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: Pt MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 fcc [3.9173715263605122] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:16:37 -1467.050080 3.3935 MDMin: 1 12:16:38 -1467.810250 1.8312 MDMin: 2 12:16:38 -1468.188698 1.0435 MDMin: 3 12:16:39 -1468.258170 0.5708 MDMin: 4 12:16:39 -1468.300728 0.5259 MDMin: 5 12:16:40 -1468.319458 0.3190 MDMin: 6 12:16:40 -1468.334642 0.2285 MDMin: 7 12:16:41 -1468.343461 0.5614 MDMin: 8 12:16:41 -1468.346250 0.1875 MDMin: 9 12:16:42 -1468.349107 0.1845 MDMin: 10 12:16:42 -1468.352320 0.1781 MDMin: 11 12:16:43 -1468.354260 0.1744 MDMin: 12 12:16:43 -1468.355150 0.1717 MDMin: 13 12:16:43 -1468.356522 0.1648 MDMin: 14 12:16:44 -1468.358006 0.1587 MDMin: 15 12:16:45 -1468.358685 0.1478 MDMin: 16 12:16:45 -1468.359004 0.1352 MDMin: 17 12:16:45 -1468.359668 0.4643 MDMin: 18 12:16:46 -1468.360074 0.3121 MDMin: 19 12:16:46 -1468.360693 0.1291 MDMin: 20 12:16:46 -1468.361033 0.2741 MDMin: 21 12:16:47 -1468.361113 0.0592 MDMin: 22 12:16:48 -1468.361407 0.0827 MDMin: 23 12:16:48 -1468.361576 0.1266 MDMin: 24 12:16:49 -1468.361639 0.1362 MDMin: 25 12:16:50 -1468.361760 0.1853 MDMin: 26 12:16:51 -1468.361918 0.2685 MDMin: 27 12:16:52 -1468.362040 0.3458 MDMin: 28 12:16:52 -1468.362094 0.3792 MDMin: 29 12:16:53 -1468.362135 0.3997 MDMin: 30 12:16:54 -1468.362210 0.4200 MDMin: 31 12:16:55 -1468.362303 0.4098 MDMin: 32 12:16:56 -1468.362359 0.3870 MDMin: 33 12:16:57 -1468.362390 0.3709 MDMin: 34 12:16:58 -1468.362456 0.3312 MDMin: 35 12:16:59 -1468.362554 0.2673 MDMin: 36 12:17:00 -1468.362623 0.2281 MDMin: 37 12:17:00 -1468.362656 0.2113 MDMin: 38 12:17:01 -1468.362714 0.2419 MDMin: 39 12:17:02 -1468.362802 0.3353 MDMin: 40 12:17:03 -1468.362883 0.4347 MDMin: 41 12:17:04 -1468.362935 0.4879 MDMin: 42 12:17:05 -1468.362980 0.5163 MDMin: 43 12:17:06 -1468.363050 0.5189 MDMin: 44 12:17:07 -1468.363128 0.4790 MDMin: 45 12:17:08 -1468.363181 0.4434 MDMin: 46 12:17:09 -1468.363226 0.4127 MDMin: 47 12:17:10 -1468.363301 0.3612 MDMin: 48 12:17:11 -1468.363391 0.3076 MDMin: 49 12:17:12 -1468.363445 0.2815 MDMin: 50 12:17:13 -1468.363489 0.2623 MDMin: 51 12:17:14 -1468.363576 0.2274 MDMin: 52 12:17:15 -1468.363692 0.1886 MDMin: 53 12:17:16 -1468.363754 0.1718 MDMin: 54 12:17:17 -1468.363791 0.1630 MDMin: 55 12:17:18 -1468.363892 0.1401 MDMin: 56 12:17:19 -1468.364070 0.1065 MDMin: 57 12:17:20 -1468.364320 0.0724 MDMin: 58 12:17:22 -1468.364393 0.0660 MDMin: 59 12:17:22 -1468.364427 0.0632 MDMin: 60 12:17:23 -1468.364551 0.0537 MDMin: 61 12:17:24 -1468.364702 0.0452 MDMin: 62 12:17:25 -1468.364762 0.0447 MDMin: 63 12:17:26 -1468.364798 0.0444 MDMin: 64 12:17:27 -1468.364911 0.0437 MDMin: 65 12:17:28 -1468.365100 0.0425 MDMin: 66 12:17:29 -1468.365290 0.0433 MDMin: 67 12:17:29 -1468.365336 0.0412 MDMin: 68 12:17:31 -1468.365409 0.0408 MDMin: 69 12:17:31 -1468.365544 0.0403 MDMin: 70 12:17:32 -1468.365696 0.0397 MDMin: 71 12:17:33 -1468.365759 0.0395 MDMin: 72 12:17:34 -1468.365802 0.0393 MDMin: 73 12:17:35 -1468.365915 0.0390 MDMin: 74 12:17:35 -1468.366100 0.0386 MDMin: 75 12:17:36 -1468.366300 0.0382 MDMin: 76 12:17:37 -1468.366359 0.0381 MDMin: 77 12:17:38 -1468.366395 0.0380 MDMin: 78 12:17:38 -1468.366508 0.0379 MDMin: 79 12:17:39 -1468.366686 0.0377 MDMin: 80 12:17:40 -1468.366853 0.0375 MDMin: 81 12:17:40 -1468.366902 0.0374 MDMin: 82 12:17:41 -1468.366949 0.0373 MDMin: 83 12:17:42 -1468.367061 0.0372 MDMin: 84 12:17:43 -1468.367234 0.0370 MDMin: 85 12:17:44 -1468.367380 0.0367 MDMin: 86 12:17:46 -1468.367424 0.0367 MDMin: 87 12:17:46 -1468.367493 0.0365 MDMin: 88 12:17:47 -1468.367617 0.0362 MDMin: 89 12:17:48 -1468.367746 0.0359 MDMin: 90 12:17:49 -1468.367801 0.0357 MDMin: 91 12:17:51 -1468.367846 0.0356 MDMin: 92 12:17:52 -1468.367948 0.0352 MDMin: 93 12:17:53 -1468.368099 0.0346 MDMin: 94 12:17:53 -1468.367692 0.1624 MDMin: 95 12:17:54 -1468.367572 0.1566 MDMin: 96 12:17:55 -1468.367304 0.1380 MDMin: 97 12:17:56 -1468.366955 0.1149 MDMin: 98 12:17:57 -1468.366785 0.1056 MDMin: 99 12:17:58 -1468.366638 0.0975 MDMin: 100 12:17:58 -1468.366318 0.0870 MDMin: 101 12:17:59 -1468.365871 0.1025 MDMin: 102 12:18:00 -1468.365587 0.1150 MDMin: 103 12:18:01 -1468.365462 0.1210 MDMin: 104 12:18:02 -1468.365207 0.1333 MDMin: 105 12:18:03 -1468.364844 0.1509 MDMin: 106 12:18:04 -1468.364560 0.2249 MDMin: 107 12:18:04 -1468.364430 0.1716 MDMin: 108 12:18:05 -1468.364308 0.1774 MDMin: 109 12:18:06 -1468.364112 0.2111 MDMin: 110 12:18:07 -1468.363906 0.3322 MDMin: 111 12:18:08 -1468.363767 0.4162 MDMin: 112 12:18:09 -1468.363668 0.4287 MDMin: 113 12:18:10 -1468.363553 0.5104 MDMin: 114 12:18:11 -1468.363419 0.5796 MDMin: 115 12:18:12 -1468.363305 0.6254 MDMin: 116 12:18:13 -1468.363222 0.5584 MDMin: 117 12:18:14 -1468.363137 0.5071 MDMin: 118 12:18:15 -1468.363036 0.4471 MDMin: 119 12:18:15 -1468.362949 0.4729 MDMin: 120 12:18:17 -1468.362886 0.3258 MDMin: 121 12:18:18 -1468.362814 0.2811 MDMin: 122 12:18:19 -1468.362732 0.3349 MDMin: 123 12:18:20 -1468.362668 0.3282 MDMin: 124 12:18:21 -1468.362623 0.1815 MDMin: 125 12:18:21 -1468.362567 0.1751 MDMin: 126 12:18:22 -1468.362505 0.2656 MDMin: 127 12:18:23 -1468.362465 0.2314 MDMin: 128 12:18:24 -1468.362437 0.1065 MDMin: 129 12:18:25 -1468.362398 0.1173 MDMin: 130 12:18:26 -1468.362358 0.2138 MDMin: 131 12:18:27 -1468.362337 0.1634 MDMin: 132 12:18:28 -1468.362326 0.0641 MDMin: 133 12:18:29 -1468.362306 0.0548 MDMin: 134 12:18:30 -1468.362289 0.1468 MDMin: 135 12:18:30 -1468.362286 0.1632 MDMin: 136 12:18:31 -1468.362286 0.0436 MDMin: 137 12:18:32 -1468.362291 0.0459 MDMin: 138 12:18:32 -1468.362308 0.1251 MDMin: 139 12:18:33 -1468.362320 0.0806 MDMin: 140 12:18:34 -1468.362327 0.0356 MDMin: 141 12:18:35 -1468.362352 0.0353 MDMin: 142 12:18:36 -1468.362402 0.0611 MDMin: 143 12:18:38 -1468.362445 0.1205 MDMin: 144 12:18:39 -1468.362459 0.0347 MDMin: 145 12:18:39 -1468.362507 0.0345 MDMin: 146 12:18:40 -1468.362588 0.0539 MDMin: 147 12:18:41 -1468.362652 0.1147 MDMin: 148 12:18:42 -1468.362673 0.0340 MDMin: 149 12:18:43 -1468.362734 0.0338 MDMin: 150 12:18:44 -1468.362838 0.0337 MDMin: 151 12:18:45 -1468.362963 0.1157 MDMin: 152 12:18:46 -1468.363003 0.0625 MDMin: 153 12:18:48 -1468.363025 0.0335 MDMin: 154 12:18:48 -1468.363097 0.0334 MDMin: 155 12:18:49 -1468.363203 0.0509 MDMin: 156 12:18:50 -1468.363277 0.0874 MDMin: 157 12:18:50 -1468.363305 0.0333 MDMin: 158 12:18:52 -1468.363379 0.0333 MDMin: 159 12:18:52 -1468.363502 0.0332 MDMin: 160 12:18:54 -1468.363657 0.0411 MDMin: 161 12:18:54 -1468.363731 0.0613 MDMin: 162 12:18:55 -1468.363755 0.0329 MDMin: 163 12:18:55 -1468.363840 0.0327 MDMin: 164 12:18:56 -1468.363922 0.0365 MDMin: 165 12:18:56 -1468.363974 0.0324 MDMin: 166 12:18:57 -1468.364026 0.0323 MDMin: 167 12:18:58 -1468.364096 0.0337 MDMin: 168 12:18:59 -1468.364165 0.0469 MDMin: 169 12:19:00 -1468.364212 0.0316 MDMin: 170 12:19:01 -1468.364260 0.0315 MDMin: 171 12:19:01 -1468.364327 0.0312 MDMin: 172 12:19:02 -1468.364396 0.0391 MDMin: 173 12:19:03 -1468.364445 0.0306 MDMin: 174 12:19:04 -1468.364491 0.0303 MDMin: 175 12:19:04 -1468.364554 0.0300 MDMin: 176 12:19:05 -1468.364625 0.0346 MDMin: 177 12:19:06 -1468.364674 0.0293 MDMin: 178 12:19:06 -1468.364716 0.0290 MDMin: 179 12:19:07 -1468.364777 0.0286 MDMin: 180 12:19:08 -1468.364847 0.0314 MDMin: 181 12:19:09 -1468.364897 0.0292 MDMin: 182 12:19:09 -1468.364745 0.1715 MDMin: 183 12:19:10 -1468.364679 0.1780 MDMin: 184 12:19:11 -1468.364500 0.1742 MDMin: 185 12:19:12 -1468.364162 0.1540 MDMin: 186 12:19:12 -1468.363874 0.2451 MDMin: 187 12:19:13 -1468.363821 0.1361 MDMin: 188 12:19:13 -1468.363604 0.1213 MDMin: 189 12:19:14 -1468.363496 0.1131 MDMin: 190 12:19:15 -1468.363436 0.1085 MDMin: 191 12:19:15 -1468.363296 0.0969 MDMin: 192 12:19:16 -1468.363082 0.0787 MDMin: 193 12:19:16 -1468.362855 0.0890 MDMin: 194 12:19:18 -1468.362744 0.1401 MDMin: 195 12:19:18 -1468.362719 0.0580 MDMin: 196 12:19:19 -1468.362633 0.0692 MDMin: 197 12:19:20 -1468.362523 0.0932 MDMin: 198 12:19:21 -1468.362412 0.1398 MDMin: 199 12:19:21 -1468.362215 0.2676 MDMin: 200 12:19:22 -1468.361777 0.5785 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.623999 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5054759005831784 Migration Energy: 1.2205252082612787 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:19:27 -2874.930392 3.3984 MDMin: 1 12:19:28 -2875.692380 1.8304 MDMin: 2 12:19:29 -2876.070493 1.0590 MDMin: 3 12:19:30 -2876.140500 0.5662 MDMin: 4 12:19:31 -2876.183461 0.5385 MDMin: 5 12:19:32 -2876.202685 0.3075 MDMin: 6 12:19:32 -2876.218388 0.2548 MDMin: 7 12:19:33 -2876.227737 0.5850 MDMin: 8 12:19:33 -2876.230746 0.2173 MDMin: 9 12:19:34 -2876.233789 0.2133 MDMin: 10 12:19:36 -2876.237410 0.2032 MDMin: 11 12:19:37 -2876.239811 0.1934 MDMin: 12 12:19:38 -2876.240893 0.1868 MDMin: 13 12:19:39 -2876.242410 0.1740 MDMin: 14 12:19:41 -2876.244100 0.1746 MDMin: 15 12:19:42 -2876.245013 0.1616 MDMin: 16 12:19:43 -2876.245511 0.1297 MDMin: 17 12:19:44 -2876.246429 0.1106 MDMin: 18 12:19:46 -2876.247523 0.1550 MDMin: 19 12:19:46 -2876.248048 0.1519 MDMin: 20 12:19:48 -2876.248267 0.4460 MDMin: 21 12:19:49 -2876.248611 0.3451 MDMin: 22 12:19:50 -2876.249219 0.1883 MDMin: 23 12:19:50 -2876.250049 0.0693 MDMin: 24 12:19:51 -2876.250547 0.1728 MDMin: 25 12:19:53 -2876.250615 0.1769 MDMin: 26 12:19:53 -2876.250868 0.2719 MDMin: 27 12:19:54 -2876.251064 0.3640 MDMin: 28 12:19:56 -2876.251170 0.4197 MDMin: 29 12:19:57 -2876.251263 0.4601 MDMin: 30 12:19:58 -2876.251395 0.4919 MDMin: 31 12:19:59 -2876.251539 0.4816 MDMin: 32 12:20:00 -2876.251636 0.4507 MDMin: 33 12:20:02 -2876.251711 0.4192 MDMin: 34 12:20:03 -2876.251829 0.3622 MDMin: 35 12:20:04 -2876.251972 0.2930 MDMin: 36 12:20:06 -2876.252064 0.2549 MDMin: 37 12:20:07 -2876.252134 0.2294 MDMin: 38 12:20:08 -2876.252256 0.1892 MDMin: 39 12:20:09 -2876.252416 0.1931 MDMin: 40 12:20:10 -2876.252538 0.2474 MDMin: 41 12:20:11 -2876.252620 0.2934 MDMin: 42 12:20:12 -2876.252726 0.3554 MDMin: 43 12:20:12 -2876.252865 0.4259 MDMin: 44 12:20:13 -2876.252995 0.4606 MDMin: 45 12:20:14 -2876.253088 0.4621 MDMin: 46 12:20:15 -2876.253183 0.4479 MDMin: 47 12:20:15 -2876.253312 0.4139 MDMin: 48 12:20:17 -2876.253442 0.3753 MDMin: 49 12:20:18 -2876.253536 0.3491 MDMin: 50 12:20:19 -2876.253637 0.3222 MDMin: 51 12:20:20 -2876.253777 0.2876 MDMin: 52 12:20:21 -2876.253915 0.2580 MDMin: 53 12:20:22 -2876.254011 0.2398 MDMin: 54 12:20:23 -2876.254121 0.2205 MDMin: 55 12:20:24 -2876.254275 0.1960 MDMin: 56 12:20:25 -2876.254419 0.1759 MDMin: 57 12:20:26 -2876.254517 0.1637 MDMin: 58 12:20:27 -2876.254637 0.1500 MDMin: 59 12:20:28 -2876.254804 0.1326 MDMin: 60 12:20:29 -2876.254952 0.1191 MDMin: 61 12:20:29 -2876.255048 0.1113 MDMin: 62 12:20:31 -2876.255180 0.1013 MDMin: 63 12:20:32 -2876.255361 0.0890 MDMin: 64 12:20:33 -2876.255507 0.0804 MDMin: 65 12:20:34 -2876.255598 0.0755 MDMin: 66 12:20:35 -2876.255745 0.0682 MDMin: 67 12:20:36 -2876.255949 0.0592 MDMin: 68 12:20:37 -2876.256092 0.0538 MDMin: 69 12:20:37 -2876.256173 0.0511 MDMin: 70 12:20:38 -2876.256342 0.0457 MDMin: 71 12:20:39 -2876.256597 0.0436 MDMin: 72 12:20:40 -2876.256765 0.0451 MDMin: 73 12:20:41 -2876.256832 0.0427 MDMin: 74 12:20:42 -2876.257030 0.0420 MDMin: 75 12:20:43 -2876.257359 0.0409 MDMin: 76 12:20:44 -2876.257720 0.0412 MDMin: 77 12:20:45 -2876.257812 0.0396 MDMin: 78 12:20:47 -2876.257872 0.0395 MDMin: 79 12:20:47 -2876.258061 0.0390 MDMin: 80 12:20:48 -2876.258370 0.0384 MDMin: 81 12:20:50 -2876.258681 0.0378 MDMin: 82 12:20:51 -2876.258768 0.0377 MDMin: 83 12:20:52 -2876.258846 0.0376 MDMin: 84 12:20:53 -2876.259040 0.0373 MDMin: 85 12:20:54 -2876.259348 0.0370 MDMin: 86 12:20:55 -2876.259649 0.0399 MDMin: 87 12:20:56 -2876.259733 0.0366 MDMin: 88 12:20:57 -2876.259807 0.0365 MDMin: 89 12:20:57 -2876.259994 0.0364 MDMin: 90 12:20:58 -2876.260289 0.0362 MDMin: 91 12:20:59 -2876.260558 0.1035 MDMin: 92 12:21:00 -2876.260634 0.0359 MDMin: 93 12:21:01 -2876.260693 0.0359 MDMin: 94 12:21:02 -2876.260864 0.0357 MDMin: 95 12:21:04 -2876.261148 0.0355 MDMin: 96 12:21:04 -2876.260541 0.1567 MDMin: 97 12:21:05 -2876.260306 0.1442 MDMin: 98 12:21:06 -2876.259945 0.1857 MDMin: 99 12:21:07 -2876.259673 0.2049 MDMin: 100 12:21:07 -2876.259505 0.0985 MDMin: 101 12:21:08 -2876.259172 0.0837 MDMin: 102 12:21:09 -2876.258688 0.1726 MDMin: 103 12:21:10 -2876.258379 0.2017 MDMin: 104 12:21:11 -2876.258212 0.0798 MDMin: 105 12:21:12 -2876.257857 0.0851 MDMin: 106 12:21:13 -2876.257337 0.1450 MDMin: 107 12:21:14 -2876.256975 0.2476 MDMin: 108 12:21:15 -2876.256803 0.1035 MDMin: 109 12:21:16 -2876.256559 0.1085 MDMin: 110 12:21:17 -2876.256190 0.1461 MDMin: 111 12:21:18 -2876.255861 0.2648 MDMin: 112 12:21:18 -2876.255659 0.2099 MDMin: 113 12:21:19 -2876.255476 0.1988 MDMin: 114 12:21:19 -2876.255222 0.2517 MDMin: 115 12:21:20 -2876.254952 0.3470 MDMin: 116 12:21:22 -2876.254743 0.4201 MDMin: 117 12:21:23 -2876.254576 0.4822 MDMin: 118 12:21:24 -2876.254396 0.5495 MDMin: 119 12:21:24 -2876.254202 0.5842 MDMin: 120 12:21:25 -2876.254034 0.5669 MDMin: 121 12:21:26 -2876.253902 0.5264 MDMin: 122 12:21:26 -2876.253766 0.4701 MDMin: 123 12:21:27 -2876.253613 0.4098 MDMin: 124 12:21:28 -2876.253482 0.4002 MDMin: 125 12:21:28 -2876.253379 0.3036 MDMin: 126 12:21:29 -2876.253263 0.2613 MDMin: 127 12:21:30 -2876.253136 0.3027 MDMin: 128 12:21:31 -2876.253036 0.2752 MDMin: 129 12:21:32 -2876.252958 0.1699 MDMin: 130 12:21:32 -2876.252864 0.1710 MDMin: 131 12:21:33 -2876.252761 0.2366 MDMin: 132 12:21:34 -2876.252688 0.1935 MDMin: 133 12:21:34 -2876.252629 0.1002 MDMin: 134 12:21:35 -2876.252549 0.1203 MDMin: 135 12:21:35 -2876.252464 0.1884 MDMin: 136 12:21:36 -2876.252411 0.1352 MDMin: 137 12:21:36 -2876.252370 0.0588 MDMin: 138 12:21:37 -2876.252307 0.0770 MDMin: 139 12:21:38 -2876.252238 0.1477 MDMin: 140 12:21:39 -2876.252203 0.1045 MDMin: 141 12:21:40 -2876.252179 0.0366 MDMin: 142 12:21:41 -2876.252136 0.0354 MDMin: 143 12:21:41 -2876.252082 0.0931 MDMin: 144 12:21:42 -2876.252056 0.1330 MDMin: 145 12:21:43 -2876.252048 0.0347 MDMin: 146 12:21:44 -2876.252025 0.0344 MDMin: 147 12:21:45 -2876.252007 0.0879 MDMin: 148 12:21:46 -2876.252002 0.0899 MDMin: 149 12:21:47 -2876.252001 0.0338 MDMin: 150 12:21:47 -2876.252001 0.0335 MDMin: 151 12:21:48 -2876.252011 0.0649 MDMin: 152 12:21:49 -2876.252021 0.0918 MDMin: 153 12:21:50 -2876.252026 0.0330 MDMin: 154 12:21:51 -2876.252044 0.0328 MDMin: 155 12:21:52 -2876.252080 0.0435 MDMin: 156 12:21:53 -2876.252116 0.1091 MDMin: 157 12:21:53 -2876.252128 0.0325 MDMin: 158 12:21:54 -2876.252155 0.0324 MDMin: 159 12:21:55 -2876.252205 0.0324 MDMin: 160 12:21:55 -2876.252267 0.0717 MDMin: 161 12:21:56 -2876.252292 0.0410 MDMin: 162 12:21:57 -2876.252307 0.0323 MDMin: 163 12:21:58 -2876.252350 0.0323 MDMin: 164 12:21:59 -2876.252424 0.0323 MDMin: 165 12:22:00 -2876.252522 0.0551 MDMin: 166 12:22:00 -2876.252566 0.0729 MDMin: 167 12:22:01 -2876.252581 0.0322 MDMin: 168 12:22:02 -2876.252637 0.0321 MDMin: 169 12:22:03 -2876.252694 0.0499 MDMin: 170 12:22:04 -2876.252724 0.0319 MDMin: 171 12:22:04 -2876.252755 0.0319 MDMin: 172 12:22:05 -2876.252807 0.0317 MDMin: 173 12:22:05 -2876.252867 0.0446 MDMin: 174 12:22:06 -2876.252903 0.0354 MDMin: 175 12:22:07 -2876.252930 0.0312 MDMin: 176 12:22:07 -2876.252979 0.0310 MDMin: 177 12:22:08 -2876.253046 0.0367 MDMin: 178 12:22:09 -2876.253093 0.0482 MDMin: 179 12:22:10 -2876.253116 0.0302 MDMin: 180 12:22:10 -2876.253165 0.0299 MDMin: 181 12:22:11 -2876.253240 0.0294 MDMin: 182 12:22:12 -2876.253310 0.0590 MDMin: 183 12:22:12 -2876.253334 0.0287 MDMin: 184 12:22:13 -2876.253369 0.0284 MDMin: 185 12:22:13 -2876.253428 0.0279 MDMin: 186 12:22:14 -2876.253144 0.1852 MDMin: 187 12:22:14 -2876.253104 0.1910 MDMin: 188 12:22:15 -2876.252991 0.1857 MDMin: 189 12:22:16 -2876.252801 0.1671 MDMin: 190 12:22:16 -2876.252714 0.1605 MDMin: 191 12:22:17 -2876.252677 0.1574 MDMin: 192 12:22:18 -2876.252556 0.1451 MDMin: 193 12:22:18 -2876.252416 0.1279 MDMin: 194 12:22:19 -2876.252351 0.1191 MDMin: 195 12:22:19 -2876.252319 0.1145 MDMin: 196 12:22:20 -2876.252238 0.1018 MDMin: 197 12:22:20 -2876.252119 0.0815 MDMin: 198 12:22:21 -2876.252004 0.0578 MDMin: 199 12:22:21 -2876.251956 0.1943 MDMin: 200 12:22:22 -2876.251985 0.0927 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.516905 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5030329326123137 Migration Energy: 1.2100630389895741 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:22:26 -4975.209002 3.4039 MDMin: 1 12:22:27 -4975.972944 1.8312 MDMin: 2 12:22:28 -4976.350769 1.0513 MDMin: 3 12:22:29 -4976.421096 0.5707 MDMin: 4 12:22:29 -4976.464051 0.5304 MDMin: 5 12:22:31 -4976.483306 0.3181 MDMin: 6 12:22:31 -4976.499163 0.2299 MDMin: 7 12:22:32 -4976.508657 0.5774 MDMin: 8 12:22:33 -4976.511775 0.1890 MDMin: 9 12:22:34 -4976.514840 0.1859 MDMin: 10 12:22:35 -4976.518534 0.1794 MDMin: 11 12:22:36 -4976.521035 0.1749 MDMin: 12 12:22:37 -4976.522167 0.1718 MDMin: 13 12:22:38 -4976.523727 0.1654 MDMin: 14 12:22:39 -4976.525496 0.4279 MDMin: 15 12:22:40 -4976.526289 0.2962 MDMin: 16 12:22:41 -4976.527206 0.1787 MDMin: 17 12:22:42 -4976.527931 0.1468 MDMin: 18 12:22:43 -4976.528410 0.0925 MDMin: 19 12:22:44 -4976.529014 0.0765 MDMin: 20 12:22:45 -4976.529701 0.1211 MDMin: 21 12:22:46 -4976.530157 0.1067 MDMin: 22 12:22:47 -4976.530473 0.0891 MDMin: 23 12:22:48 -4976.530925 0.1255 MDMin: 24 12:22:48 -4976.531432 0.1775 MDMin: 25 12:22:49 -4976.531764 0.2207 MDMin: 26 12:22:50 -4976.531991 0.2545 MDMin: 27 12:22:51 -4976.532295 0.3014 MDMin: 28 12:22:51 -4976.532645 0.3523 MDMin: 29 12:22:52 -4976.532902 0.3817 MDMin: 30 12:22:53 -4976.533074 0.3940 MDMin: 31 12:22:53 -4976.533278 0.3979 MDMin: 32 12:22:54 -4976.533519 0.3863 MDMin: 33 12:22:55 -4976.533715 0.3649 MDMin: 34 12:22:56 -4976.533855 0.3445 MDMin: 35 12:22:56 -4976.534009 0.3178 MDMin: 36 12:22:57 -4976.534191 0.3410 MDMin: 37 12:22:57 -4976.534354 0.4341 MDMin: 38 12:22:58 -4976.534480 0.5095 MDMin: 39 12:22:59 -4976.534599 0.5593 MDMin: 40 12:23:00 -4976.534729 0.5673 MDMin: 41 12:23:00 -4976.534850 0.5313 MDMin: 42 12:23:01 -4976.534945 0.4860 MDMin: 43 12:23:02 -4976.535039 0.4369 MDMin: 44 12:23:03 -4976.535148 0.3800 MDMin: 45 12:23:04 -4976.535248 0.3327 MDMin: 46 12:23:04 -4976.535325 0.3005 MDMin: 47 12:23:05 -4976.535410 0.2683 MDMin: 48 12:23:05 -4976.535511 0.2337 MDMin: 49 12:23:06 -4976.535598 0.2079 MDMin: 50 12:23:07 -4976.535663 0.1906 MDMin: 51 12:23:08 -4976.535744 0.1706 MDMin: 52 12:23:09 -4976.535842 0.1491 MDMin: 53 12:23:09 -4976.535917 0.1344 MDMin: 54 12:23:10 -4976.535973 0.1244 MDMin: 55 12:23:11 -4976.536054 0.1110 MDMin: 56 12:23:12 -4976.536151 0.0965 MDMin: 57 12:23:12 -4976.536218 0.0878 MDMin: 58 12:23:13 -4976.536266 0.0820 MDMin: 59 12:23:14 -4976.536348 0.0728 MDMin: 60 12:23:15 -4976.536452 0.0623 MDMin: 61 12:23:15 -4976.536515 0.0568 MDMin: 62 12:23:16 -4976.536554 0.0537 MDMin: 63 12:23:17 -4976.536637 0.0474 MDMin: 64 12:23:18 -4976.536762 0.0449 MDMin: 65 12:23:18 -4976.536843 0.0492 MDMin: 66 12:23:19 -4976.536873 0.0441 MDMin: 67 12:23:20 -4976.536961 0.0434 MDMin: 68 12:23:20 -4976.537104 0.0424 MDMin: 69 12:23:21 -4976.537271 0.0414 MDMin: 70 12:23:22 -4976.537321 0.0411 MDMin: 71 12:23:22 -4976.537346 0.0410 MDMin: 72 12:23:23 -4976.537430 0.0405 MDMin: 73 12:23:23 -4976.537548 0.0400 MDMin: 74 12:23:24 -4976.537621 0.0397 MDMin: 75 12:23:25 -4976.537649 0.0396 MDMin: 76 12:23:25 -4976.537732 0.0393 MDMin: 77 12:23:26 -4976.537858 0.0389 MDMin: 78 12:23:26 -4976.537964 0.0386 MDMin: 79 12:23:27 -4976.537995 0.0386 MDMin: 80 12:23:28 -4976.538064 0.0384 MDMin: 81 12:23:28 -4976.538176 0.0381 MDMin: 82 12:23:29 -4976.538299 0.0379 MDMin: 83 12:23:30 -4976.538346 0.0377 MDMin: 84 12:23:30 -4976.538376 0.0376 MDMin: 85 12:23:31 -4976.538453 0.0374 MDMin: 86 12:23:31 -4976.538576 0.0370 MDMin: 87 12:23:32 -4976.538716 0.0430 MDMin: 88 12:23:32 -4976.538757 0.0363 MDMin: 89 12:23:33 -4976.538780 0.0362 MDMin: 90 12:23:33 -4976.538852 0.0358 MDMin: 91 12:23:34 -4976.538960 0.0352 MDMin: 92 12:23:34 -4976.538755 0.1648 MDMin: 93 12:23:35 -4976.538658 0.1611 MDMin: 94 12:23:35 -4976.538443 0.1473 MDMin: 95 12:23:36 -4976.538161 0.1289 MDMin: 96 12:23:37 -4976.538020 0.1211 MDMin: 97 12:23:37 -4976.537906 0.1143 MDMin: 98 12:23:38 -4976.537661 0.0969 MDMin: 99 12:23:39 -4976.537317 0.1199 MDMin: 100 12:23:39 -4976.537078 0.1445 MDMin: 101 12:23:40 -4976.536978 0.1561 MDMin: 102 12:23:40 -4976.536820 0.1747 MDMin: 103 12:23:41 -4976.536597 0.2005 MDMin: 104 12:23:41 -4976.536413 0.2207 MDMin: 105 12:23:42 -4976.536318 0.2299 MDMin: 106 12:23:42 -4976.536232 0.2368 MDMin: 107 12:23:43 -4976.536111 0.2429 MDMin: 108 12:23:44 -4976.535992 0.2768 MDMin: 109 12:23:44 -4976.535913 0.3581 MDMin: 110 12:23:45 -4976.535855 0.4373 MDMin: 111 12:23:45 -4976.535793 0.5294 MDMin: 112 12:23:46 -4976.535727 0.5981 MDMin: 113 12:23:46 -4976.535676 0.5908 MDMin: 114 12:23:46 -4976.535642 0.5460 MDMin: 115 12:23:47 -4976.535613 0.4848 MDMin: 116 12:23:47 -4976.535584 0.4063 MDMin: 117 12:23:48 -4976.535565 0.3413 MDMin: 118 12:23:48 -4976.535555 0.3004 MDMin: 119 12:23:49 -4976.535549 0.2597 MDMin: 120 12:23:49 -4976.535550 0.2168 MDMin: 121 12:23:49 -4976.535558 0.1970 MDMin: 122 12:23:50 -4976.535568 0.1680 MDMin: 123 12:23:50 -4976.535587 0.1466 MDMin: 124 12:23:50 -4976.535618 0.2098 MDMin: 125 12:23:51 -4976.535647 0.2083 MDMin: 126 12:23:51 -4976.535672 0.1004 MDMin: 127 12:23:52 -4976.535715 0.1137 MDMin: 128 12:23:52 -4976.535777 0.2042 MDMin: 129 12:23:52 -4976.535822 0.1688 MDMin: 130 12:23:53 -4976.535855 0.0618 MDMin: 131 12:23:53 -4976.535926 0.0636 MDMin: 132 12:23:53 -4976.536036 0.1588 MDMin: 133 12:23:54 -4976.536105 0.1623 MDMin: 134 12:23:54 -4976.536136 0.0379 MDMin: 135 12:23:54 -4976.536241 0.0375 MDMin: 136 12:23:55 -4976.536413 0.0995 MDMin: 137 12:23:55 -4976.536530 0.1758 MDMin: 138 12:23:55 -4976.536567 0.0362 MDMin: 139 12:23:56 -4976.536705 0.0579 MDMin: 140 12:23:56 -4976.536846 0.1162 MDMin: 141 12:23:56 -4976.536909 0.0386 MDMin: 142 12:23:57 -4976.536986 0.0349 MDMin: 143 12:23:57 -4976.537123 0.0405 MDMin: 144 12:23:57 -4976.537279 0.0838 MDMin: 145 12:23:58 -4976.537364 0.0541 MDMin: 146 12:23:58 -4976.537430 0.0339 MDMin: 147 12:23:58 -4976.537563 0.0337 MDMin: 148 12:23:59 -4976.537752 0.0591 MDMin: 149 12:23:59 -4976.537882 0.0830 MDMin: 150 12:23:59 -4976.537940 0.0332 MDMin: 151 12:24:00 -4976.538077 0.0330 MDMin: 152 12:24:00 -4976.538304 0.0329 MDMin: 153 12:24:00 -4976.538564 0.0869 MDMin: 154 12:24:01 -4976.538654 0.0557 MDMin: 155 12:24:01 -4976.538699 0.0326 MDMin: 156 12:24:01 -4976.538846 0.0326 MDMin: 157 12:24:02 -4976.539056 0.0465 MDMin: 158 12:24:02 -4976.539205 0.0795 MDMin: 159 12:24:02 -4976.539261 0.0325 MDMin: 160 12:24:03 -4976.539401 0.0324 MDMin: 161 12:24:03 -4976.539631 0.0324 MDMin: 162 12:24:03 -4976.539939 0.0403 MDMin: 163 12:24:03 -4976.540141 0.1122 MDMin: 164 12:24:04 -4976.540183 0.0320 MDMin: 165 12:24:04 -4976.540351 0.0493 MDMin: 166 12:24:04 -4976.540447 0.0434 MDMin: 167 12:24:05 -4976.540505 0.0316 MDMin: 168 12:24:05 -4976.540629 0.0314 MDMin: 169 12:24:05 -4976.540641 0.1438 MDMin: 170 12:24:06 -4976.540523 0.1491 MDMin: 171 12:24:06 -4976.540247 0.1473 MDMin: 172 12:24:06 -4976.539829 0.1728 MDMin: 173 12:24:06 -4976.539643 0.1372 MDMin: 174 12:24:07 -4976.539540 0.1354 MDMin: 175 12:24:07 -4976.539233 0.1285 MDMin: 176 12:24:07 -4976.538764 0.1146 MDMin: 177 12:24:08 -4976.538347 0.1819 MDMin: 178 12:24:08 -4976.538217 0.0957 MDMin: 179 12:24:08 -4976.538049 0.0896 MDMin: 180 12:24:09 -4976.537774 0.0791 MDMin: 181 12:24:09 -4976.537466 0.1181 MDMin: 182 12:24:09 -4976.537261 0.1590 MDMin: 183 12:24:09 -4976.537156 0.0942 MDMin: 184 12:24:10 -4976.537005 0.1161 MDMin: 185 12:24:10 -4976.536806 0.1548 MDMin: 186 12:24:10 -4976.536595 0.2075 MDMin: 187 12:24:11 -4976.536454 0.2583 MDMin: 188 12:24:11 -4976.536380 0.3060 MDMin: 189 12:24:11 -4976.536237 0.3572 MDMin: 190 12:24:11 -4976.535955 0.3967 MDMin: 191 12:24:12 -4976.535613 0.4101 MDMin: 192 12:24:12 -4976.535621 0.4076 MDMin: 193 12:24:12 -4976.535500 0.3957 MDMin: 194 12:24:13 -4976.534978 0.3753 MDMin: 195 12:24:13 -4976.534726 0.3967 MDMin: 196 12:24:13 -4976.535494 0.3372 MDMin: 197 12:24:13 -4976.535689 0.3186 MDMin: 198 12:24:14 -4976.535650 0.3590 MDMin: 199 12:24:14 -4976.535644 0.4275 MDMin: 200 12:24:14 -4976.535728 0.3267 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.811340 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5021048562721262 Migration Energy: 1.1965565623631846 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2205252082612787, 1.5054759005831784] [5, 1.2100630389895741, 1.5030329326123137] [6, 1.1965565623631846, 1.5021048562721262] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2205252082612787, 1.2100630389895741] Fitting Results: (array([1.19908634, 1.37208777]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2100630389895741, 1.1965565623631846] Fitting Results: (array([1.17800371, 4.00741614]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2205252082612787, 1.2100630389895741, 1.1965565623631846] Fitting Results: (array([1.18981397, 2.04224634]), array([2.40902667e-05]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.5054759005831784, 1.5030329326123137] Fitting Results: (array([1.50046982, 0.32038924]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5030329326123137, 1.5021048562721262] Fitting Results: (array([1.50083003, 0.27536331]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5054759005831784, 1.5030329326123137, 1.5021048562721262] Fitting Results: (array([1.50062824, 0.30893924]), array([7.03230282e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.178003709854408, 0.01181025539150049] Vacancy Formation Energy: [1.5008300261345062, 0.00020178425075778605] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.178003709854408 "source-unit" "eV" "source-std-uncert-value" 0.01181025539150049 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715263605122 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.5008300261345062 "source-unit" "eV" "source-std-uncert-value" 0.00020178425075778605 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715263605122 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.080000007781212 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9173715263605122 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9173715263605122 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } ]