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: Ni MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002 fcc [3.917371571063995] 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 16:12:03 -1465.771831 3.4564 MDMin: 1 16:12:04 -1466.579626 2.0905 MDMin: 2 16:12:04 -1467.057821 0.9105 MDMin: 3 16:12:05 -1467.109816 0.5043 MDMin: 4 16:12:05 -1467.157407 0.5752 MDMin: 5 16:12:05 -1467.176661 0.6388 MDMin: 6 16:12:06 -1467.184701 0.4953 MDMin: 7 16:12:06 -1467.190501 0.2773 MDMin: 8 16:12:07 -1467.195983 0.2254 MDMin: 9 16:12:07 -1467.200820 0.2435 MDMin: 10 16:12:08 -1467.204315 0.1861 MDMin: 11 16:12:09 -1467.207070 0.1692 MDMin: 12 16:12:10 -1467.209773 0.1545 MDMin: 13 16:12:10 -1467.212082 0.1624 MDMin: 14 16:12:11 -1467.213690 0.1688 MDMin: 15 16:12:11 -1467.215037 0.1737 MDMin: 16 16:12:11 -1467.216446 0.1768 MDMin: 17 16:12:12 -1467.217667 0.1745 MDMin: 18 16:12:12 -1467.218550 0.1668 MDMin: 19 16:12:13 -1467.219345 0.1680 MDMin: 20 16:12:15 -1467.220199 0.1715 MDMin: 21 16:12:16 -1467.220946 0.1578 MDMin: 22 16:12:17 -1467.221489 0.1521 MDMin: 23 16:12:18 -1467.221982 0.1331 MDMin: 24 16:12:19 -1467.222518 0.1227 MDMin: 25 16:12:20 -1467.222958 0.1937 MDMin: 26 16:12:21 -1467.223257 0.1935 MDMin: 27 16:12:22 -1467.223513 0.1512 MDMin: 28 16:12:23 -1467.223799 0.1551 MDMin: 29 16:12:24 -1467.224084 0.1908 MDMin: 30 16:12:25 -1467.224313 0.1555 MDMin: 31 16:12:26 -1467.224510 0.1209 MDMin: 32 16:12:26 -1467.224733 0.1188 MDMin: 33 16:12:28 -1467.224963 0.1617 MDMin: 34 16:12:29 -1467.225146 0.1360 MDMin: 35 16:12:30 -1467.225300 0.1102 MDMin: 36 16:12:31 -1467.225473 0.1035 MDMin: 37 16:12:31 -1467.225657 0.1497 MDMin: 38 16:12:32 -1467.225806 0.1326 MDMin: 39 16:12:33 -1467.225929 0.1134 MDMin: 40 16:12:34 -1467.226064 0.1076 MDMin: 41 16:12:35 -1467.226210 0.1467 MDMin: 42 16:12:36 -1467.226334 0.1368 MDMin: 43 16:12:37 -1467.226436 0.1261 MDMin: 44 16:12:38 -1467.226543 0.1321 MDMin: 45 16:12:39 -1467.226659 0.1477 MDMin: 46 16:12:41 -1467.226762 0.1448 MDMin: 47 16:12:42 -1467.226848 0.1499 MDMin: 48 16:12:43 -1467.226935 0.1548 MDMin: 49 16:12:44 -1467.227030 0.1599 MDMin: 50 16:12:45 -1467.227117 0.1642 MDMin: 51 16:12:46 -1467.227191 0.1673 MDMin: 52 16:12:48 -1467.227263 0.1698 MDMin: 53 16:12:48 -1467.227342 0.1718 MDMin: 54 16:12:49 -1467.227417 0.1727 MDMin: 55 16:12:50 -1467.227480 0.1727 MDMin: 56 16:12:51 -1467.227542 0.1718 MDMin: 57 16:12:52 -1467.227609 0.1699 MDMin: 58 16:12:53 -1467.227674 0.1671 MDMin: 59 16:12:53 -1467.227729 0.1638 MDMin: 60 16:12:55 -1467.227783 0.1599 MDMin: 61 16:12:55 -1467.227841 0.1549 MDMin: 62 16:12:56 -1467.227898 0.1492 MDMin: 63 16:12:57 -1467.227947 0.1439 MDMin: 64 16:12:57 -1467.227994 0.1383 MDMin: 65 16:12:58 -1467.228046 0.1317 MDMin: 66 16:12:59 -1467.228097 0.1249 MDMin: 67 16:13:00 -1467.228140 0.1190 MDMin: 68 16:13:01 -1467.228182 0.1131 MDMin: 69 16:13:01 -1467.228229 0.1063 MDMin: 70 16:13:02 -1467.228275 0.0997 MDMin: 71 16:13:03 -1467.228314 0.0943 MDMin: 72 16:13:04 -1467.228351 0.0890 MDMin: 73 16:13:05 -1467.228395 0.0829 MDMin: 74 16:13:06 -1467.228436 0.0773 MDMin: 75 16:13:07 -1467.228470 0.0728 MDMin: 76 16:13:08 -1467.228504 0.0684 MDMin: 77 16:13:09 -1467.228545 0.0633 MDMin: 78 16:13:10 -1467.228583 0.0591 MDMin: 79 16:13:11 -1467.228612 0.0554 MDMin: 80 16:13:12 -1467.228644 0.0519 MDMin: 81 16:13:13 -1467.228683 0.0477 MDMin: 82 16:13:13 -1467.228716 0.0445 MDMin: 83 16:13:15 -1467.228742 0.0418 MDMin: 84 16:13:16 -1467.228772 0.0390 MDMin: 85 16:13:16 -1467.228808 0.0358 MDMin: 86 16:13:17 -1467.228838 0.0332 MDMin: 87 16:13:18 -1467.228860 0.0315 MDMin: 88 16:13:19 -1467.228889 0.0293 MDMin: 89 16:13:21 -1467.228924 0.0277 MDMin: 90 16:13:22 -1467.228949 0.0275 MDMin: 91 16:13:23 -1467.228968 0.0274 MDMin: 92 16:13:24 -1467.228996 0.0272 MDMin: 93 16:13:25 -1467.229029 0.0269 MDMin: 94 16:13:25 -1467.229051 0.0268 MDMin: 95 16:13:26 -1467.229067 0.0267 MDMin: 96 16:13:27 -1467.229093 0.0265 MDMin: 97 16:13:29 -1467.229126 0.0263 MDMin: 98 16:13:30 -1467.229146 0.0261 MDMin: 99 16:13:30 -1467.229122 0.1489 MDMin: 100 16:13:31 -1467.228852 0.1303 MDMin: 101 16:13:32 -1467.228421 0.0934 MDMin: 102 16:13:32 -1467.228098 0.0791 MDMin: 103 16:13:33 -1467.228055 0.0843 MDMin: 104 16:13:34 -1467.228049 0.0867 MDMin: 105 16:13:35 -1467.228089 0.0997 MDMin: 106 16:13:36 -1467.228302 0.1432 MDMin: 107 16:13:38 -1467.228659 0.1915 MDMin: 108 16:13:39 -1467.228857 0.2129 MDMin: 109 16:13:39 -1467.228997 0.2262 MDMin: 110 16:13:40 -1467.229375 0.2547 MDMin: 111 16:13:41 -1467.230038 0.2853 MDMin: 112 16:13:42 -1467.230664 0.2974 MDMin: 113 16:13:43 -1467.230945 0.2986 MDMin: 114 16:13:45 -1467.231302 0.2976 MDMin: 115 16:13:46 -1467.231959 0.2901 MDMin: 116 16:13:47 -1467.232720 0.2751 MDMin: 117 16:13:48 -1467.233180 0.2642 MDMin: 118 16:13:49 -1467.233541 0.2552 MDMin: 119 16:13:49 -1467.234194 0.2380 MDMin: 120 16:13:50 -1467.235039 0.2156 MDMin: 121 16:13:51 -1467.235603 0.2012 MDMin: 122 16:13:52 -1467.235962 0.1924 MDMin: 123 16:13:52 -1467.236594 0.1774 MDMin: 124 16:13:53 -1467.237438 0.1585 MDMin: 125 16:13:54 -1467.237984 0.1474 MDMin: 126 16:13:55 -1467.238321 0.1409 MDMin: 127 16:13:55 -1467.238977 0.1288 MDMin: 128 16:13:56 -1467.239879 0.1218 MDMin: 129 16:13:57 -1467.240406 0.1066 MDMin: 130 16:13:58 -1467.240703 0.1013 MDMin: 131 16:13:59 -1467.241459 0.0909 MDMin: 132 16:13:59 -1467.242658 0.0781 MDMin: 133 16:14:00 -1467.242687 0.1327 MDMin: 134 16:14:01 -1467.242146 0.1276 MDMin: 135 16:14:01 -1467.240760 0.1145 MDMin: 136 16:14:02 -1467.238620 0.0956 MDMin: 137 16:14:03 -1467.236986 0.0844 MDMin: 138 16:14:04 -1467.236446 0.0827 MDMin: 139 16:14:05 -1467.235916 0.0805 MDMin: 140 16:14:05 -1467.234748 0.0734 MDMin: 141 16:14:06 -1467.233277 0.0719 MDMin: 142 16:14:07 -1467.232582 0.0720 MDMin: 143 16:14:08 -1467.232315 0.0721 MDMin: 144 16:14:08 -1467.231552 0.0715 MDMin: 145 16:14:09 -1467.230534 0.0695 MDMin: 146 16:14:10 -1467.229752 0.0678 MDMin: 147 16:14:10 -1467.229639 0.0679 MDMin: 148 16:14:11 -1467.229612 0.0680 MDMin: 149 16:14:11 -1467.229650 0.0683 MDMin: 150 16:14:12 -1467.230243 0.0785 MDMin: 151 16:14:13 -1467.232179 0.1139 MDMin: 152 16:14:13 -1467.233888 0.1343 MDMin: 153 16:14:14 -1467.234990 0.1450 MDMin: 154 16:14:14 -1467.238321 0.1684 MDMin: 155 16:14:15 -1467.245061 0.1922 MDMin: 156 16:14:15 -1467.252717 0.1965 MDMin: 157 16:14:16 -1467.256681 0.1872 MDMin: 158 16:14:17 -1467.259794 0.1740 MDMin: 159 16:14:18 -1467.264803 0.1543 MDMin: 160 16:14:18 -1467.269209 0.1204 MDMin: 161 16:14:19 -1467.270729 0.1044 MDMin: 162 16:14:20 -1467.271436 0.0962 MDMin: 163 16:14:20 -1467.272975 0.0900 MDMin: 164 16:14:21 -1467.274688 0.0973 MDMin: 165 16:14:21 -1467.275938 0.1086 MDMin: 166 16:14:22 -1467.276334 0.1155 MDMin: 167 16:14:23 -1467.276452 0.1181 MDMin: 168 16:14:24 -1467.276796 0.1267 MDMin: 169 16:14:24 -1467.277139 0.1379 MDMin: 170 16:14:25 -1467.277318 0.1454 MDMin: 171 16:14:26 -1467.277402 0.1495 MDMin: 172 16:14:26 -1467.277538 0.1562 MDMin: 173 16:14:27 -1467.277683 0.1644 MDMin: 174 16:14:27 -1467.277755 0.1696 MDMin: 175 16:14:28 -1467.277777 0.1712 MDMin: 176 16:14:28 -1467.277797 0.1723 MDMin: 177 16:14:29 -1467.277815 0.1719 MDMin: 178 16:14:30 -1467.277821 0.1690 MDMin: 179 16:14:31 -1467.277820 0.1663 MDMin: 180 16:14:31 -1467.277816 0.1629 MDMin: 181 16:14:32 -1467.277808 0.1564 MDMin: 182 16:14:32 -1467.277795 0.1479 MDMin: 183 16:14:33 -1467.277785 0.1423 MDMin: 184 16:14:34 -1467.277776 0.1372 MDMin: 185 16:14:34 -1467.277761 0.1284 MDMin: 186 16:14:35 -1467.277740 0.1459 MDMin: 187 16:14:35 -1467.277727 0.1184 MDMin: 188 16:14:36 -1467.277718 0.1067 MDMin: 189 16:14:36 -1467.277699 0.0978 MDMin: 190 16:14:38 -1467.277672 0.1252 MDMin: 191 16:14:38 -1467.277655 0.1664 MDMin: 192 16:14:39 -1467.277649 0.0760 MDMin: 193 16:14:40 -1467.277627 0.0678 MDMin: 194 16:14:40 -1467.277601 0.1153 MDMin: 195 16:14:41 -1467.277590 0.0652 MDMin: 196 16:14:42 -1467.277584 0.0529 MDMin: 197 16:14:42 -1467.277565 0.0474 MDMin: 198 16:14:43 -1467.277534 0.0388 MDMin: 199 16:14:44 -1467.277498 0.0887 MDMin: 200 16:14:45 -1467.277491 0.0338 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1467.446820 Iterations: 14 Function evaluations: 28 Formation Energy: 1.9536296731680522 Migration Energy: 1.9495501760168281 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:14:47 -2873.649476 3.4597 MDMin: 1 16:14:48 -2874.458593 2.0916 MDMin: 2 16:14:49 -2874.936936 0.9129 MDMin: 3 16:14:50 -2874.989127 0.5044 MDMin: 4 16:14:50 -2875.036737 0.5769 MDMin: 5 16:14:51 -2875.055914 0.6351 MDMin: 6 16:14:51 -2875.063925 0.4958 MDMin: 7 16:14:53 -2875.069669 0.2754 MDMin: 8 16:14:54 -2875.075105 0.2254 MDMin: 9 16:14:54 -2875.079930 0.2430 MDMin: 10 16:14:56 -2875.083446 0.1858 MDMin: 11 16:14:56 -2875.086247 0.1690 MDMin: 12 16:14:57 -2875.089035 0.1527 MDMin: 13 16:14:57 -2875.091482 0.1602 MDMin: 14 16:14:58 -2875.093241 0.1663 MDMin: 15 16:14:59 -2875.094736 0.1710 MDMin: 16 16:15:00 -2875.096323 0.1741 MDMin: 17 16:15:01 -2875.097750 0.1721 MDMin: 18 16:15:02 -2875.098818 0.1649 MDMin: 19 16:15:03 -2875.099787 0.1652 MDMin: 20 16:15:03 -2875.100847 0.1692 MDMin: 21 16:15:04 -2875.101810 0.1586 MDMin: 22 16:15:05 -2875.102536 0.1513 MDMin: 23 16:15:06 -2875.103200 0.1337 MDMin: 24 16:15:06 -2875.103937 0.1201 MDMin: 25 16:15:07 -2875.104573 0.1740 MDMin: 26 16:15:08 -2875.105016 0.1994 MDMin: 27 16:15:08 -2875.105392 0.1669 MDMin: 28 16:15:10 -2875.105797 0.1634 MDMin: 29 16:15:10 -2875.106210 0.1927 MDMin: 30 16:15:10 -2875.106561 0.1639 MDMin: 31 16:15:11 -2875.106869 0.1345 MDMin: 32 16:15:12 -2875.107204 0.1259 MDMin: 33 16:15:13 -2875.107550 0.1608 MDMin: 34 16:15:14 -2875.107842 0.1394 MDMin: 35 16:15:14 -2875.108094 0.1181 MDMin: 36 16:15:15 -2875.108367 0.1073 MDMin: 37 16:15:15 -2875.108654 0.1444 MDMin: 38 16:15:15 -2875.108898 0.1289 MDMin: 39 16:15:16 -2875.109106 0.1157 MDMin: 40 16:15:17 -2875.109328 0.1202 MDMin: 41 16:15:17 -2875.109565 0.1356 MDMin: 42 16:15:18 -2875.109770 0.1289 MDMin: 43 16:15:18 -2875.109943 0.1321 MDMin: 44 16:15:19 -2875.110125 0.1352 MDMin: 45 16:15:19 -2875.110320 0.1383 MDMin: 46 16:15:20 -2875.110494 0.1407 MDMin: 47 16:15:20 -2875.110640 0.1424 MDMin: 48 16:15:20 -2875.110790 0.1439 MDMin: 49 16:15:20 -2875.110953 0.1450 MDMin: 50 16:15:20 -2875.111100 0.1457 MDMin: 51 16:15:21 -2875.111225 0.1458 MDMin: 52 16:15:21 -2875.111350 0.1456 MDMin: 53 16:15:21 -2875.111488 0.1450 MDMin: 54 16:15:22 -2875.111615 0.1439 MDMin: 55 16:15:23 -2875.111722 0.1426 MDMin: 56 16:15:23 -2875.111829 0.1410 MDMin: 57 16:15:24 -2875.111946 0.1389 MDMin: 58 16:15:24 -2875.112056 0.1365 MDMin: 59 16:15:24 -2875.112150 0.1341 MDMin: 60 16:15:24 -2875.112243 0.1315 MDMin: 61 16:15:24 -2875.112344 0.1282 MDMin: 62 16:15:25 -2875.112441 0.1249 MDMin: 63 16:15:25 -2875.112524 0.1217 MDMin: 64 16:15:25 -2875.112605 0.1184 MDMin: 65 16:15:25 -2875.112694 0.1146 MDMin: 66 16:15:26 -2875.112780 0.1107 MDMin: 67 16:15:26 -2875.112853 0.1071 MDMin: 68 16:15:27 -2875.112925 0.1035 MDMin: 69 16:15:27 -2875.113004 0.0994 MDMin: 70 16:15:27 -2875.113081 0.1003 MDMin: 71 16:15:28 -2875.113147 0.0929 MDMin: 72 16:15:29 -2875.113211 0.0880 MDMin: 73 16:15:29 -2875.113282 0.0879 MDMin: 74 16:15:30 -2875.113351 0.0920 MDMin: 75 16:15:30 -2875.113410 0.0840 MDMin: 76 16:15:31 -2875.113468 0.0731 MDMin: 77 16:15:32 -2875.113532 0.0787 MDMin: 78 16:15:33 -2875.113595 0.0827 MDMin: 79 16:15:33 -2875.113648 0.0738 MDMin: 80 16:15:34 -2875.113700 0.0594 MDMin: 81 16:15:34 -2875.113758 0.0689 MDMin: 82 16:15:34 -2875.113815 0.0725 MDMin: 83 16:15:34 -2875.113863 0.0629 MDMin: 84 16:15:35 -2875.113910 0.0501 MDMin: 85 16:15:35 -2875.113963 0.0590 MDMin: 86 16:15:36 -2875.114014 0.0619 MDMin: 87 16:15:36 -2875.114057 0.0520 MDMin: 88 16:15:37 -2875.114099 0.0412 MDMin: 89 16:15:38 -2875.114148 0.0494 MDMin: 90 16:15:38 -2875.114194 0.0521 MDMin: 91 16:15:39 -2875.114231 0.0416 MDMin: 92 16:15:39 -2875.114270 0.0342 MDMin: 93 16:15:40 -2875.114314 0.0407 MDMin: 94 16:15:41 -2875.114355 0.0445 MDMin: 95 16:15:42 -2875.114100 0.1488 MDMin: 96 16:15:42 -2875.113861 0.1316 MDMin: 97 16:15:42 -2875.113522 0.1060 MDMin: 98 16:15:43 -2875.113294 0.0900 MDMin: 99 16:15:43 -2875.113185 0.0825 MDMin: 100 16:15:44 -2875.113017 0.0693 MDMin: 101 16:15:45 -2875.112837 0.0584 MDMin: 102 16:15:45 -2875.112759 0.0695 MDMin: 103 16:15:45 -2875.112734 0.0793 MDMin: 104 16:15:46 -2875.112722 0.0986 MDMin: 105 16:15:47 -2875.112768 0.1333 MDMin: 106 16:15:47 -2875.112863 0.1691 MDMin: 107 16:15:48 -2875.112947 0.1932 MDMin: 108 16:15:48 -2875.113061 0.2199 MDMin: 109 16:15:49 -2875.113267 0.2559 MDMin: 110 16:15:49 -2875.113523 0.2865 MDMin: 111 16:15:50 -2875.113733 0.3026 MDMin: 112 16:15:50 -2875.113943 0.3127 MDMin: 113 16:15:50 -2875.114261 0.3193 MDMin: 114 16:15:50 -2875.114652 0.3175 MDMin: 115 16:15:51 -2875.114977 0.3105 MDMin: 116 16:15:51 -2875.115272 0.3016 MDMin: 117 16:15:51 -2875.115682 0.2868 MDMin: 118 16:15:52 -2875.116181 0.2671 MDMin: 119 16:15:52 -2875.116601 0.2503 MDMin: 120 16:15:53 -2875.116959 0.2363 MDMin: 121 16:15:53 -2875.117431 0.2185 MDMin: 122 16:15:53 -2875.117992 0.1987 MDMin: 123 16:15:53 -2875.118450 0.1838 MDMin: 124 16:15:54 -2875.118828 0.1725 MDMin: 125 16:15:54 -2875.119323 0.1586 MDMin: 126 16:15:54 -2875.119893 0.1439 MDMin: 127 16:15:54 -2875.120329 0.1338 MDMin: 128 16:15:55 -2875.120696 0.1259 MDMin: 129 16:15:55 -2875.121217 0.1154 MDMin: 130 16:15:55 -2875.121809 0.1046 MDMin: 131 16:15:55 -2875.122232 0.0976 MDMin: 132 16:15:55 -2875.122591 0.0921 MDMin: 133 16:15:55 -2875.123169 0.0838 MDMin: 134 16:15:56 -2875.123828 0.0752 MDMin: 135 16:15:56 -2875.124246 0.0703 MDMin: 136 16:15:56 -2875.124394 0.1571 MDMin: 137 16:15:56 -2875.123304 0.1425 MDMin: 138 16:15:56 -2875.121768 0.1232 MDMin: 139 16:15:57 -2875.120805 0.1126 MDMin: 140 16:15:57 -2875.120318 0.1074 MDMin: 141 16:15:57 -2875.119564 0.0992 MDMin: 142 16:15:58 -2875.118521 0.0877 MDMin: 143 16:15:58 -2875.117779 0.0842 MDMin: 144 16:15:58 -2875.117388 0.0877 MDMin: 145 16:15:58 -2875.116900 0.0920 MDMin: 146 16:15:59 -2875.116245 0.0978 MDMin: 147 16:15:59 -2875.115746 0.1025 MDMin: 148 16:15:59 -2875.115474 0.1053 MDMin: 149 16:16:00 -2875.115196 0.1085 MDMin: 150 16:16:00 -2875.114846 0.1130 MDMin: 151 16:16:01 -2875.114581 0.1176 MDMin: 152 16:16:01 -2875.114445 0.1211 MDMin: 153 16:16:01 -2875.114342 0.1249 MDMin: 154 16:16:01 -2875.114248 0.1306 MDMin: 155 16:16:02 -2875.114226 0.1373 MDMin: 156 16:16:02 -2875.114264 0.1426 MDMin: 157 16:16:02 -2875.114339 0.1477 MDMin: 158 16:16:03 -2875.114511 0.1551 MDMin: 159 16:16:03 -2875.114811 0.1636 MDMin: 160 16:16:03 -2875.115142 0.1705 MDMin: 161 16:16:04 -2875.115504 0.1763 MDMin: 162 16:16:04 -2875.116103 0.1839 MDMin: 163 16:16:04 -2875.117014 0.1923 MDMin: 164 16:16:05 -2875.118003 0.1990 MDMin: 165 16:16:05 -2875.119032 0.2042 MDMin: 166 16:16:05 -2875.120573 0.2099 MDMin: 167 16:16:05 -2875.122844 0.2157 MDMin: 168 16:16:06 -2875.125362 0.2198 MDMin: 169 16:16:06 -2875.127912 0.2224 MDMin: 170 16:16:06 -2875.131304 0.2245 MDMin: 171 16:16:06 -2875.135711 0.2256 MDMin: 172 16:16:07 -2875.139674 0.2253 MDMin: 173 16:16:07 -2875.142818 0.2241 MDMin: 174 16:16:07 -2875.146002 0.2218 MDMin: 175 16:16:08 -2875.149248 0.2179 MDMin: 176 16:16:08 -2875.151740 0.2132 MDMin: 177 16:16:08 -2875.153468 0.2085 MDMin: 178 16:16:08 -2875.155067 0.2025 MDMin: 179 16:16:09 -2875.156560 0.1946 MDMin: 180 16:16:09 -2875.157626 0.1868 MDMin: 181 16:16:09 -2875.158350 0.1799 MDMin: 182 16:16:09 -2875.159037 0.1717 MDMin: 183 16:16:09 -2875.159691 0.1619 MDMin: 184 16:16:10 -2875.160165 0.1529 MDMin: 185 16:16:10 -2875.160496 0.1456 MDMin: 186 16:16:10 -2875.160831 0.1370 MDMin: 187 16:16:11 -2875.161160 0.1271 MDMin: 188 16:16:11 -2875.161375 0.1188 MDMin: 189 16:16:11 -2875.161513 0.1122 MDMin: 190 16:16:11 -2875.161652 0.1045 MDMin: 191 16:16:12 -2875.161783 0.0957 MDMin: 192 16:16:12 -2875.161869 0.0889 MDMin: 193 16:16:12 -2875.161925 0.0837 MDMin: 194 16:16:12 -2875.161987 0.0773 MDMin: 195 16:16:13 -2875.162047 0.0750 MDMin: 196 16:16:13 -2875.162084 0.0731 MDMin: 197 16:16:13 -2875.162108 0.0614 MDMin: 198 16:16:13 -2875.162137 0.0563 MDMin: 199 16:16:14 -2875.162165 0.0860 MDMin: 200 16:16:14 -2875.162180 0.0760 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2875.336092 Iterations: 14 Function evaluations: 28 Formation Energy: 1.9534640471047169 Migration Energy: 1.9404438935976032 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:16:15 -4973.927682 3.4616 MDMin: 1 16:16:15 -4974.737615 2.0922 MDMin: 2 16:16:16 -4975.216349 0.9138 MDMin: 3 16:16:16 -4975.268639 0.5044 MDMin: 4 16:16:16 -4975.316343 0.5778 MDMin: 5 16:16:17 -4975.335573 0.6362 MDMin: 6 16:16:17 -4975.343610 0.4972 MDMin: 7 16:16:17 -4975.349371 0.2760 MDMin: 8 16:16:18 -4975.354820 0.2254 MDMin: 9 16:16:18 -4975.359652 0.2437 MDMin: 10 16:16:18 -4975.363162 0.1858 MDMin: 11 16:16:18 -4975.365950 0.1689 MDMin: 12 16:16:19 -4975.368723 0.1528 MDMin: 13 16:16:19 -4975.371151 0.1603 MDMin: 14 16:16:19 -4975.372894 0.1663 MDMin: 15 16:16:20 -4975.374377 0.1710 MDMin: 16 16:16:20 -4975.375958 0.1740 MDMin: 17 16:16:20 -4975.377383 0.1720 MDMin: 18 16:16:21 -4975.378453 0.1649 MDMin: 19 16:16:21 -4975.379428 0.1649 MDMin: 20 16:16:21 -4975.380502 0.1689 MDMin: 21 16:16:21 -4975.381486 0.1572 MDMin: 22 16:16:22 -4975.382234 0.1511 MDMin: 23 16:16:22 -4975.382923 0.1334 MDMin: 24 16:16:22 -4975.383695 0.1199 MDMin: 25 16:16:23 -4975.384371 0.1680 MDMin: 26 16:16:23 -4975.384847 0.1987 MDMin: 27 16:16:23 -4975.385253 0.1697 MDMin: 28 16:16:23 -4975.385689 0.1644 MDMin: 29 16:16:24 -4975.386137 0.1926 MDMin: 30 16:16:24 -4975.386525 0.1660 MDMin: 31 16:16:24 -4975.386870 0.1391 MDMin: 32 16:16:25 -4975.387242 0.1285 MDMin: 33 16:16:25 -4975.387630 0.1617 MDMin: 34 16:16:25 -4975.387965 0.1423 MDMin: 35 16:16:25 -4975.388257 0.1234 MDMin: 36 16:16:26 -4975.388570 0.1115 MDMin: 37 16:16:26 -4975.388902 0.1455 MDMin: 38 16:16:26 -4975.389191 0.1316 MDMin: 39 16:16:26 -4975.389440 0.1284 MDMin: 40 16:16:27 -4975.389704 0.1333 MDMin: 41 16:16:27 -4975.389986 0.1382 MDMin: 42 16:16:27 -4975.390236 0.1422 MDMin: 43 16:16:27 -4975.390450 0.1453 MDMin: 44 16:16:27 -4975.390672 0.1480 MDMin: 45 16:16:28 -4975.390913 0.1505 MDMin: 46 16:16:28 -4975.391130 0.1521 MDMin: 47 16:16:28 -4975.391315 0.1531 MDMin: 48 16:16:28 -4975.391504 0.1535 MDMin: 49 16:16:29 -4975.391710 0.1534 MDMin: 50 16:16:29 -4975.391899 0.1526 MDMin: 51 16:16:29 -4975.392059 0.1515 MDMin: 52 16:16:29 -4975.392222 0.1500 MDMin: 53 16:16:29 -4975.392401 0.1477 MDMin: 54 16:16:30 -4975.392567 0.1452 MDMin: 55 16:16:30 -4975.392707 0.1426 MDMin: 56 16:16:30 -4975.392848 0.1397 MDMin: 57 16:16:30 -4975.393005 0.1360 MDMin: 58 16:16:31 -4975.393151 0.1323 MDMin: 59 16:16:31 -4975.393275 0.1288 MDMin: 60 16:16:31 -4975.393400 0.1252 MDMin: 61 16:16:31 -4975.393538 0.1208 MDMin: 62 16:16:31 -4975.393669 0.1166 MDMin: 63 16:16:32 -4975.393778 0.1128 MDMin: 64 16:16:32 -4975.393889 0.1089 MDMin: 65 16:16:33 -4975.394013 0.1044 MDMin: 66 16:16:33 -4975.394130 0.1001 MDMin: 67 16:16:33 -4975.394228 0.0964 MDMin: 68 16:16:33 -4975.394327 0.0926 MDMin: 69 16:16:34 -4975.394439 0.0883 MDMin: 70 16:16:34 -4975.394544 0.0842 MDMin: 71 16:16:34 -4975.394633 0.0808 MDMin: 72 16:16:34 -4975.394722 0.0773 MDMin: 73 16:16:34 -4975.394822 0.0734 MDMin: 74 16:16:35 -4975.394918 0.0743 MDMin: 75 16:16:35 -4975.394348 0.1614 MDMin: 76 16:16:35 -4975.393815 0.1456 MDMin: 77 16:16:35 -4975.393143 0.1231 MDMin: 78 16:16:36 -4975.392725 0.1150 MDMin: 79 16:16:36 -4975.392508 0.0997 MDMin: 80 16:16:36 -4975.392226 0.0873 MDMin: 81 16:16:36 -4975.391923 0.0838 MDMin: 82 16:16:37 -4975.391760 0.1000 MDMin: 83 16:16:37 -4975.391683 0.0558 MDMin: 84 16:16:37 -4975.391593 0.0662 MDMin: 85 16:16:37 -4975.391518 0.0848 MDMin: 86 16:16:38 -4975.391493 0.1044 MDMin: 87 16:16:38 -4975.391490 0.1203 MDMin: 88 16:16:38 -4975.391501 0.1435 MDMin: 89 16:16:38 -4975.391536 0.1775 MDMin: 90 16:16:39 -4975.391585 0.2088 MDMin: 91 16:16:39 -4975.391629 0.2310 MDMin: 92 16:16:39 -4975.391687 0.2545 MDMin: 93 16:16:40 -4975.391776 0.2807 MDMin: 94 16:16:40 -4975.391872 0.2989 MDMin: 95 16:16:40 -4975.391952 0.3079 MDMin: 96 16:16:41 -4975.392042 0.3125 MDMin: 97 16:16:41 -4975.392166 0.3121 MDMin: 98 16:16:41 -4975.392300 0.3055 MDMin: 99 16:16:42 -4975.392413 0.2967 MDMin: 100 16:16:42 -4975.392531 0.2856 MDMin: 101 16:16:43 -4975.392686 0.2696 MDMin: 102 16:16:43 -4975.392855 0.2517 MDMin: 103 16:16:43 -4975.392997 0.2368 MDMin: 104 16:16:44 -4975.393142 0.2222 MDMin: 105 16:16:44 -4975.393331 0.2043 MDMin: 106 16:16:45 -4975.393533 0.1867 MDMin: 107 16:16:45 -4975.393700 0.1735 MDMin: 108 16:16:45 -4975.393870 0.1611 MDMin: 109 16:16:45 -4975.394093 0.1463 MDMin: 110 16:16:46 -4975.394322 0.1328 MDMin: 111 16:16:46 -4975.394499 0.1235 MDMin: 112 16:16:46 -4975.394681 0.1147 MDMin: 113 16:16:46 -4975.394916 0.1044 MDMin: 114 16:16:46 -4975.395136 0.0957 MDMin: 115 16:16:46 -4975.395303 0.0898 MDMin: 116 16:16:47 -4975.395493 0.0836 MDMin: 117 16:16:47 -4975.395749 0.0759 MDMin: 118 16:16:47 -4975.395981 0.0697 MDMin: 119 16:16:47 -4975.396154 0.0655 MDMin: 120 16:16:47 -4975.396367 0.0607 MDMin: 121 16:16:48 -4975.396658 0.0547 MDMin: 122 16:16:48 -4975.396905 0.0502 MDMin: 123 16:16:48 -4975.397083 0.0472 MDMin: 124 16:16:48 -4975.397326 0.0434 MDMin: 125 16:16:48 -4975.397654 0.0388 MDMin: 126 16:16:49 -4975.397910 0.0356 MDMin: 127 16:16:49 -4975.398092 0.0335 MDMin: 128 16:16:49 -4975.398371 0.0306 MDMin: 129 16:16:49 -4975.398140 0.1302 MDMin: 130 16:16:49 -4975.397697 0.1294 MDMin: 131 16:16:50 -4975.397193 0.1280 MDMin: 132 16:16:50 -4975.396793 0.1267 MDMin: 133 16:16:50 -4975.396526 0.1256 MDMin: 134 16:16:50 -4975.396267 0.1239 MDMin: 135 16:16:50 -4975.396009 0.1211 MDMin: 136 16:16:51 -4975.395838 0.1179 MDMin: 137 16:16:51 -4975.395747 0.1149 MDMin: 138 16:16:51 -4975.395691 0.1112 MDMin: 139 16:16:51 -4975.395685 0.1062 MDMin: 140 16:16:52 -4975.395744 0.1009 MDMin: 141 16:16:52 -4975.395840 0.0963 MDMin: 142 16:16:52 -4975.395981 0.0915 MDMin: 143 16:16:52 -4975.396196 0.1019 MDMin: 144 16:16:52 -4975.396466 0.1155 MDMin: 145 16:16:53 -4975.396746 0.1284 MDMin: 146 16:16:53 -4975.397055 0.1416 MDMin: 147 16:16:53 -4975.397441 0.1567 MDMin: 148 16:16:53 -4975.397884 0.1724 MDMin: 149 16:16:53 -4975.398325 0.1868 MDMin: 150 16:16:54 -4975.398777 0.2005 MDMin: 151 16:16:54 -4975.399298 0.2152 MDMin: 152 16:16:54 -4975.399877 0.2303 MDMin: 153 16:16:54 -4975.400451 0.2442 MDMin: 154 16:16:55 -4975.401021 0.2569 MDMin: 155 16:16:55 -4975.401647 0.2695 MDMin: 156 16:16:55 -4975.402328 0.2813 MDMin: 157 16:16:55 -4975.403002 0.2909 MDMin: 158 16:16:56 -4975.403662 0.2982 MDMin: 159 16:16:56 -4975.404365 0.3036 MDMin: 160 16:16:56 -4975.405117 0.3065 MDMin: 161 16:16:56 -4975.405860 0.3066 MDMin: 162 16:16:56 -4975.406581 0.3043 MDMin: 163 16:16:57 -4975.407337 0.2996 MDMin: 164 16:16:57 -4975.408140 0.2923 MDMin: 165 16:16:57 -4975.408926 0.2832 MDMin: 166 16:16:57 -4975.409684 0.2732 MDMin: 167 16:16:58 -4975.410479 0.2615 MDMin: 168 16:16:58 -4975.411318 0.2484 MDMin: 169 16:16:58 -4975.412130 0.2352 MDMin: 170 16:16:58 -4975.412910 0.2223 MDMin: 171 16:16:58 -4975.413735 0.2087 MDMin: 172 16:16:59 -4975.414605 0.1946 MDMin: 173 16:16:59 -4975.415429 0.1816 MDMin: 174 16:16:59 -4975.416203 0.1696 MDMin: 175 16:16:59 -4975.417020 0.1572 MDMin: 176 16:17:00 -4975.417863 0.1449 MDMin: 177 16:17:00 -4975.418636 0.1341 MDMin: 178 16:17:00 -4975.419359 0.1244 MDMin: 179 16:17:00 -4975.420133 0.1144 MDMin: 180 16:17:01 -4975.420917 0.1046 MDMin: 181 16:17:01 -4975.421608 0.0965 MDMin: 182 16:17:01 -4975.422267 0.0892 MDMin: 183 16:17:01 -4975.422996 0.0815 MDMin: 184 16:17:02 -4975.423729 0.0742 MDMin: 185 16:17:02 -4975.424360 0.0684 MDMin: 186 16:17:02 -4975.424972 0.0630 MDMin: 187 16:17:02 -4975.425664 0.0574 MDMin: 188 16:17:02 -4975.426351 0.0521 MDMin: 189 16:17:03 -4975.426926 0.0481 MDMin: 190 16:17:03 -4975.427492 0.0443 MDMin: 191 16:17:03 -4975.428141 0.0423 MDMin: 192 16:17:03 -4975.428774 0.0504 MDMin: 193 16:17:03 -4975.429294 0.0452 MDMin: 194 16:17:04 -4975.429812 0.0401 MDMin: 195 16:17:04 -4975.430411 0.0499 MDMin: 196 16:17:04 -4975.430990 0.0590 MDMin: 197 16:17:04 -4975.431461 0.0485 MDMin: 198 16:17:04 -4975.431937 0.0417 MDMin: 199 16:17:05 -4975.432495 0.0508 MDMin: 200 16:17:05 -4975.433030 0.0590 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4975.619892 Iterations: 15 Function evaluations: 31 Formation Energy: 1.9534023499800242 Migration Energy: 1.9367056188884817 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.9495501760168281, 1.9536296731680522] [5, 1.9404438935976032, 1.9534640471047169] [6, 1.9367056188884817, 1.9534023499800242] [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: [1.9495501760168281, 1.9404438935976032] Fitting Results: (array([1.93088976, 1.19426655]), 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: [1.9404438935976032, 1.9367056188884817] Fitting Results: (array([1.93157063, 1.10915843]), 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: [1.9495501760168281, 1.9404438935976032, 1.9367056188884817] Fitting Results: (array([1.93118921, 1.17262373]), array([2.51254642e-08]), 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: [1.9536296731680522, 1.9534640471047169] Fitting Results: (array([1.95329028, 0.02172145]), 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: [1.9534640471047169, 1.9534023499800242] Fitting Results: (array([1.9533176 , 0.01830574]), 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: [1.9536296731680522, 1.9534640471047169, 1.9534023499800242] Fitting Results: (array([1.95330229, 0.02085284]), array([4.04701001e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.9315706261561723, 0.00038141303565275564] Vacancy Formation Energy: [1.9533176011823696, 1.53075477935527e-05] 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" 1.9315706261561723 "source-unit" "eV" "source-std-uncert-value" 0.00038141303565275564 } "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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" [ "Ni" ] } } { "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" 1.9533176011823696 "source-unit" "eV" "source-std-uncert-value" 1.53075477935527e-05 } "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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.08000000152027 "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" 3.917371571063995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371571063995 "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" [ "Ni" ] } } ]