1357 MDMin: 13 22:51:11 -2210.472323 0.0580 MDMin: 14 22:51:11 -2210.472376 0.0370 MDMin: 15 22:51:12 -2210.472460 0.0675 MDMin: 16 22:51:12 -2210.472518 0.1145 MDMin: 17 22:51:12 -2210.472549 0.0786 MDMin: 18 22:51:12 -2210.472572 0.0363 MDMin: 19 22:51:12 -2210.472598 0.0258 MDMin: 20 22:51:12 -2210.472634 0.0504 MDMin: 21 22:51:12 -2210.472660 0.0658 MDMin: 22 22:51:13 -2210.472675 0.0417 MDMin: 23 22:51:13 -2210.472688 0.0174 MDMin: 24 22:51:13 -2210.472707 0.0238 MDMin: 25 22:51:13 -2210.472727 0.0402 MDMin: 26 22:51:13 -2210.472740 0.0398 MDMin: 27 22:51:14 -2210.472749 0.0169 MDMin: 28 22:51:14 -2210.472759 0.0105 MDMin: 29 22:51:14 -2210.472776 0.0200 MDMin: 30 22:51:14 -2210.472791 0.0344 MDMin: 31 22:51:14 -2210.472800 0.0254 MDMin: 32 22:51:15 -2210.472808 0.0114 MDMin: 33 22:51:15 -2210.472818 0.0099 MDMin: 34 22:51:15 -2210.472834 0.0189 MDMin: 35 22:51:15 -2210.472847 0.0256 MDMin: 36 22:51:15 -2210.472856 0.0179 MDMin: 37 22:51:16 -2210.472865 0.0105 MDMin: 38 22:51:16 -2210.472880 0.0122 MDMin: 39 22:51:16 -2210.472899 0.0238 MDMin: 40 22:51:16 -2210.472914 0.0261 MDMin: 41 22:51:16 -2210.472926 0.0152 MDMin: 42 22:51:16 -2210.472940 0.0148 MDMin: 43 22:51:16 -2210.472963 0.0184 MDMin: 44 22:51:17 -2210.472988 0.0295 MDMin: 45 22:51:17 -2210.473009 0.0282 MDMin: 46 22:51:17 -2210.473028 0.0205 MDMin: 47 22:51:17 -2210.473054 0.0221 MDMin: 48 22:51:17 -2210.473091 0.0276 MDMin: 49 22:51:18 -2210.473128 0.0361 MDMin: 50 22:51:18 -2210.473161 0.0304 MDMin: 51 22:51:18 -2210.473194 0.0305 MDMin: 52 22:51:18 -2210.473241 0.0331 MDMin: 53 22:51:18 -2210.473300 0.0379 MDMin: 54 22:51:18 -2210.473357 0.0423 MDMin: 55 22:51:19 -2210.473409 0.0410 MDMin: 56 22:51:19 -2210.473469 0.0433 MDMin: 57 22:51:19 -2210.473551 0.0462 MDMin: 58 22:51:19 -2210.473642 0.0490 MDMin: 59 22:51:19 -2210.473728 0.0512 MDMin: 60 22:51:20 -2210.473812 0.0531 MDMin: 61 22:51:20 -2210.473916 0.0549 MDMin: 62 22:51:20 -2210.474046 0.0567 MDMin: 63 22:51:20 -2210.474179 0.0579 MDMin: 64 22:51:20 -2210.474303 0.0586 MDMin: 65 22:51:20 -2210.474432 0.0589 MDMin: 66 22:51:21 -2210.474595 0.0589 MDMin: 67 22:51:21 -2210.474781 0.0583 MDMin: 68 22:51:21 -2210.474957 0.0574 MDMin: 69 22:51:21 -2210.475124 0.0562 MDMin: 70 22:51:21 -2210.475310 0.0547 MDMin: 71 22:51:22 -2210.475538 0.0526 MDMin: 72 22:51:22 -2210.475770 0.0618 MDMin: 73 22:51:22 -2210.475982 0.0543 MDMin: 74 22:51:22 -2210.476190 0.0460 MDMin: 75 22:51:22 -2210.476435 0.0474 MDMin: 76 22:51:22 -2210.476709 0.0606 MDMin: 77 22:51:23 -2210.476964 0.0614 MDMin: 78 22:51:23 -2210.477196 0.0531 MDMin: 79 22:51:23 -2210.477440 0.0458 MDMin: 80 22:51:23 -2210.477723 0.0559 MDMin: 81 22:51:23 -2210.478007 0.0634 MDMin: 82 22:51:24 -2210.478258 0.0613 MDMin: 83 22:51:24 -2210.478494 0.0484 MDMin: 84 22:51:24 -2210.478756 0.0515 MDMin: 85 22:51:24 -2210.479040 0.0602 MDMin: 86 22:51:24 -2210.479300 0.0665 MDMin: 87 22:51:24 -2210.479529 0.0542 MDMin: 88 22:51:24 -2210.479756 0.0497 MDMin: 89 22:51:25 -2210.480011 0.0542 MDMin: 90 22:51:25 -2210.480263 0.0665 MDMin: 91 22:51:25 -2210.480481 0.0603 MDMin: 92 22:51:25 -2210.480677 0.0517 MDMin: 93 22:51:25 -2210.480886 0.0488 MDMin: 94 22:51:26 -2210.481109 0.0617 MDMin: 95 22:51:26 -2210.481309 0.0631 MDMin: 96 22:51:26 -2210.481479 0.0566 MDMin: 97 22:51:26 -2210.481643 0.0461 MDMin: 98 22:51:26 -2210.481822 0.0548 MDMin: 99 22:51:26 -2210.481996 0.0612 MDMin: 100 22:51:27 -2210.482142 0.0616 MDMin: 101 22:51:27 -2210.482270 0.0470 MDMin: 102 22:51:27 -2210.482403 0.0487 MDMin: 103 22:51:27 -2210.482543 0.0554 MDMin: 104 22:51:27 -2210.482666 0.0633 MDMin: 105 22:51:27 -2210.482713 0.0966 MDMin: 106 22:51:28 -2210.482647 0.0856 MDMin: 107 22:51:28 -2210.482567 0.0745 MDMin: 108 22:51:28 -2210.482489 0.0651 MDMin: 109 22:51:28 -2210.482422 0.0581 MDMin: 110 22:51:28 -2210.482360 0.0521 MDMin: 111 22:51:28 -2210.482286 0.0458 MDMin: 112 22:51:29 -2210.482207 0.0564 MDMin: 113 22:51:29 -2210.482139 0.0525 MDMin: 114 22:51:29 -2210.482081 0.0416 MDMin: 115 22:51:29 -2210.482019 0.0340 MDMin: 116 22:51:29 -2210.481944 0.0459 MDMin: 117 22:51:30 -2210.481874 0.0505 MDMin: 118 22:51:30 -2210.481817 0.0434 MDMin: 119 22:51:30 -2210.481764 0.0286 MDMin: 120 22:51:30 -2210.481698 0.0348 MDMin: 121 22:51:30 -2210.481627 0.0440 MDMin: 122 22:51:30 -2210.481569 0.0441 MDMin: 123 22:51:31 -2210.481521 0.0272 MDMin: 124 22:51:31 -2210.481467 0.0256 MDMin: 125 22:51:31 -2210.481398 0.0340 MDMin: 126 22:51:31 -2210.481337 0.0418 MDMin: 127 22:51:31 -2210.481290 0.0293 MDMin: 128 22:51:32 -2210.481247 0.0191 MDMin: 129 22:51:32 -2210.481185 0.0237 MDMin: 130 22:51:32 -2210.481119 0.0372 MDMin: 131 22:51:32 -2210.481071 0.0331 MDMin: 132 22:51:32 -2210.481034 0.0175 MDMin: 133 22:51:33 -2210.480985 0.0174 MDMin: 134 22:51:33 -2210.480918 0.0294 MDMin: 135 22:51:33 -2210.480865 0.0362 MDMin: 136 22:51:33 -2210.480829 0.0223 MDMin: 137 22:51:33 -2210.480795 0.0169 MDMin: 138 22:51:33 -2210.480734 0.0196 MDMin: 139 22:51:33 -2210.480671 0.0404 MDMin: 140 22:51:34 -2210.480631 0.0416 MDMin: 141 22:51:34 -2210.480600 0.0239 MDMin: 142 22:51:34 -2210.480570 0.0164 MDMin: 143 22:51:34 -2210.480515 0.0252 MDMin: 144 22:51:34 -2210.480463 0.0451 MDMin: 145 22:51:35 -2210.480427 0.0441 MDMin: 146 22:51:35 -2210.480399 0.0253 MDMin: 147 22:51:35 -2210.480370 0.0158 MDMin: 148 22:51:35 -2210.480328 0.0204 MDMin: 149 22:51:35 -2210.480283 0.0334 MDMin: 150 22:51:36 -2210.480248 0.0354 MDMin: 151 22:51:36 -2210.480221 0.0222 MDMin: 152 22:51:36 -2210.480195 0.0153 MDMin: 153 22:51:36 -2210.480156 0.0180 MDMin: 154 22:51:37 -2210.480113 0.0301 MDMin: 155 22:51:37 -2210.480080 0.0333 MDMin: 156 22:51:37 -2210.480055 0.0226 MDMin: 157 22:51:37 -2210.480031 0.0149 MDMin: 158 22:51:37 -2210.479996 0.0174 MDMin: 159 22:51:37 -2210.479957 0.0293 MDMin: 160 22:51:38 -2210.479926 0.0339 MDMin: 161 22:51:38 -2210.479901 0.0248 MDMin: 162 22:51:38 -2210.479880 0.0144 MDMin: 163 22:51:38 -2210.479849 0.0177 MDMin: 164 22:51:38 -2210.479813 0.0296 MDMin: 165 22:51:39 -2210.479784 0.0355 MDMin: 166 22:51:39 -2210.479761 0.0275 MDMin: 167 22:51:39 -2210.479741 0.0162 MDMin: 168 22:51:39 -2210.479715 0.0183 MDMin: 169 22:51:39 -2210.479682 0.0297 MDMin: 170 22:51:39 -2210.479655 0.0368 MDMin: 171 22:51:40 -2210.479634 0.0299 MDMin: 172 22:51:40 -2210.479615 0.0182 MDMin: 173 22:51:40 -2210.479592 0.0188 MDMin: 174 22:51:40 -2210.479563 0.0295 MDMin: 175 22:51:40 -2210.479538 0.0375 MDMin: 176 22:51:41 -2210.479519 0.0320 MDMin: 177 22:51:41 -2210.479501 0.0200 MDMin: 178 22:51:41 -2210.479481 0.0191 MDMin: 179 22:51:41 -2210.479455 0.0290 MDMin: 180 22:51:41 -2210.479432 0.0378 MDMin: 181 22:51:42 -2210.479414 0.0336 MDMin: 182 22:51:42 -2210.479398 0.0216 MDMin: 183 22:51:42 -2210.479380 0.0192 MDMin: 184 22:51:42 -2210.479357 0.0283 MDMin: 185 22:51:42 -2210.479336 0.0376 MDMin: 186 22:51:42 -2210.479319 0.0348 MDMin: 187 22:51:42 -2210.479305 0.0230 MDMin: 188 22:51:43 -2210.479289 0.0191 MDMin: 189 22:51:43 -2210.479269 0.0273 MDMin: 190 22:51:43 -2210.479250 0.0372 MDMin: 191 22:51:43 -2210.479234 0.0357 MDMin: 192 22:51:43 -2210.479221 0.0242 MDMin: 193 22:51:43 -2210.479207 0.0189 MDMin: 194 22:51:44 -2210.479189 0.0262 MDMin: 195 22:51:44 -2210.479172 0.0366 MDMin: 196 22:51:44 -2210.479157 0.0364 MDMin: 197 22:51:44 -2210.479145 0.0252 MDMin: 198 22:51:44 -2210.479133 0.0186 MDMin: 199 22:51:44 -2210.479118 0.0250 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.474411 Iterations: 14 Function evaluations: 28 Formation Energy: 3.55779849271 Migration Energy: 2.06780757075 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:49 -3829.753745 1.7534 MDMin: 1 22:51:50 -3830.048905 0.8690 MDMin: 2 22:51:50 -3830.214512 0.7219 MDMin: 3 22:51:50 -3830.258296 0.2146 MDMin: 4 22:51:51 -3830.264234 0.4136 MDMin: 5 22:51:51 -3830.271626 0.2115 MDMin: 6 22:51:51 -3830.273406 0.4733 MDMin: 7 22:51:51 -3830.274059 0.2281 MDMin: 8 22:51:52 -3830.274295 0.1041 MDMin: 9 22:51:52 -3830.274473 0.0501 MDMin: 10 22:51:52 -3830.274760 0.1008 MDMin: 11 22:51:52 -3830.274968 0.1734 MDMin: 12 22:51:53 -3830.275074 0.1382 MDMin: 13 22:51:53 -3830.275150 0.0595 MDMin: 14 22:51:53 -3830.275226 0.0391 MDMin: 15 22:51:53 -3830.275347 0.0716 MDMin: 16 22:51:53 -3830.275434 0.1188 MDMin: 17 22:51:54 -3830.275483 0.0827 MDMin: 18 22:51:54 -3830.275521 0.0380 MDMin: 19 22:51:54 -3830.275564 0.0304 MDMin: 20 22:51:54 -3830.275624 0.0581 MDMin: 21 22:51:55 -3830.275665 0.0728 MDMin: 22 22:51:55 -3830.275692 0.0452 MDMin: 23 22:51:55 -3830.275714 0.0189 MDMin: 24 22:51:55 -3830.275749 0.0294 MDMin: 25 22:51:55 -3830.275785 0.0516 MDMin: 26 22:51:56 -3830.275808 0.0490 MDMin: 27 22:51:56 -3830.275823 0.0209 MDMin: 28 22:51:56 -3830.275841 0.0139 MDMin: 29 22:51:56 -3830.275870 0.0265 MDMin: 30 22:51:57 -3830.275895 0.0441 MDMin: 31 22:51:57 -3830.275910 0.0326 MDMin: 32 22:51:57 -3830.275923 0.0146 MDMin: 33 22:51:57 -3830.275940 0.0139 MDMin: 34 22:51:58 -3830.275964 0.0264 MDMin: 35 22:51:58 -3830.275982 0.0333 MDMin: 36 22:51:58 -3830.275996 0.0216 MDMin: 37 22:51:58 -3830.276008 0.0132 MDMin: 38 22:51:59 -3830.276030 0.0160 MDMin: 39 22:51:59 -3830.276055 0.0307 MDMin: 40 22:51:59 -3830.276073 0.0311 MDMin: 41 22:51:59 -3830.276087 0.0168 MDMin: 42 22:51:59 -3830.276104 0.0176 MDMin: 43 22:52:00 -3830.276132 0.0214 MDMin: 44 22:52:00 -3830.276159 0.0336 MDMin: 45 22:52:00 -3830.276180 0.0281 MDMin: 46 22:52:00 -3830.276198 0.0224 MDMin: 47 22:52:01 -3830.276226 0.0238 MDMin: 48 22:52:01 -3830.276265 0.0296 MDMin: 49 22:52:01 -3830.276298 0.0368 MDMin: 50 22:52:01 -3830.276325 0.0285 MDMin: 51 22:52:02 -3830.276353 0.0298 MDMin: 52 22:52:02 -3830.276400 0.0317 MDMin: 53 22:52:02 -3830.276453 0.0385 MDMin: 54 22:52:02 -3830.276499 0.0385 MDMin: 55 22:52:03 -3830.276539 0.0368 MDMin: 56 22:52:03 -3830.276588 0.0384 MDMin: 57 22:52:03 -3830.276661 0.0404 MDMin: 58 22:52:03 -3830.276736 0.0449 MDMin: 59 22:52:04 -3830.276800 0.0436 MDMin: 60 22:52:04 -3830.276862 0.0448 MDMin: 61 22:52:04 -3830.276948 0.0462 MDMin: 62 22:52:04 -3830.277058 0.0475 MDMin: 63 22:52:04 -3830.277160 0.0496 MDMin: 64 22:52:05 -3830.277250 0.0491 MDMin: 65 22:52:05 -3830.277349 0.0496 MDMin: 66 22:52:05 -3830.277487 0.0499 MDMin: 67 22:52:05 -3830.277638 0.0527 MDMin: 68 22:52:06 -3830.277772 0.0501 MDMin: 69 22:52:06 -3830.277897 0.0492 MDMin: 70 22:52:06 -3830.278050 0.0485 MDMin: 71 22:52:06 -3830.278245 0.0488 MDMin: 72 22:52:07 -3830.278435 0.0575 MDMin: 73 22:52:07 -3830.278602 0.0475 MDMin: 74 22:52:07 -3830.278770 0.0436 MDMin: 75 22:52:07 -3830.278987 0.0431 MDMin: 76 22:52:08 -3830.279229 0.0579 MDMin: 77 22:52:08 -3830.279446 0.0582 MDMin: 78 22:52:08 -3830.279641 0.0444 MDMin: 79 22:52:08 -3830.279859 0.0401 MDMin: 80 22:52:09 -3830.280128 0.0527 MDMin: 81 22:52:09 -3830.280392 0.0629 MDMin: 82 22:52:09 -3830.280619 0.0556 MDMin: 83 22:52:09 -3830.280836 0.0422 MDMin: 84 22:52:10 -3830.281097 0.0470 MDMin: 85 22:52:10 -3830.281385 0.0606 MDMin: 86 22:52:10 -3830.281641 0.0641 MDMin: 87 22:52:10 -3830.281863 0.0496 MDMin: 88 22:52:10 -3830.282096 0.0441 MDMin: 89 22:52:11 -3830.282373 0.0539 MDMin: 90 22:52:11 -3830.282643 0.0663 MDMin: 91 22:52:11 -3830.282871 0.0589 MDMin: 92 22:52:11 -3830.283079 0.0462 MDMin: 93 22:52:11 -3830.283316 0.0473 MDMin: 94 22:52:11 -3830.283576 0.0621 MDMin: 95 22:52:12 -3830.283802 0.0648 MDMin: 96 22:52:12 -3830.283994 0.0529 MDMin: 97 22:52:12 -3830.284185 0.0438 MDMin: 98 22:52:13 -3830.284407 0.0543 MDMin: 99 22:52:13 -3830.284621 0.0646 MDMin: 100 22:52:13 -3830.284797 0.0607 MDMin: 101 22:52:13 -3830.284953 0.0450 MDMin: 102 22:52:14 -3830.285124 0.0472 MDMin: 103 22:52:14 -3830.285257 0.1178 MDMin: 104 22:52:14 -3830.285187 0.1037 MDMin: 105 22:52:14 -3830.285122 0.0928 MDMin: 106 22:52:15 -3830.285060 0.0835 MDMin: 107 22:52:15 -3830.284990 0.0739 MDMin: 108 22:52:15 -3830.284915 0.0645 MDMin: 109 22:52:15 -3830.284847 0.0575 MDMin: 110 22:52:16 -3830.284786 0.0512 MDMin: 111 22:52:16 -3830.284724 0.0457 MDMin: 112 22:52:16 -3830.284652 0.0491 MDMin: 113 22:52:16 -3830.284583 0.0547 MDMin: 114 22:52:17 -3830.284523 0.0489 MDMin: 115 22:52:17 -3830.284468 0.0366 MDMin: 116 22:52:17 -3830.284403 0.0398 MDMin: 117 22:52:17 -3830.284334 0.0488 MDMin: 118 22:52:18 -3830.284274 0.0496 MDMin: 119 22:52:18 -3830.284222 0.0366 MDMin: 120 22:52:18 -3830.284167 0.0324 MDMin: 121 22:52:19 -3830.284101 0.0410 MDMin: 122 22:52:19 -3830.284039 0.0481 MDMin: 123 22:52:19 -3830.283989 0.0402 MDMin: 124 22:52:19 -3830.283942 0.0282 MDMin: 125 22:52:20 -3830.283883 0.0338 MDMin: 126 22:52:20 -3830.283820 0.0459 MDMin: 127 22:52:20 -3830.283769 0.0469 MDMin: 128 22:52:20 -3830.283727 0.0306 MDMin: 129 22:52:20 -3830.283679 0.0287 MDMin: 130 22:52:21 -3830.283618 0.0425 MDMin: 131 22:52:21 -3830.283564 0.0569 MDMin: 132 22:52:21 -3830.283523 0.0497 MDMin: 133 22:52:21 -3830.283486 0.0334 MDMin: 134 22:52:22 -3830.283436 0.0449 MDMin: 135 22:52:22 -3830.283380 0.0738 MDMin: 136 22:52:22 -3830.283336 0.0806 MDMin: 137 22:52:22 -3830.283302 0.0519 MDMin: 138 22:52:23 -3830.283270 0.0300 MDMin: 139 22:52:23 -3830.283219 0.0464 MDMin: 140 22:52:23 -3830.283167 0.0767 MDMin: 141 22:52:23 -3830.283129 0.0764 MDMin: 142 22:52:24 -3830.283099 0.0438 MDMin: 143 22:52:24 -3830.283070 0.0251 MDMin: 144 22:52:24 -3830.283025 0.0354 MDMin: 145 22:52:24 -3830.282978 0.0569 MDMin: 146 22:52:25 -3830.282942 0.0580 MDMin: 147 22:52:25 -3830.282914 0.0333 MDMin: 148 22:52:25 -3830.282887 0.0191 MDMin: 149 22:52:25 -3830.282845 0.0280 MDMin: 150 22:52:26 -3830.282801 0.0456 MDMin: 151 22:52:26 -3830.282767 0.0470 MDMin: 152 22:52:26 -3830.282741 0.0278 MDMin: 153 22:52:26 -3830.282716 0.0159 MDMin: 154 22:52:27 -3830.282677 0.0236 MDMin: 155 22:52:27 -3830.282636 0.0396 MDMin: 156 22:52:27 -3830.282604 0.0424 MDMin: 157 22:52:27 -3830.282580 0.0270 MDMin: 158 22:52:28 -3830.282557 0.0155 MDMin: 159 22:52:28 -3830.282522 0.0220 MDMin: 160 22:52:28 -3830.282484 0.0373 MDMin: 161 22:52:28 -3830.282454 0.0418 MDMin: 162 22:52:29 -3830.282431 0.0291 MDMin: 163 22:52:29 -3830.282410 0.0167 MDMin: 164 22:52:29 -3830.282379 0.0219 MDMin: 165 22:52:29 -3830.282344 0.0369 MDMin: 166 22:52:29 -3830.282316 0.0432 MDMin: 167 22:52:30 -3830.282295 0.0321 MDMin: 168 22:52:30 -3830.282275 0.0185 MDMin: 169 22:52:30 -3830.282248 0.0224 MDMin: 170 22:52:30 -3830.282217 0.0372 MDMin: 171 22:52:31 -3830.282191 0.0451 MDMin: 172 22:52:31 -3830.282171 0.0352 MDMin: 173 22:52:31 -3830.282153 0.0207 MDMin: 174 22:52:31 -3830.282129 0.0229 MDMin: 175 22:52:32 -3830.282101 0.0373 MDMin: 176 22:52:32 -3830.282077 0.0464 MDMin: 177 22:52:32 -3830.282058 0.0379 MDMin: 178 22:52:32 -3830.282042 0.0229 MDMin: 179 22:52:33 -3830.282021 0.0234 MDMin: 180 22:52:33 -3830.281996 0.0369 MDMin: 181 22:52:33 -3830.281974 0.0471 MDMin: 182 22:52:33 -3830.281956 0.0403 MDMin: 183 22:52:34 -3830.281941 0.0250 MDMin: 184 22:52:34 -3830.281923 0.0236 MDMin: 185 22:52:34 -3830.281901 0.0361 MDMin: 186 22:52:34 -3830.281880 0.0473 MDMin: 187 22:52:34 -3830.281864 0.0421 MDMin: 188 22:52:35 -3830.281850 0.0269 MDMin: 189 22:52:35 -3830.281835 0.0236 MDMin: 190 22:52:35 -3830.281815 0.0351 MDMin: 191 22:52:36 -3830.281796 0.0472 MDMin: 192 22:52:36 -3830.281781 0.0437 MDMin: 193 22:52:36 -3830.281769 0.0286 MDMin: 194 22:52:36 -3830.281755 0.0235 MDMin: 195 22:52:36 -3830.281737 0.0338 MDMin: 196 22:52:37 -3830.281720 0.0467 MDMin: 197 22:52:37 -3830.281707 0.0449 MDMin: 198 22:52:37 -3830.281695 0.0301 MDMin: 199 22:52:37 -3830.281684 0.0232 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.277195 Iterations: 14 Function evaluations: 28 Formation Energy: 3.55736687202 Migration Energy: 2.06546775291 Calculating Size 7 ... Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential Step Time Energy fmax MDMin: 0 22:52:43 -6090.353978 1.7533 MDMin: 1 22:52:43 -6090.649239 0.8691 MDMin: 2 22:52:43 -6090.814944 0.7216 MDMin: 3 22:52:44 -6090.858798 0.2147 MDMin: 4 22:52:44 -6090.864838 0.4135 MDMin: 5 22:52:44 -6090.872211 0.2117 MDMin: 6 22:52:44 -6090.874014 0.4737 MDMin: 7 22:52:45 -6090.874670 0.2296 MDMin: 8 22:52:45 -6090.874910 0.1046 MDMin: 9 22:52:45 -6090.875091 0.0504 MDMin: 10 22:52:46 -6090.875381 0.1002 MDMin: 11 22:52:46 -6090.875595 0.1715 MDMin: 12 22:52:46 -6090.875706 0.1369 MDMin: 13 22:52:47 -6090.875786 0.0591 MDMin: 14 22:52:47 -6090.875868 0.0399 MDMin: 15 22:52:47 -6090.875997 0.0731 MDMin: 16 22:52:48 -6090.876092 0.1191 MDMin: 17 22:52:48 -6090.876147 0.0833 MDMin: 18 22:52:48 -6090.876189 0.0381 MDMin: 19 22:52:49 -6090.876241 0.0332 MDMin: 20 22:52:49 -6090.876310 0.0626 MDMin: 21 22:52:49 -6090.876359 0.0761 MDMin: 22 22:52:49 -6090.876391 0.0464 MDMin: 23 22:52:50 -6090.876418 0.0195 MDMin: 24 22:52:50 -6090.876463 0.0327 MDMin: 25 22:52:50 -6090.876508 0.0591 MDMin: 26 22:52:51 -6090.876537 0.0552 MDMin: 27 22:52:51 -6090.876557 0.0237 MDMin: 28 22:52:51 -6090.876579 0.0159 MDMin: 29 22:52:52 -6090.876616 0.0305 MDMin: 30 22:52:52 -6090.876648 0.0509 MDMin: 31 22:52:53 -6090.876668 0.0384 MDMin: 32 22:52:53 -6090.876684 0.0171 MDMin: 33 22:52:53 -6090.876706 0.0166 MDMin: 34 22:52:54 -6090.876736 0.0315 MDMin: 35 22:52:54 -6090.876760 0.0397 MDMin: 36 22:52:54 -6090.876777 0.0256 MDMin: 37 22:52:54 -6090.876793 0.0142 MDMin: 38 22:52:55 -6090.876820 0.0190 MDMin: 39 22:52:55 -6090.876851 0.0364 MDMin: 40 22:52:56 -6090.876873 0.0363 MDMin: 41 22:52:56 -6090.876889 0.0183 MDMin: 42 22:52:56 -6090.876909 0.0192 MDMin: 43 22:52:57 -6090.876943 0.0247 MDMin: 44 22:52:57 -6090.876975 0.0384 MDMin: 45 22:52:57 -6090.876998 0.0309 MDMin: 46 22:52:58 -6090.877017 0.0241 MDMin: 47 22:52:58 -6090.877049 0.0256 MDMin: 48 22:52:58 -6090.877092 0.0328 MDMin: 49 22:52:58 -6090.877127 0.0396 MDMin: 50 22:52:59 -6090.877154 0.0299 MDMin: 51 22:52:59 -6090.877183 0.0309 MDMin: 52 22:52:59 -6090.877232 0.0327 MDMin: 53 22:52:59 -6090.877286 0.0407 MDMin: 54 22:53:00 -6090.877329 0.0388 MDMin: 55 22:53:00 -6090.877365 0.0367 MDMin: 56 22:53:00 -6090.877412 0.0378 MDMin: 57 22:53:01 -6090.877484 0.0393 MDMin: 58 22:53:01 -6090.877551 0.0446 MDMin: 59 22:53:01 -6090.877607 0.0414 MDMin: 60 22:53:01 -6090.877658 0.0421 MDMin: 61 22:53:02 -6090.877736 0.0429 MDMin: 62 22:53:02 -6090.877835 0.0437 MDMin: 63 22:53:02 -6090.877920 0.0472 MDMin: 64 22:53:03 -6090.877991 0.0443 MDMin: 65 22:53:03 -6090.878071 0.0445 MDMin: 66 22:53:03 -6090.878190 0.0444 MDMin: 67 22:53:04 -6090.878316 0.0503 MDMin: 68 22:53:04 -6090.878421 0.0453 MDMin: 69 22:53:04 -6090.878515 0.0434 MDMin: 70 22:53:04 -6090.878639 0.0428 MDMin: 71 22:53:05 -6090.878802 0.0452 MDMin: 72 22:53:05 -6090.878951 0.0535 MDMin: 73 22:53:05 -6090.879078 0.0408 MDMin: 74 22:53:06 -6090.879206 0.0390 MDMin: 75 22:53:06 -6090.879385 0.0377 MDMin: 76 22:53:06 -6090.879584 0.0539 MDMin: 77 22:53:07 -6090.879753 0.0533 MDMin: 78 22:53:07 -6090.879902 0.0364 MDMin: 79 22:53:07 -6090.880076 0.0334 MDMin: 80 22:53:08 -6090.880304 0.0476 MDMin: 81 22:53:08 -6090.880522 0.0591 MDMin: 82 22:53:08 -6090.880704 0.0492 MDMin: 83 22:53:08 -6090.880878 0.0347 MDMin: 84 22:53:09 -6090.881103 0.0408 MDMin: 85 22:53:09 -6090.881357 0.0571 MDMin: 86 22:53:09 -6090.881577 0.0597 MDMin: 87 22:53:09 -6090.881764 0.0433 MDMin: 88 22:53:10 -6090.881967 0.0374 MDMin: 89 22:53:10 -6090.882225 0.0497 MDMin: 90 22:53:10 -6090.882475 0.0631 MDMin: 91 22:53:11 -6090.882683 0.0551 MDMin: 92 22:53:11 -6090.882871 0.0399 MDMin: 93 22:53:11 -6090.883101 0.0426 MDMin: 94 22:53:12 -6090.883361 0.0591 MDMin: 95 22:53:12 -6090.883585 0.0630 MDMin: 96 22:53:12 -6090.883772 0.0484 MDMin: 97 22:53:13 -6090.883964 0.0392 MDMin: 98 22:53:13 -6090.884201 0.0508 MDMin: 99 22:53:13 -6090.884433 0.0640 MDMin: 100 22:53:13 -6090.884622 0.0588 MDMin: 101 22:53:14 -6090.884788 0.0415 MDMin: 102 22:53:14 -6090.884980 0.0436 MDMin: 103 22:53:14 -6090.885197 0.0580 MDMin: 104 22:53:14 -6090.885383 0.0647 MDMin: 105 22:53:15 -6090.885535 0.0492 MDMin: 106 22:53:15 -6090.885492 0.1217 MDMin: 107 22:53:15 -6090.885424 0.1061 MDMin: 108 22:53:16 -6090.885350 0.0923 MDMin: 109 22:53:16 -6090.885291 0.0826 MDMin: 110 22:53:16 -6090.885243 0.0754 MDMin: 111 22:53:17 -6090.885181 0.0669 MDMin: 112 22:53:17 -6090.885102 0.0587 MDMin: 113 22:53:17 -6090.885036 0.0669 MDMin: 114 22:53:18 -6090.884986 0.0462 MDMin: 115 22:53:18 -6090.884938 0.0412 MDMin: 116 22:53:18 -6090.884865 0.0420 MDMin: 117 22:53:18 -6090.884791 0.0626 MDMin: 118 22:53:19 -6090.884737 0.0569 MDMin: 119 22:53:19 -6090.884695 0.0278 MDMin: 120 22:53:20 -6090.884637 0.0294 MDMin: 121 22:53:20 -6090.884561 0.0495 MDMin: 122 22:53:20 -6090.884501 0.0601 MDMin: 123 22:53:21 -6090.884458 0.0363 MDMin: 124 22:53:21 -6090.884417 0.0204 MDMin: 125 22:53:21 -6090.884346 0.0326 MDMin: 126 22:53:22 -6090.884275 0.0579 MDMin: 127 22:53:22 -6090.884228 0.0501 MDMin: 128 22:53:22 -6090.884192 0.0229 MDMin: 129 22:53:23 -6090.884144 0.0213 MDMin: 130 22:53:23 -6090.884072 0.0423 MDMin: 131 22:53:23 -6090.884017 0.0554 MDMin: 132 22:53:23 -6090.883979 0.0364 MDMin: 133 22:53:24 -6090.883946 0.0169 MDMin: 134 22:53:24 -6090.883886 0.0284 MDMin: 135 22:53:24 -6090.883822 0.0560 MDMin: 136 22:53:25 -6090.883780 0.0616 MDMin: 137 22:53:25 -6090.883748 0.0353 MDMin: 138 22:53:25 -6090.883717 0.0206 MDMin: 139 22:53:26 -6090.883658 0.0423 MDMin: 140 22:53:26 -6090.883603 0.0804 MDMin: 141 22:53:26 -6090.883566 0.0784 MDMin: 142 22:53:27 -6090.883537 0.0448 MDMin: 143 22:53:27 -6090.883509 0.0257 MDMin: 144 22:53:27 -6090.883466 0.0350 MDMin: 145 22:53:28 -6090.883420 0.0567 MDMin: 146 22:53:28 -6090.883384 0.0596 MDMin: 147 22:53:28 -6090.883357 0.0360 MDMin: 148 22:53:28 -6090.883331 0.0206 MDMin: 149 22:53:29 -6090.883291 0.0284 MDMin: 150 22:53:29 -6090.883248 0.0458 MDMin: 151 22:53:29 -6090.883216 0.0480 MDMin: 152 22:53:30 -6090.883190 0.0292 MDMin: 153 22:53:30 -6090.883166 0.0168 MDMin: 154 22:53:30 -6090.883129 0.0233 MDMin: 155 22:53:31 -6090.883089 0.0381 MDMin: 156 22:53:31 -6090.883059 0.0405 MDMin: 157 22:53:31 -6090.883035 0.0256 MDMin: 158 22:53:32 -6090.883012 0.0147 MDMin: 159 22:53:32 -6090.882979 0.0203 MDMin: 160 22:53:32 -6090.882942 0.0335 MDMin: 161 22:53:32 -6090.882913 0.0368 MDMin: 162 22:53:33 -6090.882891 0.0246 MDMin: 163 22:53:33 -6090.882870 0.0141 MDMin: 164 22:53:33 -6090.882840 0.0188 MDMin: 165 22:53:34 -6090.882806 0.0313 MDMin: 166 22:53:34 -6090.882779 0.0356 MDMin: 167 22:53:34 -6090.882758 0.0253 MDMin: 168 22:53:35 -6090.882739 0.0145 MDMin: 169 22:53:35 -6090.882712 0.0183 MDMin: 170 22:53:35 -6090.882681 0.0304 MDMin: 171 22:53:35 -6090.882656 0.0358 MDMin: 172 22:53:36 -6090.882637 0.0268 MDMin: 173 22:53:36 -6090.882620 0.0154 MDMin: 174 22:53:36 -6090.882596 0.0182 MDMin: 175 22:53:37 -6090.882567 0.0302 MDMin: 176 22:53:37 -6090.882544 0.0366 MDMin: 177 22:53:37 -6090.882526 0.0286 MDMin: 178 22:53:38 -6090.882510 0.0167 MDMin: 179 22:53:38 -6090.882490 0.0183 MDMin: 180 22:53:38 -6090.882464 0.0299 MDMin: 181 22:53:38 -6090.882443 0.0373 MDMin: 182 22:53:39 -6090.882426 0.0304 MDMin: 183 22:53:39 -6090.882412 0.0181 MDMin: 184 22:53:39 -6090.882394 0.0185 MDMin: 185 22:53:40 -6090.882371 0.0294 MDMin: 186 22:53:40 -6090.882351 0.0377 MDMin: 187 22:53:40 -6090.882336 0.0320 MDMin: 188 22:53:40 -6090.882322 0.0195 MDMin: 189 22:53:41 -6090.882307 0.0185 MDMin: 190 22:53:41 -6090.882286 0.0288 MDMin: 191 22:53:41 -6090.882269 0.0378 MDMin: 192 22:53:41 -6090.882254 0.0334 MDMin: 193 22:53:42 -6090.882242 0.0209 MDMin: 194 22:53:42 -6090.882229 0.0185 MDMin: 195 22:53:42 -6090.882211 0.0279 MDMin: 196 22:53:42 -6090.882195 0.0377 MDMin: 197 22:53:43 -6090.882182 0.0346 MDMin: 198 22:53:43 -6090.882171 0.0222 MDMin: 199 22:53:43 -6090.882159 0.0183 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6090.877931 Iterations: 15 Function evaluations: 30 Formation Energy: 3.55723642617 Migration Energy: 2.06487988688 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 2.067807570745117, 3.5577984927126636] [6, 2.065467752911445, 3.557366872023522] [7, 2.0648798868778613, 3.557236426166128] [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: [2.067807570745117, 2.065467752911445] Fitting Results: (array([2.06225372, 0.69423166]), 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: [2.065467752911445, 2.0648798868778613] Fitting Results: (array([2.06388005, 0.34294345]), 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: [2.067807570745117, 2.065467752911445, 2.0648798868778613] Fitting Results: (array([2.0629828 , 0.59226535]), array([1.02589731e-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: [3.5577984927126636, 3.557366872023522] Fitting Results: (array([3.55677399, 0.12806328]), 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: [3.557366872023522, 3.557236426166128] Fitting Results: (array([3.55701457, 0.07609821]), 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: [3.5577984927126636, 3.557366872023522, 3.557236426166128] Fitting Results: (array([3.55688184, 0.11297969]), array([2.24491446e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [2.0638800517341283, 0.0008972616452185058] Vacancy Formation Energy: [3.557014565495284, 0.00013275865988399209] FIRE Uncertainty: 2.85130499833e-06 [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" 2.0638800517341283 "source-unit" "eV" "source-std-uncert-value" 0.0008972616452185058 } "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" 3.16519996524 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519996524 "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" 3.557014565495284 "source-unit" "eV" "source-std-uncert-value" 0.00013275865988399209 } "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" 3.16519996524 "source-unit" "angstrom" } "host-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "host-c" { "source-value" 3.16519996524 "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" -17.800000138954992 "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" 3.16519996524 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16519996524 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.16519996524 "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" ] } } ] atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000 Using W potential atomic number is: 74.000000000000000