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: Pd MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_002 fcc [3.8890872895717616] 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 12:41:36 -992.959508 2.7097 MDMin: 1 12:41:37 -993.447693 1.8255 MDMin: 2 12:41:38 -993.961694 0.7168 MDMin: 3 12:41:38 -994.041514 0.7741 MDMin: 4 12:41:38 -994.085557 1.1040 MDMin: 5 12:41:39 -994.099705 0.3598 MDMin: 6 12:41:39 -994.118537 0.2541 MDMin: 7 12:41:41 -994.125779 0.2840 MDMin: 8 12:41:41 -994.129735 0.2434 MDMin: 9 12:41:42 -994.134180 0.1873 MDMin: 10 12:41:43 -994.138310 0.1570 MDMin: 11 12:41:44 -994.140727 0.1081 MDMin: 12 12:41:45 -994.142528 0.0812 MDMin: 13 12:41:46 -994.144827 0.0705 MDMin: 14 12:41:47 -994.147063 0.1182 MDMin: 15 12:41:47 -994.148280 0.0938 MDMin: 16 12:41:48 -994.149105 0.0900 MDMin: 17 12:41:49 -994.150338 0.1048 MDMin: 18 12:41:49 -994.151702 0.1274 MDMin: 19 12:41:50 -994.152498 0.1436 MDMin: 20 12:41:51 -994.152901 0.1510 MDMin: 21 12:41:51 -994.153575 0.1819 MDMin: 22 12:41:52 -994.154433 0.2115 MDMin: 23 12:41:53 -994.154487 0.2993 MDMin: 24 12:41:53 -994.154360 0.2426 MDMin: 25 12:41:54 -994.153961 0.1566 MDMin: 26 12:41:54 -994.153626 0.0723 MDMin: 27 12:41:55 -994.154314 0.2052 MDMin: 28 12:41:56 -994.154498 0.0861 MDMin: 29 12:41:56 -994.155143 0.1038 MDMin: 30 12:41:57 -994.155369 0.1072 MDMin: 31 12:41:57 -994.155677 0.1347 MDMin: 32 12:41:58 -994.156028 0.1967 MDMin: 33 12:41:59 -994.156259 0.2545 MDMin: 34 12:42:00 -994.156330 0.2776 MDMin: 35 12:42:00 -994.156352 0.2875 MDMin: 36 12:42:01 -994.156352 0.2939 MDMin: 37 12:42:01 -994.156278 0.2873 MDMin: 38 12:42:02 -994.156163 0.2781 MDMin: 39 12:42:03 -994.156092 0.2732 MDMin: 40 12:42:03 -994.155956 0.2625 MDMin: 41 12:42:04 -994.155719 0.2428 MDMin: 42 12:42:04 -994.155476 0.2233 MDMin: 43 12:42:05 -994.155355 0.2142 MDMin: 44 12:42:05 -994.155186 0.2015 MDMin: 45 12:42:06 -994.154916 0.1812 MDMin: 46 12:42:06 -994.154632 0.1610 MDMin: 47 12:42:07 -994.154475 0.1507 MDMin: 48 12:42:08 -994.154316 0.1407 MDMin: 49 12:42:08 -994.154058 0.1252 MDMin: 50 12:42:09 -994.153753 0.1334 MDMin: 51 12:42:10 -994.153561 0.0988 MDMin: 52 12:42:11 -994.153426 0.0925 MDMin: 53 12:42:12 -994.153184 0.0819 MDMin: 54 12:42:12 -994.152849 0.1139 MDMin: 55 12:42:13 -994.152607 0.1350 MDMin: 56 12:42:13 -994.152495 0.0568 MDMin: 57 12:42:14 -994.152261 0.0499 MDMin: 58 12:42:14 -994.151893 0.0758 MDMin: 59 12:42:15 -994.151547 0.1655 MDMin: 60 12:42:15 -994.151437 0.0404 MDMin: 61 12:42:16 -994.151272 0.0383 MDMin: 62 12:42:17 -994.150993 0.0619 MDMin: 63 12:42:17 -994.150703 0.1179 MDMin: 64 12:42:18 -994.150581 0.0571 MDMin: 65 12:42:19 -994.150464 0.0328 MDMin: 66 12:42:20 -994.150240 0.0378 MDMin: 67 12:42:21 -994.149948 0.0784 MDMin: 68 12:42:22 -994.149783 0.0910 MDMin: 69 12:42:23 -994.149709 0.0276 MDMin: 70 12:42:23 -994.149499 0.0262 MDMin: 71 12:42:24 -994.149168 0.0334 MDMin: 72 12:42:25 -994.148836 0.1054 MDMin: 73 12:42:25 -994.148755 0.0213 MDMin: 74 12:42:26 -994.148628 0.0206 MDMin: 75 12:42:27 -994.148405 0.0240 MDMin: 76 12:42:28 -994.148155 0.0599 MDMin: 77 12:42:29 -994.148057 0.0298 MDMin: 78 12:42:29 -994.147988 0.0187 MDMin: 79 12:42:30 -994.147820 0.0185 MDMin: 80 12:42:31 -994.147549 0.0183 MDMin: 81 12:42:32 -994.146357 0.1910 MDMin: 82 12:42:33 -994.146009 0.1980 MDMin: 83 12:42:34 -994.145322 0.1897 MDMin: 84 12:42:34 -994.144441 0.1482 MDMin: 85 12:42:35 -994.144016 0.1238 MDMin: 86 12:42:35 -994.143843 0.1140 MDMin: 87 12:42:36 -994.143268 0.0923 MDMin: 88 12:42:37 -994.142574 0.0928 MDMin: 89 12:42:38 -994.142218 0.0944 MDMin: 90 12:42:38 -994.141987 0.0960 MDMin: 91 12:42:39 -994.141497 0.0993 MDMin: 92 12:42:40 -994.140779 0.1057 MDMin: 93 12:42:40 -994.140092 0.1144 MDMin: 94 12:42:41 -994.139827 0.1185 MDMin: 95 12:42:41 -994.139634 0.1214 MDMin: 96 12:42:42 -994.139232 0.1267 MDMin: 97 12:42:42 -994.138658 0.1326 MDMin: 98 12:42:43 -994.138101 0.1351 MDMin: 99 12:42:44 -994.137884 0.1350 MDMin: 100 12:42:45 -994.137744 0.1345 MDMin: 101 12:42:45 -994.137427 0.1321 MDMin: 102 12:42:46 -994.136954 0.1251 MDMin: 103 12:42:47 -994.136398 0.1117 MDMin: 104 12:42:48 -994.136080 0.1602 MDMin: 105 12:42:49 -994.136009 0.0997 MDMin: 106 12:42:49 -994.135753 0.0908 MDMin: 107 12:42:50 -994.135581 0.0846 MDMin: 108 12:42:51 -994.135464 0.0803 MDMin: 109 12:42:52 -994.135288 0.0738 MDMin: 110 12:42:53 -994.135069 0.0657 MDMin: 111 12:42:54 -994.134907 0.0787 MDMin: 112 12:42:55 -994.134820 0.0562 MDMin: 113 12:42:56 -994.134685 0.0512 MDMin: 114 12:42:56 -994.134501 0.0569 MDMin: 115 12:42:57 -994.134352 0.0881 MDMin: 116 12:42:58 -994.134286 0.0371 MDMin: 117 12:42:58 -994.134187 0.0339 MDMin: 118 12:42:59 -994.134047 0.0532 MDMin: 119 12:43:00 -994.133925 0.0921 MDMin: 120 12:43:00 -994.133873 0.0347 MDMin: 121 12:43:01 -994.133806 0.0266 MDMin: 122 12:43:02 -994.133710 0.0526 MDMin: 123 12:43:03 -994.133623 0.1038 MDMin: 124 12:43:04 -994.133583 0.0485 MDMin: 125 12:43:04 -994.133540 0.0334 MDMin: 126 12:43:05 -994.133475 0.0555 MDMin: 127 12:43:06 -994.133413 0.1019 MDMin: 128 12:43:06 -994.133381 0.0575 MDMin: 129 12:43:07 -994.133353 0.0269 MDMin: 130 12:43:08 -994.133309 0.0399 MDMin: 131 12:43:09 -994.133260 0.0814 MDMin: 132 12:43:09 -994.133233 0.0683 MDMin: 133 12:43:10 -994.133218 0.0210 MDMin: 134 12:43:10 -994.133187 0.0207 MDMin: 135 12:43:10 -994.133146 0.0462 MDMin: 136 12:43:11 -994.133119 0.0985 MDMin: 137 12:43:12 -994.133111 0.0198 MDMin: 138 12:43:12 -994.133092 0.0195 MDMin: 139 12:43:13 -994.133069 0.0261 MDMin: 140 12:43:13 -994.133054 0.0874 MDMin: 141 12:43:14 -994.133051 0.0185 MDMin: 142 12:43:15 -994.133048 0.0183 MDMin: 143 12:43:15 -994.133045 0.0191 MDMin: 144 12:43:16 -994.133045 0.0502 MDMin: 145 12:43:17 -994.133046 0.0290 MDMin: 146 12:43:18 -994.133048 0.0174 MDMin: 147 12:43:18 -994.133052 0.0171 MDMin: 148 12:43:19 -994.133016 0.2194 MDMin: 149 12:43:19 -994.132955 0.2064 MDMin: 150 12:43:20 -994.132838 0.1693 MDMin: 151 12:43:20 -994.132714 0.1178 MDMin: 152 12:43:21 -994.132708 0.1958 MDMin: 153 12:43:22 -994.132717 0.0886 MDMin: 154 12:43:23 -994.132789 0.1102 MDMin: 155 12:43:24 -994.132818 0.0726 MDMin: 156 12:43:24 -994.132906 0.0649 MDMin: 157 12:43:25 -994.133097 0.0534 MDMin: 158 12:43:26 -994.133390 0.1003 MDMin: 159 12:43:27 -994.133500 0.0573 MDMin: 160 12:43:28 -994.133560 0.0380 MDMin: 161 12:43:29 -994.133764 0.0439 MDMin: 162 12:43:30 -994.134089 0.0637 MDMin: 163 12:43:31 -994.134401 0.0998 MDMin: 164 12:43:32 -994.134583 0.1190 MDMin: 165 12:43:32 -994.134770 0.1526 MDMin: 166 12:43:33 -994.135045 0.2082 MDMin: 167 12:43:34 -994.135384 0.2626 MDMin: 168 12:43:34 -994.135734 0.2544 MDMin: 169 12:43:35 -994.136005 0.2601 MDMin: 170 12:43:36 -994.136184 0.1458 MDMin: 171 12:43:36 -994.136490 0.1277 MDMin: 172 12:43:37 -994.136925 0.1874 MDMin: 173 12:43:38 -994.137201 0.1560 MDMin: 174 12:43:39 -994.137370 0.0760 MDMin: 175 12:43:39 -994.137773 0.0588 MDMin: 176 12:43:40 -994.138454 0.0821 MDMin: 177 12:43:40 -994.139098 0.2308 MDMin: 178 12:43:41 -994.139267 0.0352 MDMin: 179 12:43:42 -994.139750 0.0317 MDMin: 180 12:43:43 -994.140561 0.0326 MDMin: 181 12:43:44 -994.141625 0.1319 MDMin: 182 12:43:45 -994.141990 0.1196 MDMin: 183 12:43:46 -994.142145 0.0355 MDMin: 184 12:43:47 -994.142691 0.0419 MDMin: 185 12:43:47 -994.143310 0.0884 MDMin: 186 12:43:48 -994.143643 0.0556 MDMin: 187 12:43:49 -994.143919 0.0441 MDMin: 188 12:43:50 -994.144461 0.0485 MDMin: 189 12:43:51 -994.145271 0.0638 MDMin: 190 12:43:52 -994.145966 0.0970 MDMin: 191 12:43:53 -994.146372 0.0681 MDMin: 192 12:43:54 -994.147168 0.0761 MDMin: 193 12:43:54 -994.148656 0.0875 MDMin: 194 12:43:55 -994.150713 0.1154 MDMin: 195 12:43:56 -994.152545 0.1086 MDMin: 196 12:43:57 -994.154566 0.1213 MDMin: 197 12:43:58 -994.158169 0.1494 MDMin: 198 12:43:58 -994.163916 0.1891 MDMin: 199 12:43:59 -994.170411 0.2125 MDMin: 200 12:43:59 -994.175734 0.2159 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 994.328598 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5046479942776614 Migration Energy: 1.2167546039848958 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:44:01 -1946.994023 2.7197 MDMin: 1 12:44:02 -1947.485343 1.8289 MDMin: 2 12:44:02 -1948.000410 0.7187 MDMin: 3 12:44:03 -1948.080270 0.7706 MDMin: 4 12:44:04 -1948.125321 1.1122 MDMin: 5 12:44:05 -1948.139775 0.3584 MDMin: 6 12:44:06 -1948.157741 0.3050 MDMin: 7 12:44:06 -1948.165008 0.2455 MDMin: 8 12:44:07 -1948.169737 0.1968 MDMin: 9 12:44:08 -1948.174028 0.1485 MDMin: 10 12:44:09 -1948.177776 0.1354 MDMin: 11 12:44:10 -1948.180409 0.1087 MDMin: 12 12:44:11 -1948.182435 0.0933 MDMin: 13 12:44:12 -1948.184494 0.0998 MDMin: 14 12:44:12 -1948.186366 0.1104 MDMin: 15 12:44:14 -1948.187674 0.1222 MDMin: 16 12:44:14 -1948.188706 0.1349 MDMin: 17 12:44:15 -1948.189833 0.1515 MDMin: 18 12:44:16 -1948.190918 0.1680 MDMin: 19 12:44:17 -1948.191705 0.1762 MDMin: 20 12:44:18 -1948.192314 0.1756 MDMin: 21 12:44:18 -1948.192987 0.1630 MDMin: 22 12:44:18 -1948.193672 0.1704 MDMin: 23 12:44:19 -1948.194179 0.1704 MDMin: 24 12:44:20 -1948.194558 0.1673 MDMin: 25 12:44:20 -1948.194715 0.3019 MDMin: 26 12:44:21 -1948.194477 0.2216 MDMin: 27 12:44:22 -1948.194070 0.1310 MDMin: 28 12:44:22 -1948.194046 0.1704 MDMin: 29 12:44:23 -1948.194197 0.0735 MDMin: 30 12:44:24 -1948.194529 0.0561 MDMin: 31 12:44:25 -1948.195098 0.0627 MDMin: 32 12:44:26 -1948.195783 0.1275 MDMin: 33 12:44:26 -1948.196036 0.1663 MDMin: 34 12:44:28 -1948.196166 0.1928 MDMin: 35 12:44:28 -1948.196443 0.2640 MDMin: 36 12:44:29 -1948.196750 0.3621 MDMin: 37 12:44:29 -1948.196981 0.3911 MDMin: 38 12:44:30 -1948.197060 0.3046 MDMin: 39 12:44:31 -1948.197009 0.3222 MDMin: 40 12:44:32 -1948.196988 0.2548 MDMin: 41 12:44:33 -1948.196887 0.2195 MDMin: 42 12:44:34 -1948.196826 0.2046 MDMin: 43 12:44:35 -1948.196747 0.1883 MDMin: 44 12:44:36 -1948.196603 0.1630 MDMin: 45 12:44:37 -1948.196416 0.1374 MDMin: 46 12:44:37 -1948.196300 0.1250 MDMin: 47 12:44:39 -1948.196211 0.1165 MDMin: 48 12:44:40 -1948.196036 0.1015 MDMin: 49 12:44:41 -1948.195780 0.0847 MDMin: 50 12:44:42 -1948.195593 0.1532 MDMin: 51 12:44:42 -1948.195511 0.0682 MDMin: 52 12:44:43 -1948.195313 0.0590 MDMin: 53 12:44:44 -1948.194986 0.0506 MDMin: 54 12:44:45 -1948.194623 0.2033 MDMin: 55 12:44:45 -1948.194510 0.0735 MDMin: 56 12:44:46 -1948.194441 0.0454 MDMin: 57 12:44:47 -1948.194232 0.0434 MDMin: 58 12:44:48 -1948.193902 0.0522 MDMin: 59 12:44:49 -1948.193575 0.1794 MDMin: 60 12:44:50 -1948.193478 0.0364 MDMin: 61 12:44:50 -1948.193362 0.0354 MDMin: 62 12:44:51 -1948.193138 0.0335 MDMin: 63 12:44:52 -1948.192846 0.0934 MDMin: 64 12:44:53 -1948.192683 0.0989 MDMin: 65 12:44:53 -1948.192614 0.0292 MDMin: 66 12:44:54 -1948.192408 0.0277 MDMin: 67 12:44:55 -1948.192097 0.0491 MDMin: 68 12:44:56 -1948.191828 0.1352 MDMin: 69 12:44:57 -1948.191753 0.0231 MDMin: 70 12:44:58 -1948.191589 0.0220 MDMin: 71 12:44:59 -1948.191321 0.0296 MDMin: 72 12:45:00 -1948.191029 0.0976 MDMin: 73 12:45:00 -1948.190933 0.0450 MDMin: 74 12:45:01 -1948.190874 0.0179 MDMin: 75 12:45:02 -1948.190706 0.0171 MDMin: 76 12:45:02 -1948.190069 0.1882 MDMin: 77 12:45:03 -1948.189679 0.1915 MDMin: 78 12:45:04 -1948.188950 0.1697 MDMin: 79 12:45:05 -1948.188073 0.1683 MDMin: 80 12:45:06 -1948.187768 0.1019 MDMin: 81 12:45:07 -1948.187599 0.0932 MDMin: 82 12:45:07 -1948.187084 0.0786 MDMin: 83 12:45:08 -1948.186315 0.0800 MDMin: 84 12:45:09 -1948.185742 0.1273 MDMin: 85 12:45:09 -1948.185559 0.0869 MDMin: 86 12:45:10 -1948.185095 0.0930 MDMin: 87 12:45:11 -1948.184387 0.1037 MDMin: 88 12:45:12 -1948.183502 0.1180 MDMin: 89 12:45:13 -1948.182552 0.1303 MDMin: 90 12:45:13 -1948.181992 0.1866 MDMin: 91 12:45:14 -1948.181885 0.1330 MDMin: 92 12:45:14 -1948.181490 0.1310 MDMin: 93 12:45:15 -1948.181239 0.1282 MDMin: 94 12:45:16 -1948.181086 0.1259 MDMin: 95 12:45:17 -1948.180822 0.1210 MDMin: 96 12:45:17 -1948.180461 0.1124 MDMin: 97 12:45:18 -1948.180174 0.1051 MDMin: 98 12:45:19 -1948.180048 0.1004 MDMin: 99 12:45:20 -1948.179851 0.0940 MDMin: 100 12:45:21 -1948.179565 0.0843 MDMin: 101 12:45:22 -1948.179305 0.0943 MDMin: 102 12:45:23 -1948.179188 0.0711 MDMin: 103 12:45:24 -1948.179055 0.0665 MDMin: 104 12:45:25 -1948.178853 0.0595 MDMin: 105 12:45:26 -1948.178634 0.0726 MDMin: 106 12:45:26 -1948.178511 0.0530 MDMin: 107 12:45:27 -1948.178426 0.0454 MDMin: 108 12:45:28 -1948.178278 0.0407 MDMin: 109 12:45:29 -1948.178079 0.0492 MDMin: 110 12:45:30 -1948.177930 0.0769 MDMin: 111 12:45:31 -1948.177873 0.0288 MDMin: 112 12:45:31 -1948.177760 0.0258 MDMin: 113 12:45:32 -1948.177592 0.0269 MDMin: 114 12:45:33 -1948.177423 0.0730 MDMin: 115 12:45:34 -1948.177365 0.0384 MDMin: 116 12:45:35 -1948.177330 0.0239 MDMin: 117 12:45:36 -1948.177246 0.0235 MDMin: 118 12:45:36 -1948.177122 0.0229 MDMin: 119 12:45:37 -1948.176977 0.0379 MDMin: 120 12:45:38 -1948.176906 0.0795 MDMin: 121 12:45:38 -1948.176892 0.0239 MDMin: 122 12:45:39 -1948.176839 0.0435 MDMin: 123 12:45:40 -1948.176820 0.0209 MDMin: 124 12:45:40 -1948.176784 0.0206 MDMin: 125 12:45:41 -1948.176734 0.0201 MDMin: 126 12:45:42 -1948.176689 0.0374 MDMin: 127 12:45:43 -1948.176675 0.0254 MDMin: 128 12:45:44 -1948.176668 0.0193 MDMin: 129 12:45:45 -1948.176652 0.0190 MDMin: 130 12:45:45 -1948.176632 0.0186 MDMin: 131 12:45:46 -1948.176619 0.0333 MDMin: 132 12:45:47 -1948.176616 0.0180 MDMin: 133 12:45:47 -1948.176614 0.0178 MDMin: 134 12:45:48 -1948.176613 0.0176 MDMin: 135 12:45:49 -1948.176553 0.2043 MDMin: 136 12:45:50 -1948.176496 0.1952 MDMin: 137 12:45:50 -1948.176394 0.1641 MDMin: 138 12:45:51 -1948.176301 0.1194 MDMin: 139 12:45:52 -1948.176301 0.2176 MDMin: 140 12:45:53 -1948.176308 0.1023 MDMin: 141 12:45:53 -1948.176362 0.1010 MDMin: 142 12:45:54 -1948.176399 0.0844 MDMin: 143 12:45:55 -1948.176438 0.0804 MDMin: 144 12:45:55 -1948.176537 0.0720 MDMin: 145 12:45:56 -1948.176728 0.0607 MDMin: 146 12:45:57 -1948.176891 0.0951 MDMin: 147 12:45:57 -1948.176955 0.0521 MDMin: 148 12:45:59 -1948.177162 0.0461 MDMin: 149 12:45:59 -1948.177520 0.0528 MDMin: 150 12:46:00 -1948.177912 0.0948 MDMin: 151 12:46:01 -1948.178123 0.1126 MDMin: 152 12:46:03 -1948.178311 0.1459 MDMin: 153 12:46:04 -1948.178609 0.2136 MDMin: 154 12:46:04 -1948.179000 0.2864 MDMin: 155 12:46:05 -1948.179439 0.2501 MDMin: 156 12:46:06 -1948.179799 0.3090 MDMin: 157 12:46:07 -1948.179977 0.1304 MDMin: 158 12:46:08 -1948.180398 0.1123 MDMin: 159 12:46:08 -1948.181147 0.1248 MDMin: 160 12:46:09 -1948.181802 0.2948 MDMin: 161 12:46:10 -1948.181976 0.0468 MDMin: 162 12:46:11 -1948.182628 0.0892 MDMin: 163 12:46:12 -1948.183252 0.1628 MDMin: 164 12:46:13 -1948.183521 0.0369 MDMin: 165 12:46:14 -1948.184012 0.0376 MDMin: 166 12:46:15 -1948.184819 0.0705 MDMin: 167 12:46:15 -1948.185578 0.1383 MDMin: 168 12:46:16 -1948.185895 0.0401 MDMin: 169 12:46:17 -1948.186441 0.0408 MDMin: 170 12:46:17 -1948.187331 0.0585 MDMin: 171 12:46:18 -1948.188220 0.1188 MDMin: 172 12:46:19 -1948.188638 0.0450 MDMin: 173 12:46:20 -1948.189142 0.0441 MDMin: 174 12:46:22 -1948.189989 0.0476 MDMin: 175 12:46:22 -1948.190981 0.0958 MDMin: 176 12:46:23 -1948.191603 0.0795 MDMin: 177 12:46:24 -1948.192063 0.0471 MDMin: 178 12:46:25 -1948.192891 0.0478 MDMin: 179 12:46:26 -1948.194051 0.0771 MDMin: 180 12:46:26 -1948.194991 0.1167 MDMin: 181 12:46:27 -1948.195476 0.0494 MDMin: 182 12:46:28 -1948.196270 0.0496 MDMin: 183 12:46:29 -1948.197454 0.0679 MDMin: 184 12:46:30 -1948.198558 0.1209 MDMin: 185 12:46:31 -1948.199127 0.0519 MDMin: 186 12:46:32 -1948.199807 0.0488 MDMin: 187 12:46:33 -1948.200844 0.0585 MDMin: 188 12:46:33 -1948.201950 0.1049 MDMin: 189 12:46:34 -1948.202619 0.0761 MDMin: 190 12:46:35 -1948.203169 0.0445 MDMin: 191 12:46:36 -1948.204043 0.0451 MDMin: 192 12:46:36 -1948.205119 0.0872 MDMin: 193 12:46:37 -1948.205865 0.0999 MDMin: 194 12:46:38 -1948.206287 0.0374 MDMin: 195 12:46:39 -1948.207008 0.0352 MDMin: 196 12:46:39 -1948.207998 0.0679 MDMin: 197 12:46:40 -1948.208783 0.1163 MDMin: 198 12:46:41 -1948.209113 0.0278 MDMin: 199 12:46:42 -1948.209658 0.0262 MDMin: 200 12:46:42 -1948.210446 0.0537 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1948.373934 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5039273799534385 Migration Energy: 1.2121386404310215 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:46:46 -3370.233658 2.7200 MDMin: 1 12:46:47 -3370.725093 1.8286 MDMin: 2 12:46:48 -3371.240028 0.7185 MDMin: 3 12:46:49 -3371.319885 0.7700 MDMin: 4 12:46:51 -3371.365051 1.1140 MDMin: 5 12:46:52 -3371.379545 0.3585 MDMin: 6 12:46:53 -3371.397539 0.3050 MDMin: 7 12:46:55 -3371.404839 0.2455 MDMin: 8 12:46:56 -3371.409589 0.1969 MDMin: 9 12:46:57 -3371.413904 0.1485 MDMin: 10 12:46:58 -3371.417672 0.1359 MDMin: 11 12:46:59 -3371.420312 0.1090 MDMin: 12 12:47:00 -3371.422336 0.0937 MDMin: 13 12:47:01 -3371.424394 0.1002 MDMin: 14 12:47:02 -3371.426260 0.1109 MDMin: 15 12:47:02 -3371.427558 0.1227 MDMin: 16 12:47:04 -3371.428579 0.1353 MDMin: 17 12:47:05 -3371.429697 0.1518 MDMin: 18 12:47:06 -3371.430773 0.1681 MDMin: 19 12:47:07 -3371.431550 0.1761 MDMin: 20 12:47:08 -3371.432151 0.1754 MDMin: 21 12:47:09 -3371.432819 0.1629 MDMin: 22 12:47:10 -3371.433502 0.1670 MDMin: 23 12:47:11 -3371.434009 0.1671 MDMin: 24 12:47:12 -3371.434388 0.1643 MDMin: 25 12:47:13 -3371.434665 0.3032 MDMin: 26 12:47:14 -3371.434433 0.2217 MDMin: 27 12:47:15 -3371.434051 0.1313 MDMin: 28 12:47:16 -3371.434071 0.1719 MDMin: 29 12:47:16 -3371.434228 0.0738 MDMin: 30 12:47:17 -3371.434572 0.0562 MDMin: 31 12:47:18 -3371.435130 0.0637 MDMin: 32 12:47:19 -3371.435778 0.1333 MDMin: 33 12:47:20 -3371.436025 0.1794 MDMin: 34 12:47:21 -3371.436122 0.2043 MDMin: 35 12:47:22 -3371.436352 0.2766 MDMin: 36 12:47:22 -3371.436593 0.3664 MDMin: 37 12:47:23 -3371.436757 0.3898 MDMin: 38 12:47:24 -3371.436804 0.3735 MDMin: 39 12:47:25 -3371.436818 0.3633 MDMin: 40 12:47:26 -3371.436837 0.3261 MDMin: 41 12:47:27 -3371.436812 0.2643 MDMin: 42 12:47:28 -3371.436735 0.2151 MDMin: 43 12:47:29 -3371.436702 0.2035 MDMin: 44 12:47:30 -3371.436635 0.1824 MDMin: 45 12:47:31 -3371.436503 0.1508 MDMin: 46 12:47:32 -3371.436342 0.1678 MDMin: 47 12:47:33 -3371.436275 0.1146 MDMin: 48 12:47:33 -3371.436204 0.1063 MDMin: 49 12:47:34 -3371.436063 0.0917 MDMin: 50 12:47:35 -3371.435861 0.1178 MDMin: 51 12:47:36 -3371.435731 0.1253 MDMin: 52 12:47:37 -3371.435674 0.0626 MDMin: 53 12:47:38 -3371.435514 0.0538 MDMin: 54 12:47:39 -3371.435250 0.0502 MDMin: 55 12:47:40 -3371.434945 0.1601 MDMin: 56 12:47:40 -3371.434850 0.0696 MDMin: 57 12:47:41 -3371.434799 0.0444 MDMin: 58 12:47:41 -3371.434636 0.0423 MDMin: 59 12:47:42 -3371.434391 0.0617 MDMin: 60 12:47:43 -3371.434198 0.1350 MDMin: 61 12:47:44 -3371.434130 0.0363 MDMin: 62 12:47:45 -3371.433970 0.0345 MDMin: 63 12:47:46 -3371.433709 0.0318 MDMin: 64 12:47:47 -3371.433404 0.1205 MDMin: 65 12:47:48 -3371.433297 0.0817 MDMin: 66 12:47:49 -3371.433247 0.0274 MDMin: 67 12:47:49 -3371.433083 0.0299 MDMin: 68 12:47:50 -3371.432819 0.1869 MDMin: 69 12:47:51 -3371.432489 0.1885 MDMin: 70 12:47:52 -3371.431955 0.1729 MDMin: 71 12:47:53 -3371.431443 0.1465 MDMin: 72 12:47:54 -3371.431186 0.1309 MDMin: 73 12:47:55 -3371.430830 0.1091 MDMin: 74 12:47:56 -3371.430293 0.0770 MDMin: 75 12:47:57 -3371.429819 0.1076 MDMin: 76 12:47:58 -3371.429586 0.0716 MDMin: 77 12:48:00 -3371.429228 0.0731 MDMin: 78 12:48:01 -3371.428704 0.0765 MDMin: 79 12:48:02 -3371.428250 0.0951 MDMin: 80 12:48:02 -3371.428022 0.0854 MDMin: 81 12:48:03 -3371.427724 0.0906 MDMin: 82 12:48:04 -3371.427289 0.0986 MDMin: 83 12:48:05 -3371.426867 0.1069 MDMin: 84 12:48:06 -3371.426618 0.1119 MDMin: 85 12:48:07 -3371.426387 0.1164 MDMin: 86 12:48:07 -3371.426044 0.1222 MDMin: 87 12:48:09 -3371.425654 0.1273 MDMin: 88 12:48:10 -3371.425380 0.1297 MDMin: 89 12:48:10 -3371.425190 0.1305 MDMin: 90 12:48:11 -3371.424910 0.1306 MDMin: 91 12:48:13 -3371.424553 0.1284 MDMin: 92 12:48:14 -3371.424271 0.1250 MDMin: 93 12:48:15 -3371.424105 0.1222 MDMin: 94 12:48:15 -3371.423872 0.1176 MDMin: 95 12:48:16 -3371.423557 0.1100 MDMin: 96 12:48:17 -3371.423286 0.1025 MDMin: 97 12:48:18 -3371.423134 0.0981 MDMin: 98 12:48:19 -3371.422943 0.0922 MDMin: 99 12:48:19 -3371.422676 0.0838 MDMin: 100 12:48:20 -3371.422426 0.0817 MDMin: 101 12:48:21 -3371.422282 0.0712 MDMin: 102 12:48:22 -3371.422128 0.0664 MDMin: 103 12:48:23 -3371.421909 0.0596 MDMin: 104 12:48:24 -3371.421680 0.0701 MDMin: 105 12:48:25 -3371.421537 0.0488 MDMin: 106 12:48:26 -3371.421418 0.0456 MDMin: 107 12:48:27 -3371.421240 0.0409 MDMin: 108 12:48:28 -3371.421026 0.0578 MDMin: 109 12:48:29 -3371.420878 0.0542 MDMin: 110 12:48:29 -3371.420789 0.0301 MDMin: 111 12:48:30 -3371.420641 0.0276 MDMin: 112 12:48:31 -3371.420438 0.0446 MDMin: 113 12:48:32 -3371.420277 0.0646 MDMin: 114 12:48:32 -3371.420208 0.0262 MDMin: 115 12:48:33 -3371.420087 0.0259 MDMin: 116 12:48:34 -3371.419908 0.0331 MDMin: 117 12:48:35 -3371.419743 0.0659 MDMin: 118 12:48:36 -3371.419681 0.0244 MDMin: 119 12:48:37 -3371.419602 0.0242 MDMin: 120 12:48:37 -3371.419477 0.0263 MDMin: 121 12:48:38 -3371.419342 0.0520 MDMin: 122 12:48:39 -3371.419275 0.0352 MDMin: 123 12:48:41 -3371.419228 0.0227 MDMin: 124 12:48:41 -3371.419138 0.0223 MDMin: 125 12:48:42 -3371.419011 0.0327 MDMin: 126 12:48:43 -3371.418911 0.0796 MDMin: 127 12:48:44 -3371.418881 0.0211 MDMin: 128 12:48:45 -3371.418813 0.0208 MDMin: 129 12:48:45 -3371.418713 0.0287 MDMin: 130 12:48:46 -3371.418619 0.0922 MDMin: 131 12:48:47 -3371.418593 0.0251 MDMin: 132 12:48:48 -3371.418565 0.0194 MDMin: 133 12:48:48 -3371.418415 0.1682 MDMin: 134 12:48:50 -3371.418318 0.1699 MDMin: 135 12:48:50 -3371.418124 0.1540 MDMin: 136 12:48:52 -3371.417869 0.1211 MDMin: 137 12:48:52 -3371.417766 0.2331 MDMin: 138 12:48:53 -3371.417745 0.1068 MDMin: 139 12:48:54 -3371.417678 0.1119 MDMin: 140 12:48:54 -3371.417658 0.0899 MDMin: 141 12:48:55 -3371.417648 0.0857 MDMin: 142 12:48:56 -3371.417644 0.0774 MDMin: 143 12:48:57 -3371.417677 0.0663 MDMin: 144 12:48:57 -3371.417726 0.1003 MDMin: 145 12:48:58 -3371.417750 0.0567 MDMin: 146 12:48:59 -3371.417836 0.0501 MDMin: 147 12:49:00 -3371.417940 0.0905 MDMin: 148 12:49:01 -3371.417947 0.0788 MDMin: 149 12:49:02 -3371.417971 0.0611 MDMin: 150 12:49:02 -3371.418026 0.0735 MDMin: 151 12:49:03 -3371.418066 0.0441 MDMin: 152 12:49:04 -3371.418102 0.0369 MDMin: 153 12:49:05 -3371.418190 0.0310 MDMin: 154 12:49:06 -3371.418351 0.0421 MDMin: 155 12:49:07 -3371.418520 0.0846 MDMin: 156 12:49:08 -3371.418606 0.0435 MDMin: 157 12:49:08 -3371.418733 0.0481 MDMin: 158 12:49:09 -3371.418956 0.0568 MDMin: 159 12:49:10 -3371.419248 0.0786 MDMin: 160 12:49:10 -3371.419515 0.0864 MDMin: 161 12:49:11 -3371.419792 0.0919 MDMin: 162 12:49:11 -3371.420320 0.1097 MDMin: 163 12:49:12 -3371.421491 0.1373 MDMin: 164 12:49:12 -3371.423990 0.1716 MDMin: 165 12:49:13 -3371.428643 0.2069 MDMin: 166 12:49:13 -3371.436658 0.2583 MDMin: 167 12:49:14 -3371.449238 0.2685 MDMin: 168 12:49:16 -3371.463202 0.2904 MDMin: 169 12:49:16 -3371.472001 0.2821 MDMin: 170 12:49:17 -3371.476452 0.2100 MDMin: 171 12:49:17 -3371.479772 0.1981 MDMin: 172 12:49:18 -3371.482127 0.1950 MDMin: 173 12:49:18 -3371.483364 0.1832 MDMin: 174 12:49:19 -3371.484076 0.1635 MDMin: 175 12:49:20 -3371.484729 0.1567 MDMin: 176 12:49:20 -3371.485277 0.1821 MDMin: 177 12:49:21 -3371.485609 0.1813 MDMin: 178 12:49:22 -3371.485821 0.1466 MDMin: 179 12:49:23 -3371.486045 0.1449 MDMin: 180 12:49:23 -3371.486263 0.1644 MDMin: 181 12:49:24 -3371.486409 0.1680 MDMin: 182 12:49:25 -3371.486505 0.1406 MDMin: 183 12:49:25 -3371.486615 0.1389 MDMin: 184 12:49:26 -3371.486734 0.1413 MDMin: 185 12:49:27 -3371.486818 0.1546 MDMin: 186 12:49:28 -3371.486872 0.1315 MDMin: 187 12:49:28 -3371.486936 0.1284 MDMin: 188 12:49:29 -3371.487011 0.1239 MDMin: 189 12:49:30 -3371.487067 0.1394 MDMin: 190 12:49:31 -3371.487100 0.1167 MDMin: 191 12:49:31 -3371.487142 0.1126 MDMin: 192 12:49:32 -3371.487193 0.1067 MDMin: 193 12:49:33 -3371.487233 0.1209 MDMin: 194 12:49:33 -3371.487255 0.0982 MDMin: 195 12:49:34 -3371.487283 0.0939 MDMin: 196 12:49:35 -3371.487319 0.0877 MDMin: 197 12:49:36 -3371.487348 0.1003 MDMin: 198 12:49:36 -3371.487364 0.0793 MDMin: 199 12:49:37 -3371.487383 0.0754 MDMin: 200 12:49:37 -3371.487409 0.0699 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3371.621268 Iterations: 15 Function evaluations: 31 Formation Energy: 1.503587201443679 Migration Energy: 1.20514481790633 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2167546039848958, 1.5046479942776614] [5, 1.2121386404310215, 1.5039273799534385] [6, 1.20514481790633, 1.503587201443679] [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: [1.2167546039848958, 1.2121386404310215] Fitting Results: (array([1.20729566, 0.60537227]), 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: [1.2121386404310215, 1.20514481790633] Fitting Results: (array([1.19553792, 2.0750902 ]), 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: [1.2167546039848958, 1.2121386404310215, 1.20514481790633] Fitting Results: (array([1.20212448, 0.97911851]), array([7.49273063e-06]), 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: [1.5046479942776614, 1.5039273799534385] Fitting Results: (array([1.50317133, 0.0945068 ]), 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: [1.5039273799534385, 1.503587201443679] Fitting Results: (array([1.50311992, 0.10093209]), 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: [1.5046479942776614, 1.5039273799534385, 1.503587201443679] Fitting Results: (array([1.50314872, 0.09614073]), array([1.43204751e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1955379188339519, 0.0065865583648290205] Vacancy Formation Energy: [1.5031199232709327, 2.879500761410192e-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" 1.1955379188339519 "source-unit" "eV" "source-std-uncert-value" 0.0065865583648290205 } "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" 3.8890872895717616 "source-unit" "angstrom" } "host-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "host-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } } { "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" 1.5031199232709327 "source-unit" "eV" "source-std-uncert-value" 2.879500761410192e-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" 3.8890872895717616 "source-unit" "angstrom" } "host-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "host-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.640000001901322 "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" 3.8890872895717616 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8890872895717616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8890872895717616 "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" [ "Pd" ] } } ]