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: V MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_002 bcc [3.031088903546333] 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 16:50:09 -1317.200468 0.5577 MDMin: 1 16:50:11 -1317.250428 0.4777 MDMin: 2 16:50:13 -1317.329583 0.2833 MDMin: 3 16:50:15 -1317.378370 0.1630 MDMin: 4 16:50:17 -1317.398370 0.0898 MDMin: 5 16:50:18 -1317.402663 0.2423 MDMin: 6 16:50:20 -1317.402827 0.2071 MDMin: 7 16:50:22 -1317.403243 0.0699 MDMin: 8 16:50:23 -1317.403808 0.0334 MDMin: 9 16:50:25 -1317.404219 0.0291 MDMin: 10 16:50:26 -1317.404532 0.0299 MDMin: 11 16:50:27 -1317.404735 0.0243 MDMin: 12 16:50:29 -1317.404857 0.0213 MDMin: 13 16:50:30 -1317.404959 0.0207 MDMin: 14 16:50:31 -1317.405054 0.0200 MDMin: 15 16:50:33 -1317.405135 0.0195 MDMin: 16 16:50:35 -1317.405193 0.0193 MDMin: 17 16:50:36 -1317.405230 0.0238 MDMin: 18 16:50:38 -1317.405261 0.0325 MDMin: 19 16:50:39 -1317.405291 0.0455 MDMin: 20 16:50:39 -1317.405319 0.0641 MDMin: 21 16:50:41 -1317.405342 0.0884 MDMin: 22 16:50:43 -1317.405360 0.1162 MDMin: 23 16:50:44 -1317.405375 0.1433 MDMin: 24 16:50:46 -1317.405388 0.1637 MDMin: 25 16:50:48 -1317.405398 0.1712 MDMin: 26 16:50:49 -1317.405406 0.1642 MDMin: 27 16:50:51 -1317.405412 0.1517 MDMin: 28 16:50:52 -1317.405417 0.1653 MDMin: 29 16:50:54 -1317.405421 0.1751 MDMin: 30 16:50:55 -1317.405425 0.1805 MDMin: 31 16:50:56 -1317.405429 0.1797 MDMin: 32 16:50:57 -1317.405432 0.1720 MDMin: 33 16:50:58 -1317.405435 0.1601 MDMin: 34 16:51:00 -1317.405437 0.1470 MDMin: 35 16:51:01 -1317.405439 0.1327 MDMin: 36 16:51:03 -1317.405442 0.1171 MDMin: 37 16:51:04 -1317.405444 0.1017 MDMin: 38 16:51:06 -1317.405446 0.0888 MDMin: 39 16:51:08 -1317.405447 0.0793 MDMin: 40 16:51:10 -1317.405449 0.0801 MDMin: 41 16:51:12 -1317.405450 0.0872 MDMin: 42 16:51:14 -1317.405452 0.0960 MDMin: 43 16:51:16 -1317.405454 0.1066 MDMin: 44 16:51:17 -1317.405455 0.1184 MDMin: 45 16:51:19 -1317.405457 0.1304 MDMin: 46 16:51:22 -1317.405458 0.1421 MDMin: 47 16:51:23 -1317.405460 0.1535 MDMin: 48 16:51:24 -1317.405461 0.1641 MDMin: 49 16:51:25 -1317.405463 0.1721 MDMin: 50 16:51:27 -1317.405464 0.1752 MDMin: 51 16:51:29 -1317.405466 0.1726 MDMin: 52 16:51:31 -1317.405467 0.1659 MDMin: 53 16:51:32 -1317.405468 0.1571 MDMin: 54 16:51:34 -1317.405469 0.1461 MDMin: 55 16:51:36 -1317.405471 0.1328 MDMin: 56 16:51:37 -1317.405472 0.1187 MDMin: 57 16:51:39 -1317.405474 0.1063 MDMin: 58 16:51:42 -1317.405475 0.0965 MDMin: 59 16:51:43 -1317.405476 0.0880 MDMin: 60 16:51:45 -1317.405478 0.0794 MDMin: 61 16:51:47 -1317.405479 0.0705 MDMin: 62 16:51:48 -1317.405481 0.0620 MDMin: 63 16:51:50 -1317.405482 0.0551 MDMin: 64 16:51:51 -1317.405483 0.0499 MDMin: 65 16:51:53 -1317.405484 0.0450 MDMin: 66 16:51:55 -1317.405486 0.0396 MDMin: 67 16:51:56 -1317.405487 0.0359 MDMin: 68 16:51:58 -1317.405352 0.0562 MDMin: 69 16:52:00 -1317.405296 0.0550 MDMin: 70 16:52:02 -1317.405220 0.0529 MDMin: 71 16:52:03 -1317.405160 0.0501 MDMin: 72 16:52:05 -1317.405167 0.0470 MDMin: 73 16:52:06 -1317.405291 0.0437 MDMin: 74 16:52:07 -1317.405511 0.0991 MDMin: 75 16:52:08 -1317.405512 0.0961 MDMin: 76 16:52:09 -1317.405513 0.0870 MDMin: 77 16:52:11 -1317.405514 0.0725 MDMin: 78 16:52:12 -1317.405517 0.0547 MDMin: 79 16:52:14 -1317.405521 0.0373 MDMin: 80 16:52:16 -1317.405526 0.0307 MDMin: 81 16:52:18 -1317.405530 0.0312 MDMin: 82 16:52:20 -1317.405531 0.0312 MDMin: 83 16:52:22 -1317.405532 0.0313 MDMin: 84 16:52:24 -1317.405534 0.0315 MDMin: 85 16:52:26 -1317.405536 0.0317 MDMin: 86 16:52:27 -1317.405538 0.0320 MDMin: 87 16:52:29 -1317.405542 0.0325 MDMin: 88 16:52:31 -1317.405545 0.0331 MDMin: 89 16:52:33 -1317.405548 0.0337 MDMin: 90 16:52:35 -1317.405549 0.0341 MDMin: 91 16:52:37 -1317.405551 0.0346 MDMin: 92 16:52:38 -1317.405553 0.0354 MDMin: 93 16:52:41 -1317.405556 0.0365 MDMin: 94 16:52:42 -1317.405560 0.0380 MDMin: 95 16:52:43 -1317.405563 0.0398 MDMin: 96 16:52:45 -1317.405566 0.0417 MDMin: 97 16:52:48 -1317.405568 0.0431 MDMin: 98 16:52:49 -1317.405570 0.0446 MDMin: 99 16:52:51 -1317.405572 0.0466 MDMin: 100 16:52:53 -1317.405575 0.0491 MDMin: 101 16:52:55 -1317.405578 0.0523 MDMin: 102 16:52:56 -1317.405582 0.0556 MDMin: 103 16:52:58 -1317.405584 0.0584 MDMin: 104 16:52:59 -1317.405587 0.0604 MDMin: 105 16:53:00 -1317.405589 0.0622 MDMin: 106 16:53:03 -1317.405591 0.0639 MDMin: 107 16:53:04 -1317.405594 0.0651 MDMin: 108 16:53:06 -1317.405598 0.0655 MDMin: 109 16:53:07 -1317.405601 0.0647 MDMin: 110 16:53:09 -1317.405603 0.0633 MDMin: 111 16:53:10 -1317.405605 0.0617 MDMin: 112 16:53:12 -1317.405608 0.0595 MDMin: 113 16:53:14 -1317.405610 0.0563 MDMin: 114 16:53:15 -1317.405614 0.0525 MDMin: 115 16:53:19 -1317.405617 0.0486 MDMin: 116 16:53:21 -1317.405620 0.0459 MDMin: 117 16:53:23 -1317.405622 0.0440 MDMin: 118 16:53:25 -1317.405558 0.0825 MDMin: 119 16:53:26 -1317.405173 0.0793 MDMin: 120 16:53:29 -1317.404514 0.0725 MDMin: 121 16:53:32 -1317.403587 0.0608 MDMin: 122 16:53:34 -1317.402399 0.0442 MDMin: 123 16:53:36 -1317.400952 0.0258 MDMin: 124 16:53:38 -1317.399804 0.1558 MDMin: 125 16:53:40 -1317.405677 0.2048 MDMin: 126 16:53:42 -1317.405680 0.0627 MDMin: 127 16:53:44 -1317.405686 0.0595 MDMin: 128 16:53:45 -1317.405695 0.0607 MDMin: 129 16:53:47 -1317.405707 0.0611 MDMin: 130 16:53:48 -1317.405721 0.0594 MDMin: 131 16:53:50 -1317.405732 0.0582 MDMin: 132 16:53:52 -1317.405737 0.0580 MDMin: 133 16:53:53 -1317.405741 0.0579 MDMin: 134 16:53:55 -1317.405747 0.0577 MDMin: 135 16:53:57 -1317.405754 0.0573 MDMin: 136 16:54:00 -1317.405763 0.0568 MDMin: 137 16:54:01 -1317.405772 0.0558 MDMin: 138 16:54:03 -1317.405780 0.0545 MDMin: 139 16:54:04 -1317.405783 0.0537 MDMin: 140 16:54:05 -1317.405788 0.0525 MDMin: 141 16:54:07 -1317.405794 0.0506 MDMin: 142 16:54:08 -1317.405801 0.0477 MDMin: 143 16:54:09 -1317.405662 0.0459 MDMin: 144 16:54:10 -1317.405584 0.0446 MDMin: 145 16:54:12 -1317.405473 0.0426 MDMin: 146 16:54:14 -1317.405350 0.0401 MDMin: 147 16:54:16 -1317.405248 0.0373 MDMin: 148 16:54:18 -1317.405205 0.0344 MDMin: 149 16:54:20 -1317.405236 0.0317 MDMin: 150 16:54:21 -1317.405317 0.0536 MDMin: 151 16:54:23 -1317.405409 0.0825 MDMin: 152 16:54:26 -1317.405493 0.1130 MDMin: 153 16:54:29 -1317.405568 0.1420 MDMin: 154 16:54:31 -1317.405648 0.1712 MDMin: 155 16:54:33 -1317.405738 0.1998 MDMin: 156 16:54:34 -1317.405842 0.2227 MDMin: 157 16:54:36 -1317.405958 0.2312 MDMin: 158 16:54:37 -1317.406079 0.2192 MDMin: 159 16:54:40 -1317.406181 0.1949 MDMin: 160 16:54:42 -1317.406254 0.1733 MDMin: 161 16:54:43 -1317.406333 0.1489 MDMin: 162 16:54:45 -1317.406432 0.1201 MDMin: 163 16:54:46 -1317.406550 0.0921 MDMin: 164 16:54:47 -1317.406661 0.0726 MDMin: 165 16:54:48 -1317.406731 0.0632 MDMin: 166 16:54:50 -1317.406794 0.0589 MDMin: 167 16:54:52 -1317.406873 0.0623 MDMin: 168 16:54:53 -1317.406968 0.0672 MDMin: 169 16:54:54 -1317.407073 0.0738 MDMin: 170 16:54:55 -1317.407174 0.0817 MDMin: 171 16:54:56 -1317.407249 0.0890 MDMin: 172 16:54:57 -1317.407303 0.0952 MDMin: 173 16:54:58 -1317.407360 0.1022 MDMin: 174 16:55:00 -1317.407426 0.1107 MDMin: 175 16:55:01 -1317.407500 0.1200 MDMin: 176 16:55:03 -1317.407576 0.1282 MDMin: 177 16:55:05 -1317.407648 0.1328 MDMin: 178 16:55:06 -1317.407702 0.1334 MDMin: 179 16:55:08 -1317.407742 0.1319 MDMin: 180 16:55:08 -1317.407784 0.1286 MDMin: 181 16:55:11 -1317.407832 0.1228 MDMin: 182 16:55:13 -1317.407886 0.1147 MDMin: 183 16:55:14 -1317.407939 0.1056 MDMin: 184 16:55:16 -1317.407980 0.0985 MDMin: 185 16:55:18 -1317.408009 0.0937 MDMin: 186 16:55:19 -1317.408038 0.0887 MDMin: 187 16:55:21 -1317.408073 0.0826 MDMin: 188 16:55:23 -1317.407722 0.0405 MDMin: 189 16:55:25 -1317.407423 0.0364 MDMin: 190 16:55:27 -1317.407026 0.0314 MDMin: 191 16:55:28 -1317.406560 0.0305 MDMin: 192 16:55:30 -1317.406086 0.0293 MDMin: 193 16:55:32 -1317.405713 0.0294 MDMin: 194 16:55:34 -1317.405579 0.0303 MDMin: 195 16:55:36 -1317.405506 0.0308 MDMin: 196 16:55:37 -1317.405411 0.0315 MDMin: 197 16:55:39 -1317.405313 0.0325 MDMin: 198 16:55:41 -1317.405238 0.0336 MDMin: 199 16:55:44 -1317.405213 0.0351 MDMin: 200 16:55:45 -1317.405259 0.0373 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1317.515278 Iterations: 14 Function evaluations: 29 Formation Energy: 2.0751479810660385 Migration Energy: 0.10957645580174358 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:55 -2281.804297 0.5592 MDMin: 1 16:55:57 -2281.854233 0.4789 MDMin: 2 16:55:59 -2281.933428 0.2831 MDMin: 3 16:56:02 -2281.982023 0.1627 MDMin: 4 16:56:04 -2282.001961 0.0830 MDMin: 5 16:56:06 -2282.006159 0.2325 MDMin: 6 16:56:08 -2282.006322 0.1968 MDMin: 7 16:56:09 -2282.006728 0.0654 MDMin: 8 16:56:11 -2282.007256 0.0308 MDMin: 9 16:56:14 -2282.007642 0.0269 MDMin: 10 16:56:16 -2282.007950 0.0278 MDMin: 11 16:56:17 -2282.008163 0.0244 MDMin: 12 16:56:18 -2282.008297 0.0206 MDMin: 13 16:56:20 -2282.008404 0.0199 MDMin: 14 16:56:22 -2282.008508 0.0191 MDMin: 15 16:56:25 -2282.008604 0.0184 MDMin: 16 16:56:28 -2282.008682 0.0180 MDMin: 17 16:56:30 -2282.008737 0.0214 MDMin: 18 16:56:31 -2282.008779 0.0290 MDMin: 19 16:56:33 -2282.008821 0.0398 MDMin: 20 16:56:34 -2282.008861 0.0556 MDMin: 21 16:56:37 -2282.008897 0.0767 MDMin: 22 16:56:40 -2282.008928 0.1022 MDMin: 23 16:56:42 -2282.008955 0.1287 MDMin: 24 16:56:43 -2282.008978 0.1515 MDMin: 25 16:56:46 -2282.008997 0.1652 MDMin: 26 16:56:48 -2282.009014 0.1657 MDMin: 27 16:56:51 -2282.009028 0.1576 MDMin: 28 16:56:52 -2282.009039 0.1721 MDMin: 29 16:56:54 -2282.009049 0.1812 MDMin: 30 16:56:57 -2282.009058 0.1846 MDMin: 31 16:56:59 -2282.009066 0.1816 MDMin: 32 16:57:01 -2282.009073 0.1719 MDMin: 33 16:57:04 -2282.009080 0.1576 MDMin: 34 16:57:06 -2282.009085 0.1423 MDMin: 35 16:57:08 -2282.009090 0.1274 MDMin: 36 16:57:11 -2282.009094 0.1124 MDMin: 37 16:57:13 -2282.009099 0.0980 MDMin: 38 16:57:14 -2282.009103 0.0853 MDMin: 39 16:57:18 -2282.009106 0.0754 MDMin: 40 16:57:20 -2282.009110 0.0788 MDMin: 41 16:57:23 -2282.009112 0.0855 MDMin: 42 16:57:25 -2282.009115 0.0936 MDMin: 43 16:57:27 -2282.009118 0.1034 MDMin: 44 16:57:29 -2282.009121 0.1147 MDMin: 45 16:57:32 -2282.009124 0.1267 MDMin: 46 16:57:34 -2282.009126 0.1388 MDMin: 47 16:57:36 -2282.009128 0.1502 MDMin: 48 16:57:38 -2282.009130 0.1605 MDMin: 49 16:57:40 -2282.009132 0.1685 MDMin: 50 16:57:42 -2282.009134 0.1722 MDMin: 51 16:57:45 -2282.009136 0.1705 MDMin: 52 16:57:47 -2282.009138 0.1644 MDMin: 53 16:57:48 -2282.009140 0.1558 MDMin: 54 16:57:51 -2282.009141 0.1455 MDMin: 55 16:57:52 -2282.009143 0.1333 MDMin: 56 16:57:54 -2282.009145 0.1203 MDMin: 57 16:57:56 -2282.009147 0.1080 MDMin: 58 16:57:57 -2282.009148 0.0977 MDMin: 59 16:57:59 -2282.009150 0.0891 MDMin: 60 16:58:01 -2282.009151 0.0808 MDMin: 61 16:58:02 -2282.009153 0.0724 MDMin: 62 16:58:05 -2282.009155 0.0642 MDMin: 63 16:58:07 -2282.009156 0.0570 MDMin: 64 16:58:10 -2282.009158 0.0513 MDMin: 65 16:58:12 -2282.009159 0.0462 MDMin: 66 16:58:15 -2282.009160 0.0411 MDMin: 67 16:58:18 -2282.009162 0.0359 MDMin: 68 16:58:22 -2282.008981 0.0561 MDMin: 69 16:58:24 -2282.008920 0.0548 MDMin: 70 16:58:25 -2282.008841 0.0526 MDMin: 71 16:58:27 -2282.008782 0.0497 MDMin: 72 16:58:29 -2282.008795 0.0464 MDMin: 73 16:58:31 -2282.008933 0.0430 MDMin: 74 16:58:33 -2282.009188 0.1013 MDMin: 75 16:58:36 -2282.009188 0.0982 MDMin: 76 16:58:37 -2282.009190 0.0891 MDMin: 77 16:58:39 -2282.009192 0.0745 MDMin: 78 16:58:41 -2282.009195 0.0564 MDMin: 79 16:58:44 -2282.009199 0.0387 MDMin: 80 16:58:47 -2282.009204 0.0310 MDMin: 81 16:58:48 -2282.009209 0.0317 MDMin: 82 16:58:49 -2282.009210 0.0318 MDMin: 83 16:58:51 -2282.009212 0.0319 MDMin: 84 16:58:54 -2282.009214 0.0322 MDMin: 85 16:58:55 -2282.009216 0.0324 MDMin: 86 16:58:57 -2282.009219 0.0329 MDMin: 87 16:58:58 -2282.009222 0.0334 MDMin: 88 16:59:00 -2282.009226 0.0341 MDMin: 89 16:59:01 -2282.009228 0.0347 MDMin: 90 16:59:04 -2282.009230 0.0353 MDMin: 91 16:59:05 -2282.009232 0.0360 MDMin: 92 16:59:08 -2282.009235 0.0369 MDMin: 93 16:59:09 -2282.009238 0.0383 MDMin: 94 16:59:11 -2282.009241 0.0400 MDMin: 95 16:59:14 -2282.009245 0.0420 MDMin: 96 16:59:17 -2282.009247 0.0438 MDMin: 97 16:59:20 -2282.009249 0.0455 MDMin: 98 16:59:21 -2282.009252 0.0475 MDMin: 99 16:59:23 -2282.009255 0.0500 MDMin: 100 16:59:24 -2282.009258 0.0532 MDMin: 101 16:59:26 -2282.009261 0.0568 MDMin: 102 16:59:27 -2282.009264 0.0604 MDMin: 103 16:59:28 -2282.009267 0.0633 MDMin: 104 16:59:31 -2282.009269 0.0657 MDMin: 105 16:59:33 -2282.009272 0.0680 MDMin: 106 16:59:34 -2282.009275 0.0701 MDMin: 107 16:59:36 -2282.009278 0.0715 MDMin: 108 16:59:38 -2282.009281 0.0717 MDMin: 109 16:59:40 -2282.009284 0.0709 MDMin: 110 16:59:41 -2282.009287 0.0696 MDMin: 111 16:59:42 -2282.009289 0.0677 MDMin: 112 16:59:44 -2282.009292 0.0650 MDMin: 113 16:59:46 -2282.009295 0.0615 MDMin: 114 16:59:47 -2282.009299 0.0578 MDMin: 115 16:59:48 -2282.009302 0.0547 MDMin: 116 16:59:49 -2282.009304 0.0524 MDMin: 117 16:59:51 -2282.009307 0.0504 MDMin: 118 16:59:53 -2282.009228 0.0789 MDMin: 119 16:59:54 -2282.008787 0.0747 MDMin: 120 16:59:55 -2282.008054 0.0668 MDMin: 121 16:59:57 -2282.007032 0.0541 MDMin: 122 16:59:58 -2282.005721 0.0376 MDMin: 123 17:00:00 -2282.004136 0.0234 MDMin: 124 17:00:02 -2282.003494 0.2138 MDMin: 125 17:00:04 -2282.009365 0.1928 MDMin: 126 17:00:05 -2282.009369 0.0688 MDMin: 127 17:00:06 -2282.009376 0.0694 MDMin: 128 17:00:08 -2282.009385 0.0693 MDMin: 129 17:00:11 -2282.009399 0.0673 MDMin: 130 17:00:13 -2282.009414 0.0634 MDMin: 131 17:00:16 -2282.009426 0.0609 MDMin: 132 17:00:18 -2282.009430 0.0604 MDMin: 133 17:00:20 -2282.009435 0.0597 MDMin: 134 17:00:22 -2282.009442 0.0587 MDMin: 135 17:00:24 -2282.009450 0.0572 MDMin: 136 17:00:25 -2282.009460 0.0550 MDMin: 137 17:00:27 -2282.009470 0.0522 MDMin: 138 17:00:29 -2282.009478 0.0499 MDMin: 139 17:00:31 -2282.009480 0.0488 MDMin: 140 17:00:32 -2282.009485 0.0470 MDMin: 141 17:00:34 -2282.009399 0.0438 MDMin: 142 17:00:37 -2282.009302 0.0427 MDMin: 143 17:00:39 -2282.009165 0.0411 MDMin: 144 17:00:41 -2282.009011 0.0390 MDMin: 145 17:00:44 -2282.008875 0.0367 MDMin: 146 17:00:46 -2282.008796 0.0342 MDMin: 147 17:00:47 -2282.008795 0.0343 MDMin: 148 17:00:49 -2282.008852 0.0597 MDMin: 149 17:00:50 -2282.008934 0.0959 MDMin: 150 17:00:52 -2282.009025 0.1398 MDMin: 151 17:00:54 -2282.009122 0.1838 MDMin: 152 17:00:56 -2282.009225 0.2185 MDMin: 153 17:00:58 -2282.009328 0.2342 MDMin: 154 17:00:59 -2282.009416 0.2298 MDMin: 155 17:01:01 -2282.009483 0.2163 MDMin: 156 17:01:03 -2282.009552 0.1955 MDMin: 157 17:01:04 -2282.009636 0.1645 MDMin: 158 17:01:07 -2282.009737 0.1283 MDMin: 159 17:01:09 -2282.009833 0.1002 MDMin: 160 17:01:12 -2282.009897 0.0862 MDMin: 161 17:01:14 -2282.009956 0.0752 MDMin: 162 17:01:15 -2282.010030 0.0634 MDMin: 163 17:01:17 -2282.010122 0.0608 MDMin: 164 17:01:20 -2282.010223 0.0661 MDMin: 165 17:01:22 -2282.010313 0.0719 MDMin: 166 17:01:24 -2282.010372 0.0767 MDMin: 167 17:01:27 -2282.010423 0.0814 MDMin: 168 17:01:29 -2282.010484 0.0876 MDMin: 169 17:01:30 -2282.010555 0.0959 MDMin: 170 17:01:31 -2282.010632 0.1059 MDMin: 171 17:01:33 -2282.010710 0.1164 MDMin: 172 17:01:34 -2282.010778 0.1248 MDMin: 173 17:01:36 -2282.010828 0.1296 MDMin: 174 17:01:37 -2282.010870 0.1322 MDMin: 175 17:01:39 -2282.010916 0.1329 MDMin: 176 17:01:41 -2282.010969 0.1308 MDMin: 177 17:01:42 -2282.011025 0.1252 MDMin: 178 17:01:44 -2282.011078 0.1177 MDMin: 179 17:01:47 -2282.011118 0.1114 MDMin: 180 17:01:48 -2282.011148 0.1064 MDMin: 181 17:01:50 -2282.011182 0.1006 MDMin: 182 17:01:53 -2282.011220 0.0939 MDMin: 183 17:01:55 -2282.011263 0.0864 MDMin: 184 17:01:56 -2282.011304 0.0793 MDMin: 185 17:01:58 -2282.011043 0.0412 MDMin: 186 17:02:00 -2282.010880 0.0390 MDMin: 187 17:02:02 -2282.010600 0.0353 MDMin: 188 17:02:05 -2282.010233 0.0316 MDMin: 189 17:02:06 -2282.009814 0.0306 MDMin: 190 17:02:08 -2282.009400 0.0292 MDMin: 191 17:02:10 -2282.009075 0.0295 MDMin: 192 17:02:11 -2282.008947 0.0302 MDMin: 193 17:02:13 -2282.008928 0.0303 MDMin: 194 17:02:14 -2282.008890 0.0307 MDMin: 195 17:02:16 -2282.008854 0.0311 MDMin: 196 17:02:17 -2282.008832 0.0316 MDMin: 197 17:02:19 -2282.008845 0.0323 MDMin: 198 17:02:21 -2282.008909 0.0333 MDMin: 199 17:02:22 -2282.009019 0.0348 MDMin: 200 17:02:24 -2282.009107 0.0361 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2282.119712 Iterations: 14 Function evaluations: 28 Formation Energy: 2.0725921239036325 Migration Energy: 0.10769926008561015 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:02:34 -3628.005876 0.5601 MDMin: 1 17:02:35 -3628.055809 0.4796 MDMin: 2 17:02:37 -3628.135025 0.2830 MDMin: 3 17:02:38 -3628.183562 0.1618 MDMin: 4 17:02:38 -3628.203502 0.0790 MDMin: 5 17:02:40 -3628.207681 0.2291 MDMin: 6 17:02:43 -3628.207845 0.1936 MDMin: 7 17:02:44 -3628.208245 0.0643 MDMin: 8 17:02:48 -3628.208745 0.0305 MDMin: 9 17:02:48 -3628.209090 0.0256 MDMin: 10 17:02:49 -3628.209364 0.0254 MDMin: 11 17:02:50 -3628.209563 0.0227 MDMin: 12 17:02:52 -3628.209693 0.0189 MDMin: 13 17:02:53 -3628.209794 0.0181 MDMin: 14 17:02:54 -3628.209890 0.0173 MDMin: 15 17:02:56 -3628.209981 0.0166 MDMin: 16 17:02:57 -3628.210058 0.0189 MDMin: 17 17:02:59 -3628.210116 0.0217 MDMin: 18 17:03:02 -3628.210162 0.0239 MDMin: 19 17:03:03 -3628.210205 0.0301 MDMin: 20 17:03:05 -3628.210248 0.0418 MDMin: 21 17:03:06 -3628.210289 0.0581 MDMin: 22 17:03:08 -3628.210325 0.0785 MDMin: 23 17:03:10 -3628.210356 0.1008 MDMin: 24 17:03:12 -3628.210382 0.1223 MDMin: 25 17:03:15 -3628.210405 0.1398 MDMin: 26 17:03:16 -3628.210426 0.1504 MDMin: 27 17:03:17 -3628.210445 0.1518 MDMin: 28 17:03:19 -3628.210462 0.1435 MDMin: 29 17:03:21 -3628.210477 0.1559 MDMin: 30 17:03:22 -3628.210490 0.1701 MDMin: 31 17:03:23 -3628.210501 0.1782 MDMin: 32 17:03:25 -3628.210511 0.1796 MDMin: 33 17:03:26 -3628.210520 0.1737 MDMin: 34 17:03:27 -3628.210528 0.1605 MDMin: 35 17:03:29 -3628.210536 0.1432 MDMin: 36 17:03:31 -3628.210543 0.1264 MDMin: 37 17:03:32 -3628.210548 0.1113 MDMin: 38 17:03:33 -3628.210554 0.0970 MDMin: 39 17:03:35 -3628.210559 0.0837 MDMin: 40 17:03:37 -3628.210565 0.0767 MDMin: 41 17:03:39 -3628.210569 0.0839 MDMin: 42 17:03:41 -3628.210573 0.0915 MDMin: 43 17:03:42 -3628.210577 0.1000 MDMin: 44 17:03:44 -3628.210580 0.1098 MDMin: 45 17:03:45 -3628.210584 0.1212 MDMin: 46 17:03:47 -3628.210587 0.1339 MDMin: 47 17:03:48 -3628.210590 0.1463 MDMin: 48 17:03:49 -3628.210593 0.1568 MDMin: 49 17:03:51 -3628.210596 0.1640 MDMin: 50 17:03:53 -3628.210598 0.1675 MDMin: 51 17:03:54 -3628.210600 0.1666 MDMin: 52 17:03:57 -3628.210602 0.1613 MDMin: 53 17:03:59 -3628.210604 0.1524 MDMin: 54 17:04:00 -3628.210606 0.1418 MDMin: 55 17:04:02 -3628.210608 0.1310 MDMin: 56 17:04:03 -3628.210610 0.1202 MDMin: 57 17:04:04 -3628.210611 0.1092 MDMin: 58 17:04:05 -3628.210613 0.0984 MDMin: 59 17:04:06 -3628.210615 0.0885 MDMin: 60 17:04:08 -3628.210616 0.0800 MDMin: 61 17:04:09 -3628.210618 0.0726 MDMin: 62 17:04:11 -3628.210619 0.0656 MDMin: 63 17:04:12 -3628.210620 0.0586 MDMin: 64 17:04:14 -3628.210622 0.0517 MDMin: 65 17:04:15 -3628.210623 0.0456 MDMin: 66 17:04:17 -3628.210624 0.0407 MDMin: 67 17:04:18 -3628.210626 0.0363 MDMin: 68 17:04:20 -3628.210462 0.0562 MDMin: 69 17:04:21 -3628.210397 0.0547 MDMin: 70 17:04:22 -3628.210316 0.0523 MDMin: 71 17:04:24 -3628.210260 0.0492 MDMin: 72 17:04:25 -3628.210286 0.0459 MDMin: 73 17:04:26 -3628.210442 0.0424 MDMin: 74 17:04:27 -3628.210648 0.1025 MDMin: 75 17:04:28 -3628.210649 0.0995 MDMin: 76 17:04:29 -3628.210650 0.0905 MDMin: 77 17:04:31 -3628.210651 0.0760 MDMin: 78 17:04:32 -3628.210653 0.0581 MDMin: 79 17:04:34 -3628.210657 0.0401 MDMin: 80 17:04:35 -3628.210661 0.0313 MDMin: 81 17:04:36 -3628.210666 0.0323 MDMin: 82 17:04:37 -3628.210668 0.0326 MDMin: 83 17:04:39 -3628.210668 0.0327 MDMin: 84 17:04:39 -3628.210669 0.0328 MDMin: 85 17:04:40 -3628.210671 0.0331 MDMin: 86 17:04:41 -3628.210673 0.0335 MDMin: 87 17:04:42 -3628.210675 0.0341 MDMin: 88 17:04:43 -3628.210678 0.0350 MDMin: 89 17:04:44 -3628.210681 0.0363 MDMin: 90 17:04:45 -3628.210684 0.0378 MDMin: 91 17:04:47 -3628.210686 0.0390 MDMin: 92 17:04:48 -3628.210688 0.0398 MDMin: 93 17:04:49 -3628.210689 0.0410 MDMin: 94 17:04:50 -3628.210692 0.0428 MDMin: 95 17:04:52 -3628.210694 0.0453 MDMin: 96 17:04:53 -3628.210697 0.0486 MDMin: 97 17:04:54 -3628.210701 0.0527 MDMin: 98 17:04:55 -3628.210704 0.0571 MDMin: 99 17:04:56 -3628.210706 0.0601 MDMin: 100 17:04:56 -3628.210708 0.0626 MDMin: 101 17:04:57 -3628.210710 0.0655 MDMin: 102 17:04:59 -3628.210712 0.0690 MDMin: 103 17:05:00 -3628.210715 0.0724 MDMin: 104 17:05:00 -3628.210718 0.0751 MDMin: 105 17:05:02 -3628.210721 0.0761 MDMin: 106 17:05:03 -3628.210723 0.0758 MDMin: 107 17:05:04 -3628.210725 0.0751 MDMin: 108 17:05:05 -3628.210727 0.0736 MDMin: 109 17:05:07 -3628.210730 0.0710 MDMin: 110 17:05:07 -3628.210733 0.0671 MDMin: 111 17:05:08 -3628.210736 0.0628 MDMin: 112 17:05:09 -3628.210739 0.0597 MDMin: 113 17:05:10 -3628.210741 0.0581 MDMin: 114 17:05:11 -3628.210743 0.0566 MDMin: 115 17:05:12 -3628.210745 0.0550 MDMin: 116 17:05:13 -3628.210080 0.0745 MDMin: 117 17:05:15 -3628.209522 0.0683 MDMin: 118 17:05:16 -3628.208664 0.0579 MDMin: 119 17:05:17 -3628.207497 0.0433 MDMin: 120 17:05:17 -3628.206009 0.0267 MDMin: 121 17:05:18 -3628.204929 0.1839 MDMin: 122 17:05:19 -3628.210783 0.1977 MDMin: 123 17:05:20 -3628.210786 0.0847 MDMin: 124 17:05:21 -3628.210790 0.0825 MDMin: 125 17:05:21 -3628.210796 0.0785 MDMin: 126 17:05:22 -3628.210803 0.0722 MDMin: 127 17:05:23 -3628.210812 0.0655 MDMin: 128 17:05:24 -3628.210819 0.0618 MDMin: 129 17:05:25 -3628.210821 0.0609 MDMin: 130 17:05:25 -3628.210824 0.0593 MDMin: 131 17:05:26 -3628.210828 0.0569 MDMin: 132 17:05:27 -3628.210834 0.0537 MDMin: 133 17:05:28 -3628.210840 0.0494 MDMin: 134 17:05:29 -3628.210847 0.0443 MDMin: 135 17:05:30 -3628.210852 0.0407 MDMin: 136 17:05:30 -3628.210819 0.0468 MDMin: 137 17:05:31 -3628.210736 0.0459 MDMin: 138 17:05:32 -3628.210607 0.0443 MDMin: 139 17:05:33 -3628.210451 0.0422 MDMin: 140 17:05:34 -3628.210303 0.0399 MDMin: 141 17:05:34 -3628.210203 0.0373 MDMin: 142 17:05:35 -3628.210185 0.0345 MDMin: 143 17:05:35 -3628.210253 0.0340 MDMin: 144 17:05:36 -3628.210346 0.0488 MDMin: 145 17:05:37 -3628.210386 0.0568 MDMin: 146 17:05:37 -3628.210435 0.0684 MDMin: 147 17:05:38 -3628.210500 0.0876 MDMin: 148 17:05:39 -3628.210581 0.1178 MDMin: 149 17:05:40 -3628.210672 0.1606 MDMin: 150 17:05:41 -3628.210771 0.2103 MDMin: 151 17:05:42 -3628.210876 0.2509 MDMin: 152 17:05:42 -3628.210992 0.2596 MDMin: 153 17:05:43 -3628.211124 0.2205 MDMin: 154 17:05:44 -3628.211280 0.1431 MDMin: 155 17:05:45 -3628.211413 0.1089 MDMin: 156 17:05:45 -3628.211436 0.1053 MDMin: 157 17:05:46 -3628.211492 0.0968 MDMin: 158 17:05:47 -3628.211558 0.0871 MDMin: 159 17:05:47 -3628.211645 0.0755 MDMin: 160 17:05:48 -3628.211750 0.0631 MDMin: 161 17:05:48 -3628.211857 0.0526 MDMin: 162 17:05:49 -3628.211916 0.0477 MDMin: 163 17:05:50 -3628.211956 0.0446 MDMin: 164 17:05:51 -3628.212012 0.0405 MDMin: 165 17:05:52 -3628.212086 0.0418 MDMin: 166 17:05:53 -3628.212177 0.0442 MDMin: 167 17:05:53 -3628.212277 0.0478 MDMin: 168 17:05:54 -3628.212368 0.0521 MDMin: 169 17:05:55 -3628.212409 0.0547 MDMin: 170 17:05:56 -3628.212438 0.0568 MDMin: 171 17:05:56 -3628.212478 0.0600 MDMin: 172 17:05:57 -3628.212528 0.0645 MDMin: 173 17:05:58 -3628.212586 0.0703 MDMin: 174 17:05:58 -3628.212649 0.0774 MDMin: 175 17:05:59 -3628.212713 0.0845 MDMin: 176 17:06:00 -3628.212771 0.0897 MDMin: 177 17:06:01 -3628.212805 0.0919 MDMin: 178 17:06:01 -3628.212823 0.0925 MDMin: 179 17:06:02 -3628.212847 0.0928 MDMin: 180 17:06:03 -3628.212878 0.0920 MDMin: 181 17:06:04 -3628.212780 0.0780 MDMin: 182 17:06:05 -3628.212638 0.0744 MDMin: 183 17:06:06 -3628.212407 0.0673 MDMin: 184 17:06:06 -3628.212092 0.0555 MDMin: 185 17:06:07 -3628.211706 0.0393 MDMin: 186 17:06:08 -3628.211273 0.0285 MDMin: 187 17:06:09 -3628.210849 0.0274 MDMin: 188 17:06:09 -3628.210532 0.0257 MDMin: 189 17:06:10 -3628.210490 0.0259 MDMin: 190 17:06:11 -3628.210465 0.0261 MDMin: 191 17:06:11 -3628.210427 0.0264 MDMin: 192 17:06:12 -3628.210383 0.0268 MDMin: 193 17:06:13 -3628.210340 0.0276 MDMin: 194 17:06:13 -3628.210307 0.0288 MDMin: 195 17:06:14 -3628.210291 0.0305 MDMin: 196 17:06:15 -3628.210296 0.0326 MDMin: 197 17:06:15 -3628.210316 0.0346 MDMin: 198 17:06:16 -3628.210329 0.0356 MDMin: 199 17:06:17 -3628.210342 0.0364 MDMin: 200 17:06:18 -3628.210363 0.0375 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3628.321407 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0714444368891236 Migration Energy: 0.10715387978734725 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.10957645580174358, 2.0751479810660385] [6, 0.10769926008561015, 2.0725921239036325] [7, 0.10715387978734725, 2.0714444368891236] [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: [0.10957645580174358, 0.10769926008561015] Fitting Results: (array([0.10512069, 0.55697016]), 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: [0.10769926008561015, 0.10715387978734725] Fitting Results: (array([0.1062263 , 0.31815855]), 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: [0.10957645580174358, 0.10769926008561015, 0.10715387978734725] Fitting Results: (array([0.10561634, 0.48765175]), array([4.74119279e-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: [2.0751479810660385, 2.0725921239036325] Fitting Results: (array([2.06908133, 0.75833125]), 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: [2.0725921239036325, 2.0714444368891236] Fitting Results: (array([2.06949247, 0.66952626]), 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: [2.0751479810660385, 2.0725921239036325, 2.0714444368891236] Fitting Results: (array([2.06926564, 0.73255436]), array([6.55618807e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.1062263038469946, 0.0006099673385060456] Vacancy Formation Energy: [2.0694924652738966, 0.0002268237230889092] 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" 0.1062263038469946 "source-unit" "eV" "source-std-uncert-value" 0.0006099673385060456 } "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" 3.031088903546333 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088903546333 "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" [ "V" ] } } { "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" 2.0694924652738966 "source-unit" "eV" "source-std-uncert-value" 0.0002268237230889092 } "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" 3.031088903546333 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088903546333 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.600000015733308 "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" 3.031088903546333 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088903546333 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088903546333 "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" [ "V" ] } } ]