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: Cs LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 bcc [5.371355056762696] 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 10:20:55 -821.249266 2.1091 MDMin: 1 10:20:56 -821.705463 1.4032 MDMin: 2 10:20:56 -822.193847 0.3937 MDMin: 3 10:20:57 -822.373666 0.2656 MDMin: 4 10:20:57 -822.468244 0.2165 MDMin: 5 10:20:58 -822.521068 0.2188 MDMin: 6 10:20:59 -822.552288 0.1283 MDMin: 7 10:21:00 -822.579965 0.1086 MDMin: 8 10:21:00 -822.610418 0.0871 MDMin: 9 10:21:02 -822.637055 0.0675 MDMin: 10 10:21:03 -822.636344 0.1651 MDMin: 11 10:21:05 -822.659172 0.0602 MDMin: 12 10:21:07 -822.663397 0.0582 MDMin: 13 10:21:07 -822.667435 0.0564 MDMin: 14 10:21:08 -822.670093 0.0551 MDMin: 15 10:21:10 -822.672027 0.0543 MDMin: 16 10:21:11 -822.674456 0.0539 MDMin: 17 10:21:12 -822.675810 0.0534 MDMin: 18 10:21:13 -822.677204 0.0529 MDMin: 19 10:21:15 -822.678292 0.0529 MDMin: 20 10:21:16 -822.678893 0.0876 MDMin: 21 10:21:18 -822.679862 0.0528 MDMin: 22 10:21:19 -822.680292 0.0533 MDMin: 23 10:21:20 -822.680768 0.0548 MDMin: 24 10:21:21 -822.681233 0.0568 MDMin: 25 10:21:22 -822.681583 0.0779 MDMin: 26 10:21:24 -822.681795 0.0604 MDMin: 27 10:21:25 -822.681963 0.0618 MDMin: 28 10:21:26 -822.682145 0.0639 MDMin: 29 10:21:27 -822.682346 0.0665 MDMin: 30 10:21:28 -822.682531 0.0743 MDMin: 31 10:21:29 -822.682634 0.0711 MDMin: 32 10:21:30 -822.682714 0.0725 MDMin: 33 10:21:31 -822.682799 0.0740 MDMin: 34 10:21:32 -822.682890 0.0757 MDMin: 35 10:21:33 -822.682986 0.0766 MDMin: 36 10:21:34 -822.683043 0.0839 MDMin: 37 10:21:36 -822.683086 0.0925 MDMin: 38 10:21:37 -822.683126 0.1029 MDMin: 39 10:21:39 -822.683171 0.1152 MDMin: 40 10:21:41 -822.683220 0.1271 MDMin: 41 10:21:42 -822.683254 0.1346 MDMin: 42 10:21:44 -822.683277 0.1366 MDMin: 43 10:21:46 -822.683295 0.1388 MDMin: 44 10:21:47 -822.683323 0.1368 MDMin: 45 10:21:48 -822.683348 0.1334 MDMin: 46 10:21:50 -822.683369 0.1239 MDMin: 47 10:21:51 -822.683379 0.1211 MDMin: 48 10:21:53 -822.683391 0.1125 MDMin: 49 10:21:54 -822.683410 0.1031 MDMin: 50 10:21:55 -822.683426 0.0863 MDMin: 51 10:21:57 -822.683441 0.0809 MDMin: 52 10:21:58 -822.683447 0.0748 MDMin: 53 10:21:59 -822.683455 0.0685 MDMin: 54 10:22:00 -822.683465 0.0604 MDMin: 55 10:22:02 -822.683481 0.0507 MDMin: 56 10:22:03 -822.683492 0.0443 MDMin: 57 10:22:04 -822.683503 0.0840 MDMin: 58 10:22:05 -822.683508 0.0390 MDMin: 59 10:22:06 -822.683513 0.0410 MDMin: 60 10:22:07 -822.683520 0.0442 MDMin: 61 10:22:08 -822.683526 0.0488 MDMin: 62 10:22:10 -822.683532 0.0623 MDMin: 63 10:22:11 -822.683539 0.0935 MDMin: 64 10:22:12 -822.683542 0.0630 MDMin: 65 10:22:13 -822.683546 0.0671 MDMin: 66 10:22:14 -822.683551 0.0731 MDMin: 67 10:22:16 -822.683556 0.0806 MDMin: 68 10:22:17 -822.683561 0.1037 MDMin: 69 10:22:18 -822.683564 0.1083 MDMin: 70 10:22:20 -822.683567 0.1012 MDMin: 71 10:22:21 -822.683570 0.1141 MDMin: 72 10:22:22 -822.683574 0.1357 MDMin: 73 10:22:23 -822.683578 0.1604 MDMin: 74 10:22:24 -822.683582 0.1807 MDMin: 75 10:22:25 -822.683585 0.1967 MDMin: 76 10:22:26 -822.683588 0.2079 MDMin: 77 10:22:27 -822.683591 0.2210 MDMin: 78 10:22:28 -822.683594 0.2273 MDMin: 79 10:22:29 -822.683598 0.2319 MDMin: 80 10:22:31 -822.683600 0.2246 MDMin: 81 10:22:32 -822.683603 0.2262 MDMin: 82 10:22:34 -822.683606 0.2119 MDMin: 83 10:22:35 -822.683609 0.2055 MDMin: 84 10:22:37 -822.683612 0.1770 MDMin: 85 10:22:38 -822.683615 0.1760 MDMin: 86 10:22:39 -822.683617 0.1554 MDMin: 87 10:22:40 -822.683621 0.1440 MDMin: 88 10:22:41 -822.683624 0.1127 MDMin: 89 10:22:42 -822.683628 0.1104 MDMin: 90 10:22:42 -822.683630 0.0935 MDMin: 91 10:22:43 -822.683633 0.0864 MDMin: 92 10:22:45 -822.683637 0.0666 MDMin: 93 10:22:46 -822.683642 0.0618 MDMin: 94 10:22:47 -822.683645 0.0481 MDMin: 95 10:22:48 -822.683647 0.0457 MDMin: 96 10:22:49 -822.683651 0.0399 MDMin: 97 10:22:50 -822.683656 0.0341 MDMin: 98 10:22:51 -822.683663 0.0323 MDMin: 99 10:22:52 -822.683674 0.0348 MDMin: 100 10:22:53 -822.683685 0.0877 MDMin: 101 10:22:54 -822.683687 0.0334 MDMin: 102 10:22:55 -822.683692 0.0326 MDMin: 103 10:22:55 -822.683699 0.0322 MDMin: 104 10:22:56 -822.683706 0.0406 MDMin: 105 10:22:58 -822.683711 0.0309 MDMin: 106 10:22:59 -822.683717 0.0302 MDMin: 107 10:23:00 -822.683724 0.0298 MDMin: 108 10:23:02 -822.683733 0.0308 MDMin: 109 10:23:03 -822.683743 0.0312 MDMin: 110 10:23:03 -822.683750 0.0284 MDMin: 111 10:23:04 -822.683757 0.0271 MDMin: 112 10:23:05 -822.683767 0.0260 MDMin: 113 10:23:06 -822.683780 0.0252 MDMin: 114 10:23:06 -822.683793 0.0409 MDMin: 115 10:23:07 -822.683802 0.0241 MDMin: 116 10:23:08 -822.683811 0.0253 MDMin: 117 10:23:09 -822.683823 0.0230 MDMin: 118 10:23:09 -822.683842 0.0327 MDMin: 119 10:23:10 -822.683858 0.0350 MDMin: 120 10:23:11 -822.683867 0.0264 MDMin: 121 10:23:12 -822.683879 0.0234 MDMin: 122 10:23:13 -822.683900 0.0273 MDMin: 123 10:23:13 -822.683926 0.0368 MDMin: 124 10:23:14 -822.683940 0.0378 MDMin: 125 10:23:15 -822.683949 0.0256 MDMin: 126 10:23:16 -822.683969 0.0265 MDMin: 127 10:23:16 -822.684001 0.0249 MDMin: 128 10:23:17 -822.684039 0.0434 MDMin: 129 10:23:17 -822.684068 0.0750 MDMin: 130 10:23:18 -822.684076 0.0232 MDMin: 131 10:23:18 -822.684103 0.0401 MDMin: 132 10:23:19 -822.684122 0.0338 MDMin: 133 10:23:19 -822.684135 0.0287 MDMin: 134 10:23:20 -822.684159 0.0227 MDMin: 135 10:23:21 -822.684186 0.0487 MDMin: 136 10:23:21 -822.684206 0.0452 MDMin: 137 10:23:22 -822.684218 0.0289 MDMin: 138 10:23:23 -822.684244 0.0238 MDMin: 139 10:23:23 -822.684280 0.0630 MDMin: 140 10:23:24 -822.684301 0.0772 MDMin: 141 10:23:24 -822.684313 0.0298 MDMin: 142 10:23:25 -822.684334 0.0233 MDMin: 143 10:23:26 -822.684368 0.0660 MDMin: 144 10:23:27 -822.684391 0.0976 MDMin: 145 10:23:28 -822.684404 0.0380 MDMin: 146 10:23:29 -822.684418 0.0260 MDMin: 147 10:23:29 -822.684448 0.0385 MDMin: 148 10:23:30 -822.684486 0.1100 MDMin: 149 10:23:31 -822.684505 0.1082 MDMin: 150 10:23:32 -822.684526 0.0546 MDMin: 151 10:23:32 -822.684540 0.0303 MDMin: 152 10:23:33 -822.684570 0.0240 MDMin: 153 10:23:34 -822.684616 0.0716 MDMin: 154 10:23:35 -822.684645 0.0962 MDMin: 155 10:23:36 -822.684662 0.0341 MDMin: 156 10:23:36 -822.684680 0.0271 MDMin: 157 10:23:37 -822.684718 0.0485 MDMin: 158 10:23:38 -822.684756 0.1042 MDMin: 159 10:23:39 -822.684780 0.0718 MDMin: 160 10:23:40 -822.684798 0.0396 MDMin: 161 10:23:41 -822.684819 0.0302 MDMin: 162 10:23:42 -822.684860 0.0644 MDMin: 163 10:23:43 -822.684899 0.1020 MDMin: 164 10:23:44 -822.684926 0.0724 MDMin: 165 10:23:45 -822.684947 0.0321 MDMin: 166 10:23:46 -822.684981 0.0536 MDMin: 167 10:23:47 -822.685019 0.0921 MDMin: 168 10:23:48 -822.685051 0.0830 MDMin: 169 10:23:48 -822.685076 0.0315 MDMin: 170 10:23:49 -822.685108 0.0296 MDMin: 171 10:23:50 -822.685164 0.0894 MDMin: 172 10:23:51 -822.685206 0.1141 MDMin: 173 10:23:52 -822.685236 0.0469 MDMin: 174 10:23:53 -822.685263 0.0295 MDMin: 175 10:23:54 -822.685320 0.0598 MDMin: 176 10:23:55 -822.685372 0.1057 MDMin: 177 10:23:55 -822.685411 0.0675 MDMin: 178 10:23:55 -822.685441 0.0259 MDMin: 179 10:23:56 -822.685491 0.0513 MDMin: 180 10:23:57 -822.685557 0.1106 MDMin: 181 10:23:58 -822.685602 0.0866 MDMin: 182 10:23:59 -822.685636 0.0294 MDMin: 183 10:23:59 -822.685685 0.0360 MDMin: 184 10:24:00 -822.685764 0.0934 MDMin: 185 10:24:01 -822.685818 0.0911 MDMin: 186 10:24:01 -822.685859 0.0338 MDMin: 187 10:24:02 -822.685899 0.0339 MDMin: 188 10:24:03 -822.685992 0.0664 MDMin: 189 10:24:03 -822.686077 0.1096 MDMin: 190 10:24:04 -822.686134 0.0675 MDMin: 191 10:24:05 -822.686177 0.0379 MDMin: 192 10:24:06 -822.686253 0.0661 MDMin: 193 10:24:06 -822.686340 0.0963 MDMin: 194 10:24:07 -822.686405 0.0660 MDMin: 195 10:24:08 -822.686453 0.0358 MDMin: 196 10:24:09 -822.686574 0.0301 MDMin: 197 10:24:10 -822.686747 0.0967 MDMin: 198 10:24:10 -822.686827 0.1129 MDMin: 199 10:24:11 -822.686884 0.0389 MDMin: 200 10:24:11 -822.686955 0.0330 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 822.680772 Iterations: 16 Function evaluations: 32 Formation Energy: 2.2296352623504845 Migration Energy: 0.8837780131855197 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:24:14 -1425.017278 2.2037 MDMin: 1 10:24:14 -1425.521036 1.4363 MDMin: 2 10:24:15 -1426.036402 0.4819 MDMin: 3 10:24:16 -1426.224344 0.3359 MDMin: 4 10:24:17 -1426.325075 0.2335 MDMin: 5 10:24:17 -1426.382088 0.2303 MDMin: 6 10:24:18 -1426.415733 0.1675 MDMin: 7 10:24:19 -1426.445869 0.1368 MDMin: 8 10:24:20 -1426.479015 0.0998 MDMin: 9 10:24:20 -1426.507176 0.0894 MDMin: 10 10:24:21 -1426.502947 0.1796 MDMin: 11 10:24:22 -1426.524142 0.1014 MDMin: 12 10:24:23 -1426.535109 0.0597 MDMin: 13 10:24:23 -1426.540322 0.0577 MDMin: 14 10:24:24 -1426.545571 0.0552 MDMin: 15 10:24:25 -1426.551211 0.0522 MDMin: 16 10:24:26 -1426.554819 0.0570 MDMin: 17 10:24:27 -1426.555496 0.0687 MDMin: 18 10:24:28 -1426.561418 0.0459 MDMin: 19 10:24:29 -1426.563144 0.0449 MDMin: 20 10:24:29 -1426.565292 0.0439 MDMin: 21 10:24:30 -1426.567445 0.0432 MDMin: 22 10:24:31 -1426.569042 0.0529 MDMin: 23 10:24:32 -1426.569828 0.0816 MDMin: 24 10:24:33 -1426.570756 0.0441 MDMin: 25 10:24:33 -1426.571407 0.0448 MDMin: 26 10:24:34 -1426.572150 0.0457 MDMin: 27 10:24:35 -1426.572859 0.0468 MDMin: 28 10:24:35 -1426.573389 0.0643 MDMin: 29 10:24:36 -1426.573817 0.0483 MDMin: 30 10:24:37 -1426.574100 0.0486 MDMin: 31 10:24:38 -1426.574439 0.0492 MDMin: 32 10:24:39 -1426.574808 0.0495 MDMin: 33 10:24:39 -1426.575167 0.0559 MDMin: 34 10:24:40 -1426.575418 0.0606 MDMin: 35 10:24:41 -1426.575563 0.0496 MDMin: 36 10:24:42 -1426.575736 0.0516 MDMin: 37 10:24:43 -1426.575955 0.0566 MDMin: 38 10:24:43 -1426.576168 0.0610 MDMin: 39 10:24:44 -1426.576350 0.0703 MDMin: 40 10:24:45 -1426.576455 0.0659 MDMin: 41 10:24:45 -1426.576557 0.0676 MDMin: 42 10:24:46 -1426.576678 0.0685 MDMin: 43 10:24:47 -1426.576819 0.0708 MDMin: 44 10:24:48 -1426.576940 0.0793 MDMin: 45 10:24:49 -1426.577019 0.0758 MDMin: 46 10:24:50 -1426.577086 0.0772 MDMin: 47 10:24:50 -1426.577164 0.0783 MDMin: 48 10:24:51 -1426.577250 0.0841 MDMin: 49 10:24:52 -1426.577333 0.1001 MDMin: 50 10:24:52 -1426.577397 0.1122 MDMin: 51 10:24:53 -1426.577443 0.1205 MDMin: 52 10:24:54 -1426.577494 0.1293 MDMin: 53 10:24:55 -1426.577552 0.1377 MDMin: 54 10:24:55 -1426.577612 0.1424 MDMin: 55 10:24:56 -1426.577656 0.1440 MDMin: 56 10:24:57 -1426.577687 0.1411 MDMin: 57 10:24:58 -1426.577722 0.1381 MDMin: 58 10:24:58 -1426.577765 0.1298 MDMin: 59 10:24:59 -1426.577810 0.1219 MDMin: 60 10:25:00 -1426.577839 0.1103 MDMin: 61 10:25:00 -1426.577858 0.1051 MDMin: 62 10:25:01 -1426.577886 0.0952 MDMin: 63 10:25:02 -1426.577921 0.0855 MDMin: 64 10:25:02 -1426.577958 0.0700 MDMin: 65 10:25:03 -1426.577982 0.0681 MDMin: 66 10:25:04 -1426.577994 0.0591 MDMin: 67 10:25:05 -1426.578014 0.0549 MDMin: 68 10:25:06 -1426.578040 0.0463 MDMin: 69 10:25:06 -1426.578071 0.0436 MDMin: 70 10:25:07 -1426.578099 0.0669 MDMin: 71 10:25:08 -1426.578115 0.0670 MDMin: 72 10:25:08 -1426.578124 0.0376 MDMin: 73 10:25:09 -1426.578138 0.0399 MDMin: 74 10:25:09 -1426.578156 0.0434 MDMin: 75 10:25:10 -1426.578177 0.0484 MDMin: 76 10:25:11 -1426.578199 0.0838 MDMin: 77 10:25:11 -1426.578214 0.1370 MDMin: 78 10:25:12 -1426.578222 0.0632 MDMin: 79 10:25:12 -1426.578232 0.0675 MDMin: 80 10:25:13 -1426.578245 0.0736 MDMin: 81 10:25:13 -1426.578260 0.0811 MDMin: 82 10:25:14 -1426.578275 0.1297 MDMin: 83 10:25:15 -1426.578286 0.1576 MDMin: 84 10:25:15 -1426.578294 0.1104 MDMin: 85 10:25:16 -1426.578304 0.1279 MDMin: 86 10:25:17 -1426.578317 0.1506 MDMin: 87 10:25:18 -1426.578331 0.1740 MDMin: 88 10:25:19 -1426.578345 0.1945 MDMin: 89 10:25:19 -1426.578355 0.2029 MDMin: 90 10:25:20 -1426.578365 0.2116 MDMin: 91 10:25:21 -1426.578378 0.2151 MDMin: 92 10:25:21 -1426.578394 0.2214 MDMin: 93 10:25:22 -1426.578411 0.2052 MDMin: 94 10:25:22 -1426.578423 0.2110 MDMin: 95 10:25:23 -1426.578436 0.1922 MDMin: 96 10:25:24 -1426.578453 0.1890 MDMin: 97 10:25:24 -1426.578476 0.1545 MDMin: 98 10:25:25 -1426.578498 0.1568 MDMin: 99 10:25:25 -1426.578513 0.1314 MDMin: 100 10:25:26 -1426.578533 0.1267 MDMin: 101 10:25:27 -1426.578563 0.0992 MDMin: 102 10:25:27 -1426.578603 0.0950 MDMin: 103 10:25:28 -1426.578635 0.0687 MDMin: 104 10:25:28 -1426.578653 0.0699 MDMin: 105 10:25:29 -1426.578687 0.0599 MDMin: 106 10:25:29 -1426.578743 0.0505 MDMin: 107 10:25:30 -1426.578831 0.0337 MDMin: 108 10:25:30 -1426.578960 0.0674 MDMin: 109 10:25:31 -1426.579054 0.1125 MDMin: 110 10:25:31 -1426.579070 0.0721 MDMin: 111 10:25:32 -1426.579127 0.0378 MDMin: 112 10:25:32 -1426.579194 0.0356 MDMin: 113 10:25:33 -1426.579298 0.0362 MDMin: 114 10:25:34 -1426.579446 0.0450 MDMin: 115 10:25:34 -1426.579614 0.0611 MDMin: 116 10:25:35 -1426.579724 0.0460 MDMin: 117 10:25:35 -1426.579829 0.0356 MDMin: 118 10:25:36 -1426.579994 0.0357 MDMin: 119 10:25:36 -1426.580239 0.0344 MDMin: 120 10:25:37 -1426.580547 0.0610 MDMin: 121 10:25:37 -1426.580784 0.0551 MDMin: 122 10:25:38 -1426.580937 0.0336 MDMin: 123 10:25:38 -1426.581196 0.0326 MDMin: 124 10:25:39 -1426.581610 0.0324 MDMin: 125 10:25:39 -1426.582195 0.0400 MDMin: 126 10:25:40 -1426.582800 0.0849 MDMin: 127 10:25:40 -1426.583090 0.0292 MDMin: 128 10:25:40 -1426.583450 0.0299 MDMin: 129 10:25:41 -1426.584062 0.0284 MDMin: 130 10:25:41 -1426.584906 0.0461 MDMin: 131 10:25:41 -1426.585881 0.0798 MDMin: 132 10:25:42 -1426.586421 0.0516 MDMin: 133 10:25:42 -1426.586935 0.0310 MDMin: 134 10:25:42 -1426.587803 0.0303 MDMin: 135 10:25:43 -1426.589036 0.0477 MDMin: 136 10:25:43 -1426.590459 0.0942 MDMin: 137 10:25:43 -1426.591295 0.0618 MDMin: 138 10:25:44 -1426.592049 0.0325 MDMin: 139 10:25:44 -1426.593282 0.0370 MDMin: 140 10:25:44 -1426.595103 0.0715 MDMin: 141 10:25:45 -1426.596893 0.1262 MDMin: 142 10:25:45 -1426.597910 0.0543 MDMin: 143 10:25:46 -1426.599205 0.0411 MDMin: 144 10:25:46 -1426.601209 0.0679 MDMin: 145 10:25:47 -1426.603586 0.1288 MDMin: 146 10:25:47 -1426.605325 0.0949 MDMin: 147 10:25:48 -1426.606834 0.0502 MDMin: 148 10:25:48 -1426.609079 0.0629 MDMin: 149 10:25:48 -1426.611952 0.1229 MDMin: 150 10:25:49 -1426.614051 0.1229 MDMin: 151 10:25:49 -1426.615766 0.0603 MDMin: 152 10:25:50 -1426.618363 0.0774 MDMin: 153 10:25:50 -1426.621981 0.1283 MDMin: 154 10:25:51 -1426.625323 0.1300 MDMin: 155 10:25:51 -1426.628067 0.0750 MDMin: 156 10:25:51 -1426.631449 0.0813 MDMin: 157 10:25:52 -1426.635767 0.1357 MDMin: 158 10:25:52 -1426.640058 0.1283 MDMin: 159 10:25:52 -1426.644081 0.1035 MDMin: 160 10:25:53 -1426.648856 0.0872 MDMin: 161 10:25:53 -1426.654763 0.1185 MDMin: 162 10:25:54 -1426.661000 0.1167 MDMin: 163 10:25:54 -1426.667011 0.1067 MDMin: 164 10:25:54 -1426.673722 0.0994 MDMin: 165 10:25:55 -1426.681869 0.1130 MDMin: 166 10:25:55 -1426.691036 0.1249 MDMin: 167 10:25:56 -1426.700438 0.1358 MDMin: 168 10:25:56 -1426.710459 0.1120 MDMin: 169 10:25:56 -1426.722075 0.1359 MDMin: 170 10:25:57 -1426.735485 0.1341 MDMin: 171 10:25:57 -1426.750084 0.1649 MDMin: 172 10:25:57 -1426.765657 0.1388 MDMin: 173 10:25:58 -1426.782993 0.1595 MDMin: 174 10:25:58 -1426.802868 0.1462 MDMin: 175 10:25:59 -1426.825285 0.1842 MDMin: 176 10:25:59 -1426.849864 0.1645 MDMin: 177 10:26:00 -1426.876824 0.1936 MDMin: 178 10:26:00 -1426.907048 0.1711 MDMin: 179 10:26:01 -1426.941272 0.2123 MDMin: 180 10:26:01 -1426.979643 0.1946 MDMin: 181 10:26:02 -1427.022130 0.2379 MDMin: 182 10:26:02 -1427.069194 0.2109 MDMin: 183 10:26:03 -1427.121804 0.2569 MDMin: 184 10:26:04 -1427.180853 0.2327 MDMin: 185 10:26:04 -1427.246805 0.2882 MDMin: 186 10:26:04 -1427.319978 0.2603 MDMin: 187 10:26:05 -1427.401006 0.3168 MDMin: 188 10:26:05 -1427.490900 0.2867 MDMin: 189 10:26:06 -1427.590708 0.3481 MDMin: 190 10:26:06 -1427.701124 0.3211 MDMin: 191 10:26:06 -1427.822604 0.3835 MDMin: 192 10:26:07 -1427.952165 0.3803 MDMin: 193 10:26:07 -1428.016319 0.4126 MDMin: 194 10:26:08 -1428.086080 0.4273 MDMin: 195 10:26:08 -1428.161732 0.4464 MDMin: 196 10:26:09 -1428.243267 0.4525 MDMin: 197 10:26:09 -1428.330775 0.4614 MDMin: 198 10:26:10 -1428.419971 0.4641 MDMin: 199 10:26:10 -1428.510244 0.4328 MDMin: 200 10:26:11 -1428.606516 0.4661 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1429.448855 Iterations: 16 Function evaluations: 32 Formation Energy: 1.9147166042378103 Migration Energy: -1.9768496826327464 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:26:15 -2267.813080 2.3017 MDMin: 1 10:26:15 -2268.365765 1.4631 MDMin: 2 10:26:16 -2268.915472 0.7046 MDMin: 3 10:26:17 -2269.115700 0.5232 MDMin: 4 10:26:17 -2269.221775 0.3304 MDMin: 5 10:26:18 -2269.284289 0.3013 MDMin: 6 10:26:19 -2269.321173 0.2600 MDMin: 7 10:26:20 -2269.354127 0.2182 MDMin: 8 10:26:20 -2269.388607 0.1650 MDMin: 9 10:26:21 -2269.411207 0.1411 MDMin: 10 10:26:21 -2269.427070 0.1379 MDMin: 11 10:26:22 -2269.437754 0.1041 MDMin: 12 10:26:22 -2269.447259 0.0945 MDMin: 13 10:26:23 -2269.458809 0.0796 MDMin: 14 10:26:23 -2269.470331 0.0656 MDMin: 15 10:26:23 -2269.476364 0.1210 MDMin: 16 10:26:24 -2269.485525 0.0487 MDMin: 17 10:26:25 -2269.490113 0.0476 MDMin: 18 10:26:25 -2269.495254 0.0452 MDMin: 19 10:26:26 -2269.501105 0.0426 MDMin: 20 10:26:26 -2269.505351 0.0721 MDMin: 21 10:26:27 -2269.507010 0.1043 MDMin: 22 10:26:27 -2269.513380 0.0376 MDMin: 23 10:26:27 -2269.515993 0.0367 MDMin: 24 10:26:28 -2269.519394 0.0366 MDMin: 25 10:26:28 -2269.523218 0.0349 MDMin: 26 10:26:29 -2269.526959 0.0925 MDMin: 27 10:26:29 -2269.528400 0.2084 MDMin: 28 10:26:30 -2269.530594 0.0411 MDMin: 29 10:26:30 -2269.532033 0.0410 MDMin: 30 10:26:31 -2269.533615 0.0537 MDMin: 31 10:26:31 -2269.535169 0.0942 MDMin: 32 10:26:32 -2269.536380 0.1028 MDMin: 33 10:26:32 -2269.537357 0.0475 MDMin: 34 10:26:32 -2269.538245 0.0405 MDMin: 35 10:26:33 -2269.539318 0.0475 MDMin: 36 10:26:33 -2269.540469 0.0862 MDMin: 37 10:26:34 -2269.541438 0.1125 MDMin: 38 10:26:34 -2269.542092 0.0773 MDMin: 39 10:26:35 -2269.542697 0.0453 MDMin: 40 10:26:35 -2269.543420 0.0532 MDMin: 41 10:26:36 -2269.544240 0.0722 MDMin: 42 10:26:37 -2269.544997 0.1103 MDMin: 43 10:26:37 -2269.545555 0.0902 MDMin: 44 10:26:38 -2269.545991 0.0554 MDMin: 45 10:26:38 -2269.546501 0.0488 MDMin: 46 10:26:39 -2269.547089 0.0641 MDMin: 47 10:26:39 -2269.547675 0.0968 MDMin: 48 10:26:40 -2269.548150 0.0975 MDMin: 49 10:26:40 -2269.548495 0.0690 MDMin: 50 10:26:41 -2269.548863 0.0560 MDMin: 51 10:26:41 -2269.549295 0.0676 MDMin: 52 10:26:42 -2269.549737 0.0885 MDMin: 53 10:26:42 -2269.550128 0.1157 MDMin: 54 10:26:43 -2269.550417 0.0769 MDMin: 55 10:26:43 -2269.550693 0.0621 MDMin: 56 10:26:44 -2269.551006 0.0618 MDMin: 57 10:26:45 -2269.551351 0.0889 MDMin: 58 10:26:45 -2269.551664 0.1037 MDMin: 59 10:26:46 -2269.551903 0.0904 MDMin: 60 10:26:46 -2269.552114 0.0632 MDMin: 61 10:26:47 -2269.552353 0.0613 MDMin: 62 10:26:47 -2269.552616 0.0826 MDMin: 63 10:26:48 -2269.552866 0.0974 MDMin: 64 10:26:49 -2269.553062 0.0981 MDMin: 65 10:26:49 -2269.553230 0.0692 MDMin: 66 10:26:50 -2269.553413 0.0711 MDMin: 67 10:26:50 -2269.553616 0.0724 MDMin: 68 10:26:51 -2269.553816 0.1045 MDMin: 69 10:26:52 -2269.553981 0.0978 MDMin: 70 10:26:52 -2269.554117 0.0769 MDMin: 71 10:26:53 -2269.554260 0.0806 MDMin: 72 10:26:53 -2269.554418 0.0849 MDMin: 73 10:26:54 -2269.554578 0.1088 MDMin: 74 10:26:54 -2269.554716 0.1089 MDMin: 75 10:26:55 -2269.554830 0.0989 MDMin: 76 10:26:55 -2269.554942 0.0989 MDMin: 77 10:26:56 -2269.555064 0.1013 MDMin: 78 10:26:56 -2269.555190 0.1091 MDMin: 79 10:26:57 -2269.555305 0.1387 MDMin: 80 10:26:57 -2269.555401 0.1162 MDMin: 81 10:26:58 -2269.555491 0.1029 MDMin: 82 10:26:58 -2269.555585 0.1061 MDMin: 83 10:26:59 -2269.555685 0.1231 MDMin: 84 10:26:59 -2269.555778 0.1524 MDMin: 85 10:27:00 -2269.555858 0.1304 MDMin: 86 10:27:00 -2269.555930 0.1326 MDMin: 87 10:27:01 -2269.556006 0.1378 MDMin: 88 10:27:01 -2269.556087 0.1346 MDMin: 89 10:27:01 -2269.556164 0.1387 MDMin: 90 10:27:02 -2269.556228 0.1285 MDMin: 91 10:27:02 -2269.556287 0.1307 MDMin: 92 10:27:03 -2269.556352 0.1177 MDMin: 93 10:27:03 -2269.556421 0.1184 MDMin: 94 10:27:04 -2269.556484 0.1208 MDMin: 95 10:27:04 -2269.556534 0.1028 MDMin: 96 10:27:05 -2269.556584 0.0872 MDMin: 97 10:27:05 -2269.556643 0.0868 MDMin: 98 10:27:06 -2269.556705 0.0884 MDMin: 99 10:27:06 -2269.556757 0.0788 MDMin: 100 10:27:07 -2269.556799 0.0576 MDMin: 101 10:27:07 -2269.556844 0.0587 MDMin: 102 10:27:07 -2269.556898 0.0578 MDMin: 103 10:27:08 -2269.556955 0.0722 MDMin: 104 10:27:09 -2269.557002 0.0851 MDMin: 105 10:27:09 -2269.557038 0.0523 MDMin: 106 10:27:09 -2269.557079 0.0519 MDMin: 107 10:27:10 -2269.557129 0.0574 MDMin: 108 10:27:11 -2269.557182 0.0926 MDMin: 109 10:27:11 -2269.557227 0.0925 MDMin: 110 10:27:11 -2269.557262 0.0757 MDMin: 111 10:27:12 -2269.557299 0.0555 MDMin: 112 10:27:12 -2269.557345 0.0740 MDMin: 113 10:27:13 -2269.557395 0.0904 MDMin: 114 10:27:14 -2269.557442 0.1299 MDMin: 115 10:27:14 -2269.557480 0.0970 MDMin: 116 10:27:14 -2269.557517 0.0849 MDMin: 117 10:27:15 -2269.557561 0.0776 MDMin: 118 10:27:15 -2269.557612 0.1162 MDMin: 119 10:27:16 -2269.557664 0.1449 MDMin: 120 10:27:16 -2269.557710 0.1538 MDMin: 121 10:27:17 -2269.557753 0.1157 MDMin: 122 10:27:17 -2269.557800 0.1158 MDMin: 123 10:27:17 -2269.557855 0.1318 MDMin: 124 10:27:18 -2269.557916 0.1766 MDMin: 125 10:27:18 -2269.557968 0.2002 MDMin: 126 10:27:19 -2269.558024 0.1792 MDMin: 127 10:27:19 -2269.558080 0.1591 MDMin: 128 10:27:20 -2269.558136 0.1702 MDMin: 129 10:27:20 -2269.558212 0.2102 MDMin: 130 10:27:21 -2269.558285 0.2418 MDMin: 131 10:27:21 -2269.558353 0.2479 MDMin: 132 10:27:22 -2269.558427 0.2140 MDMin: 133 10:27:22 -2269.558500 0.2190 MDMin: 134 10:27:22 -2269.558596 0.2365 MDMin: 135 10:27:23 -2269.558686 0.2864 MDMin: 136 10:27:23 -2269.558792 0.2776 MDMin: 137 10:27:24 -2269.558884 0.2635 MDMin: 138 10:27:24 -2269.559000 0.2311 MDMin: 139 10:27:24 -2269.559114 0.2579 MDMin: 140 10:27:25 -2269.559259 0.2665 MDMin: 141 10:27:25 -2269.559393 0.2816 MDMin: 142 10:27:26 -2269.559540 0.2246 MDMin: 143 10:27:26 -2269.559686 0.2117 MDMin: 144 10:27:27 -2269.559851 0.2002 MDMin: 145 10:27:27 -2269.560058 0.2273 MDMin: 146 10:27:28 -2269.560247 0.1935 MDMin: 147 10:27:28 -2269.560435 0.1616 MDMin: 148 10:27:29 -2269.560668 0.1569 MDMin: 149 10:27:29 -2269.560921 0.1449 MDMin: 150 10:27:29 -2269.561196 0.1396 MDMin: 151 10:27:30 -2269.561461 0.1223 MDMin: 152 10:27:30 -2269.561731 0.1124 MDMin: 153 10:27:31 -2269.562056 0.0841 MDMin: 154 10:27:31 -2269.562448 0.1012 MDMin: 155 10:27:32 -2269.562859 0.1179 MDMin: 156 10:27:33 -2269.563234 0.0930 MDMin: 157 10:27:33 -2269.563641 0.0826 MDMin: 158 10:27:34 -2269.564152 0.0841 MDMin: 159 10:27:34 -2269.564767 0.1135 MDMin: 160 10:27:35 -2269.565387 0.1123 MDMin: 161 10:27:35 -2269.565939 0.0986 MDMin: 162 10:27:36 -2269.566556 0.0768 MDMin: 163 10:27:36 -2269.567349 0.0931 MDMin: 164 10:27:37 -2269.568302 0.1058 MDMin: 165 10:27:37 -2269.569250 0.1333 MDMin: 166 10:27:38 -2269.570074 0.0907 MDMin: 167 10:27:38 -2269.570999 0.0846 MDMin: 168 10:27:39 -2269.572200 0.0845 MDMin: 169 10:27:39 -2269.573655 0.1239 MDMin: 170 10:27:40 -2269.575099 0.1233 MDMin: 171 10:27:41 -2269.576326 0.1054 MDMin: 172 10:27:41 -2269.577697 0.0771 MDMin: 173 10:27:42 -2269.579487 0.0970 MDMin: 174 10:27:42 -2269.581668 0.1133 MDMin: 175 10:27:43 -2269.583826 0.1523 MDMin: 176 10:27:43 -2269.585630 0.0989 MDMin: 177 10:27:43 -2269.587629 0.0912 MDMin: 178 10:27:44 -2269.590245 0.0913 MDMin: 179 10:27:45 -2269.593420 0.1436 MDMin: 180 10:27:45 -2269.596514 0.1453 MDMin: 181 10:27:45 -2269.599061 0.1226 MDMin: 182 10:27:46 -2269.601913 0.0885 MDMin: 183 10:27:46 -2269.605649 0.1213 MDMin: 184 10:27:47 -2269.610076 0.1512 MDMin: 185 10:27:47 -2269.614160 0.1913 MDMin: 186 10:27:48 -2269.617516 0.1132 MDMin: 187 10:27:48 -2269.621503 0.1184 MDMin: 188 10:27:49 -2269.626719 0.1386 MDMin: 189 10:27:49 -2269.632488 0.2198 MDMin: 190 10:27:50 -2269.637233 0.1896 MDMin: 191 10:27:50 -2269.641545 0.1375 MDMin: 192 10:27:50 -2269.647140 0.1351 MDMin: 193 10:27:51 -2269.654118 0.2152 MDMin: 194 10:27:51 -2269.660651 0.2532 MDMin: 195 10:27:51 -2269.665640 0.1515 MDMin: 196 10:27:52 -2269.671260 0.1703 MDMin: 197 10:27:52 -2269.677979 0.2502 MDMin: 198 10:27:52 -2269.684165 0.2558 MDMin: 199 10:27:53 -2269.690080 0.1967 MDMin: 200 10:27:53 -2269.697314 0.1960 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2269.686629 Iterations: 16 Function evaluations: 32 Formation Energy: 1.236897563463117 Migration Energy: 0.8395922055478877 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8837780131855197, 2.2296352623504845] [6, -1.9768496826327464, 1.9147166042378103] [7, 0.8395922055478877, 1.236897563463117] [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: [0.8837780131855197, -1.9768496826327464] Fitting Results: (array([ -5.90628333, 848.75766799]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.9768496826327464, 0.8395922055478877] Fitting Results: (array([ 5.62976109, -1643.02792608]), 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: [0.8837780131855197, -1.9768496826327464, 0.8395922055478877] Fitting Results: (array([ -0.73470263, 125.48203266]), array([5.16176328]), 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: [2.2296352623504845, 1.9147166042378103] Fitting Results: (array([ 1.48213603, 93.43740406]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.9147166042378103, 1.236897563463117] Fitting Results: (array([8.40714784e-02, 3.95419347e+02]), 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: [2.2296352623504845, 1.9147166042378103, 1.236897563463117] Fitting Results: (array([ 0.85538709, 181.09188857]), array([0.07581213]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [5.62976108623306, 6.364463716748656] Vacancy Formation Energy: [0.08407147836600086, 0.7713156078758672] 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" 5.62976108623306 "source-unit" "eV" "source-std-uncert-value" 6.364463716748656 } "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" 5.371355056762696 "source-unit" "angstrom" } "host-b" { "source-value" 5.371355056762696 "source-unit" "angstrom" } "host-c" { "source-value" 5.371355056762696 "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" [ "Cs" ] } } { "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" 0.08407147836600086 "source-unit" "eV" "source-std-uncert-value" 0.7713156078758672 } "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" 5.371355056762696 "source-unit" "angstrom" } "host-b" { "source-value" 5.371355056762696 "source-unit" "angstrom" } "host-c" { "source-value" 5.371355056762696 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.632885019136511 "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" 5.371355056762696 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.371355056762696 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.371355056762696 "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" [ "Cs" ] } } ]