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_JeongLee_2020_PdC__MO_068985622065_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 12:41:40 -992.959507 2.7097 MDMin: 1 12:41:41 -993.447693 1.8255 MDMin: 2 12:41:41 -993.961694 0.7168 MDMin: 3 12:41:42 -994.041514 0.7741 MDMin: 4 12:41:43 -994.085557 1.1040 MDMin: 5 12:41:43 -994.099705 0.3598 MDMin: 6 12:41:44 -994.118537 0.2541 MDMin: 7 12:41:45 -994.125779 0.2840 MDMin: 8 12:41:45 -994.129735 0.2434 MDMin: 9 12:41:46 -994.134180 0.1873 MDMin: 10 12:41:46 -994.138310 0.1570 MDMin: 11 12:41:46 -994.140727 0.1081 MDMin: 12 12:41:47 -994.142528 0.0812 MDMin: 13 12:41:48 -994.144827 0.0705 MDMin: 14 12:41:48 -994.147063 0.1182 MDMin: 15 12:41:49 -994.148280 0.0938 MDMin: 16 12:41:50 -994.149105 0.0900 MDMin: 17 12:41:50 -994.150338 0.1048 MDMin: 18 12:41:51 -994.151702 0.1274 MDMin: 19 12:41:52 -994.152498 0.1436 MDMin: 20 12:41:53 -994.152901 0.1510 MDMin: 21 12:41:54 -994.153575 0.1819 MDMin: 22 12:41:54 -994.154433 0.2115 MDMin: 23 12:41:55 -994.154487 0.2993 MDMin: 24 12:41:56 -994.154360 0.2426 MDMin: 25 12:41:56 -994.153961 0.1566 MDMin: 26 12:41:57 -994.153626 0.0723 MDMin: 27 12:41:57 -994.154314 0.2052 MDMin: 28 12:41:58 -994.154498 0.0861 MDMin: 29 12:41:59 -994.155143 0.1038 MDMin: 30 12:41:59 -994.155369 0.1072 MDMin: 31 12:42:00 -994.155677 0.1347 MDMin: 32 12:42:00 -994.156028 0.1967 MDMin: 33 12:42:01 -994.156259 0.2545 MDMin: 34 12:42:02 -994.156330 0.2776 MDMin: 35 12:42:03 -994.156352 0.2875 MDMin: 36 12:42:03 -994.156352 0.2939 MDMin: 37 12:42:04 -994.156278 0.2873 MDMin: 38 12:42:04 -994.156163 0.2781 MDMin: 39 12:42:05 -994.156092 0.2732 MDMin: 40 12:42:06 -994.155956 0.2625 MDMin: 41 12:42:06 -994.155719 0.2428 MDMin: 42 12:42:07 -994.155476 0.2233 MDMin: 43 12:42:08 -994.155355 0.2142 MDMin: 44 12:42:09 -994.155186 0.2015 MDMin: 45 12:42:09 -994.154916 0.1812 MDMin: 46 12:42:10 -994.154632 0.1610 MDMin: 47 12:42:11 -994.154475 0.1507 MDMin: 48 12:42:11 -994.154316 0.1407 MDMin: 49 12:42:12 -994.154058 0.1252 MDMin: 50 12:42:12 -994.153753 0.1334 MDMin: 51 12:42:12 -994.153561 0.0988 MDMin: 52 12:42:13 -994.153426 0.0925 MDMin: 53 12:42:13 -994.153184 0.0819 MDMin: 54 12:42:14 -994.152849 0.1139 MDMin: 55 12:42:15 -994.152607 0.1350 MDMin: 56 12:42:16 -994.152495 0.0568 MDMin: 57 12:42:16 -994.152261 0.0499 MDMin: 58 12:42:17 -994.151893 0.0758 MDMin: 59 12:42:18 -994.151547 0.1655 MDMin: 60 12:42:18 -994.151437 0.0404 MDMin: 61 12:42:19 -994.151272 0.0383 MDMin: 62 12:42:19 -994.150993 0.0619 MDMin: 63 12:42:20 -994.150703 0.1179 MDMin: 64 12:42:21 -994.150581 0.0571 MDMin: 65 12:42:21 -994.150464 0.0328 MDMin: 66 12:42:22 -994.150240 0.0378 MDMin: 67 12:42:23 -994.149948 0.0784 MDMin: 68 12:42:23 -994.149783 0.0910 MDMin: 69 12:42:24 -994.149709 0.0276 MDMin: 70 12:42:25 -994.149499 0.0262 MDMin: 71 12:42:25 -994.149168 0.0334 MDMin: 72 12:42:26 -994.148836 0.1054 MDMin: 73 12:42:26 -994.148755 0.0213 MDMin: 74 12:42:27 -994.148628 0.0206 MDMin: 75 12:42:27 -994.148406 0.0240 MDMin: 76 12:42:28 -994.148155 0.0599 MDMin: 77 12:42:28 -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 -994.146354 0.1910 MDMin: 82 12:42:32 -994.146006 0.1980 MDMin: 83 12:42:33 -994.145319 0.1896 MDMin: 84 12:42:34 -994.144437 0.1481 MDMin: 85 12:42:34 -994.144012 0.1237 MDMin: 86 12:42:34 -994.143839 0.1140 MDMin: 87 12:42:35 -994.143265 0.0923 MDMin: 88 12:42:36 -994.142573 0.0928 MDMin: 89 12:42:37 -994.142217 0.0944 MDMin: 90 12:42:37 -994.141986 0.0960 MDMin: 91 12:42:38 -994.141496 0.0993 MDMin: 92 12:42:38 -994.140781 0.1057 MDMin: 93 12:42:39 -994.140106 0.1143 MDMin: 94 12:42:39 -994.139847 0.1182 MDMin: 95 12:42:40 -994.139644 0.1213 MDMin: 96 12:42:40 -994.139241 0.1267 MDMin: 97 12:42:41 -994.138679 0.1324 MDMin: 98 12:42:42 -994.138185 0.1350 MDMin: 99 12:42:42 -994.137996 0.1352 MDMin: 100 12:42:43 -994.137800 0.1347 MDMin: 101 12:42:44 -994.137467 0.1325 MDMin: 102 12:42:45 -994.137066 0.1271 MDMin: 103 12:42:45 -994.136810 0.1221 MDMin: 104 12:42:46 -994.136684 0.1193 MDMin: 105 12:42:46 -994.136437 0.1129 MDMin: 106 12:42:47 -994.136075 0.1019 MDMin: 107 12:42:48 -994.135732 0.1174 MDMin: 108 12:42:48 -994.135610 0.0856 MDMin: 109 12:42:49 -994.135499 0.0816 MDMin: 110 12:42:49 -994.135293 0.0739 MDMin: 111 12:42:50 -994.135019 0.0633 MDMin: 112 12:42:51 -994.134820 0.1076 MDMin: 113 12:42:51 -994.134753 0.0534 MDMin: 114 12:42:52 -994.134602 0.0479 MDMin: 115 12:42:52 -994.134375 0.0397 MDMin: 116 12:42:53 -994.134102 0.0682 MDMin: 117 12:42:53 -994.133936 0.1993 MDMin: 118 12:42:54 -994.133907 0.0580 MDMin: 119 12:42:54 -994.133794 0.1029 MDMin: 120 12:42:55 -994.133753 0.0241 MDMin: 121 12:42:56 -994.133684 0.0238 MDMin: 122 12:42:57 -994.133584 0.0468 MDMin: 123 12:42:57 -994.133496 0.1148 MDMin: 124 12:42:58 -994.133467 0.0334 MDMin: 125 12:42:59 -994.133427 0.0273 MDMin: 126 12:43:00 -994.133367 0.0527 MDMin: 127 12:43:00 -994.133313 0.1033 MDMin: 128 12:43:01 -994.133290 0.0396 MDMin: 129 12:43:01 -994.133265 0.0232 MDMin: 130 12:43:02 -994.133227 0.0381 MDMin: 131 12:43:02 -994.133189 0.0755 MDMin: 132 12:43:03 -994.133171 0.0424 MDMin: 133 12:43:04 -994.133158 0.0204 MDMin: 134 12:43:04 -994.133134 0.0202 MDMin: 135 12:43:05 -994.133106 0.0444 MDMin: 136 12:43:05 -994.133092 0.0507 MDMin: 137 12:43:06 -994.133086 0.0194 MDMin: 138 12:43:07 -994.133073 0.0192 MDMin: 139 12:43:08 -994.133057 0.0230 MDMin: 140 12:43:08 -994.133047 0.0756 MDMin: 141 12:43:09 -994.133046 0.0182 MDMin: 142 12:43:10 -994.133045 0.0180 MDMin: 143 12:43:10 -994.133045 0.0177 MDMin: 144 12:43:11 -994.133048 0.0354 MDMin: 145 12:43:11 -994.133051 0.0359 MDMin: 146 12:43:12 -994.133053 0.0171 MDMin: 147 12:43:13 -994.133059 0.0169 MDMin: 148 12:43:13 -994.132871 0.2187 MDMin: 149 12:43:14 -994.132826 0.2064 MDMin: 150 12:43:15 -994.132748 0.1705 MDMin: 151 12:43:15 -994.132695 0.1209 MDMin: 152 12:43:16 -994.132728 0.2293 MDMin: 153 12:43:16 -994.132742 0.1000 MDMin: 154 12:43:17 -994.132829 0.1225 MDMin: 155 12:43:18 -994.132869 0.0825 MDMin: 156 12:43:18 -994.132956 0.0752 MDMin: 157 12:43:19 -994.133135 0.0640 MDMin: 158 12:43:19 -994.133352 0.0819 MDMin: 159 12:43:20 -994.133440 0.0517 MDMin: 160 12:43:21 -994.133578 0.0477 MDMin: 161 12:43:21 -994.133828 0.0476 MDMin: 162 12:43:22 -994.134123 0.0699 MDMin: 163 12:43:23 -994.134323 0.0929 MDMin: 164 12:43:23 -994.134502 0.1204 MDMin: 165 12:43:24 -994.134760 0.1712 MDMin: 166 12:43:24 -994.135088 0.2493 MDMin: 167 12:43:25 -994.135446 0.2870 MDMin: 168 12:43:26 -994.135779 0.2818 MDMin: 169 12:43:26 -994.136000 0.1613 MDMin: 170 12:43:27 -994.136217 0.1300 MDMin: 171 12:43:27 -994.136576 0.1163 MDMin: 172 12:43:28 -994.136979 0.1869 MDMin: 173 12:43:29 -994.137208 0.0809 MDMin: 174 12:43:29 -994.137475 0.0641 MDMin: 175 12:43:30 -994.137914 0.0843 MDMin: 176 12:43:30 -994.138383 0.1437 MDMin: 177 12:43:31 -994.138641 0.0640 MDMin: 178 12:43:32 -994.138934 0.0398 MDMin: 179 12:43:32 -994.139419 0.0637 MDMin: 180 12:43:32 -994.139959 0.1153 MDMin: 181 12:43:32 -994.140267 0.0628 MDMin: 182 12:43:33 -994.140571 0.0442 MDMin: 183 12:43:33 -994.141120 0.0499 MDMin: 184 12:43:34 -994.141869 0.0928 MDMin: 185 12:43:34 -994.142438 0.0821 MDMin: 186 12:43:34 -994.142930 0.0756 MDMin: 187 12:43:35 -994.144045 0.0910 MDMin: 188 12:43:35 -994.146383 0.1146 MDMin: 189 12:43:36 -994.150096 0.1495 MDMin: 190 12:43:36 -994.154257 0.1751 MDMin: 191 12:43:37 -994.159431 0.1907 MDMin: 192 12:43:37 -994.167272 0.2107 MDMin: 193 12:43:38 -994.176616 0.2166 MDMin: 194 12:43:39 -994.183350 0.2066 MDMin: 195 12:43:39 -994.187366 0.1756 MDMin: 196 12:43:40 -994.191306 0.1447 MDMin: 197 12:43:41 -994.194612 0.1656 MDMin: 198 12:43:41 -994.196284 0.1474 MDMin: 199 12:43:42 -994.197221 0.0777 MDMin: 200 12:43:43 -994.198346 0.0787 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 994.329143 Iterations: 15 Function evaluations: 30 Formation Energy: 1.504647994382026 Migration Energy: 1.2162086464373942 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:43:45 -1946.994023 2.7197 MDMin: 1 12:43:46 -1947.485343 1.8289 MDMin: 2 12:43:46 -1948.000410 0.7187 MDMin: 3 12:43:47 -1948.080270 0.7706 MDMin: 4 12:43:48 -1948.125321 1.1122 MDMin: 5 12:43:49 -1948.139775 0.3584 MDMin: 6 12:43:50 -1948.157741 0.3050 MDMin: 7 12:43:50 -1948.165008 0.2455 MDMin: 8 12:43:51 -1948.169737 0.1968 MDMin: 9 12:43:52 -1948.174028 0.1485 MDMin: 10 12:43:52 -1948.177776 0.1354 MDMin: 11 12:43:53 -1948.180409 0.1087 MDMin: 12 12:43:54 -1948.182435 0.0933 MDMin: 13 12:43:54 -1948.184494 0.0998 MDMin: 14 12:43:55 -1948.186366 0.1104 MDMin: 15 12:43:56 -1948.187674 0.1222 MDMin: 16 12:43:56 -1948.188706 0.1349 MDMin: 17 12:43:57 -1948.189833 0.1515 MDMin: 18 12:43:58 -1948.190918 0.1680 MDMin: 19 12:43:58 -1948.191705 0.1762 MDMin: 20 12:43:59 -1948.192314 0.1756 MDMin: 21 12:43:59 -1948.192987 0.1630 MDMin: 22 12:44:00 -1948.193672 0.1704 MDMin: 23 12:44:00 -1948.194179 0.1704 MDMin: 24 12:44:01 -1948.194558 0.1673 MDMin: 25 12:44:02 -1948.194715 0.3019 MDMin: 26 12:44:02 -1948.194477 0.2216 MDMin: 27 12:44:03 -1948.194070 0.1310 MDMin: 28 12:44:04 -1948.194046 0.1704 MDMin: 29 12:44:04 -1948.194197 0.0735 MDMin: 30 12:44:05 -1948.194529 0.0561 MDMin: 31 12:44:05 -1948.195098 0.0627 MDMin: 32 12:44:06 -1948.195783 0.1275 MDMin: 33 12:44:07 -1948.196036 0.1663 MDMin: 34 12:44:08 -1948.196166 0.1928 MDMin: 35 12:44:08 -1948.196443 0.2640 MDMin: 36 12:44:09 -1948.196750 0.3621 MDMin: 37 12:44:09 -1948.196981 0.3911 MDMin: 38 12:44:09 -1948.197060 0.3046 MDMin: 39 12:44:10 -1948.197009 0.3222 MDMin: 40 12:44:10 -1948.196988 0.2548 MDMin: 41 12:44:10 -1948.196887 0.2195 MDMin: 42 12:44:11 -1948.196826 0.2046 MDMin: 43 12:44:11 -1948.196747 0.1883 MDMin: 44 12:44:12 -1948.196603 0.1630 MDMin: 45 12:44:12 -1948.196416 0.1374 MDMin: 46 12:44:12 -1948.196300 0.1250 MDMin: 47 12:44:13 -1948.196211 0.1165 MDMin: 48 12:44:14 -1948.196036 0.1015 MDMin: 49 12:44:14 -1948.195780 0.0847 MDMin: 50 12:44:15 -1948.195593 0.1532 MDMin: 51 12:44:16 -1948.195511 0.0682 MDMin: 52 12:44:16 -1948.195313 0.0590 MDMin: 53 12:44:16 -1948.194986 0.0506 MDMin: 54 12:44:17 -1948.194623 0.2033 MDMin: 55 12:44:18 -1948.194510 0.0735 MDMin: 56 12:44:18 -1948.194440 0.0454 MDMin: 57 12:44:19 -1948.194232 0.0434 MDMin: 58 12:44:20 -1948.193902 0.0523 MDMin: 59 12:44:20 -1948.193575 0.1794 MDMin: 60 12:44:21 -1948.193478 0.0364 MDMin: 61 12:44:22 -1948.193362 0.0354 MDMin: 62 12:44:22 -1948.193138 0.0335 MDMin: 63 12:44:22 -1948.192846 0.0937 MDMin: 64 12:44:23 -1948.192684 0.0984 MDMin: 65 12:44:23 -1948.192614 0.0292 MDMin: 66 12:44:24 -1948.192409 0.0277 MDMin: 67 12:44:25 -1948.192097 0.0483 MDMin: 68 12:44:25 -1948.191826 0.1355 MDMin: 69 12:44:26 -1948.191749 0.0230 MDMin: 70 12:44:26 -1948.191590 0.0220 MDMin: 71 12:44:27 -1948.191329 0.0318 MDMin: 72 12:44:27 -1948.191052 0.0976 MDMin: 73 12:44:27 -1948.190960 0.0386 MDMin: 74 12:44:28 -1948.190889 0.0180 MDMin: 75 12:44:28 -1948.190718 0.0171 MDMin: 76 12:44:28 -1948.190084 0.1882 MDMin: 77 12:44:29 -1948.189684 0.1914 MDMin: 78 12:44:30 -1948.188928 0.1679 MDMin: 79 12:44:30 -1948.187913 0.1323 MDMin: 80 12:44:30 -1948.187485 0.1370 MDMin: 81 12:44:31 -1948.187327 0.0762 MDMin: 82 12:44:32 -1948.186767 0.0779 MDMin: 83 12:44:32 -1948.186239 0.0866 MDMin: 84 12:44:33 -1948.185970 0.0832 MDMin: 85 12:44:33 -1948.185644 0.0867 MDMin: 86 12:44:34 -1948.185160 0.0927 MDMin: 87 12:44:34 -1948.184673 0.1000 MDMin: 88 12:44:35 -1948.184380 0.1052 MDMin: 89 12:44:36 -1948.184123 0.1098 MDMin: 90 12:44:37 -1948.183741 0.1164 MDMin: 91 12:44:37 -1948.183297 0.1235 MDMin: 92 12:44:38 -1948.182977 0.1278 MDMin: 93 12:44:38 -1948.182763 0.1301 MDMin: 94 12:44:39 -1948.182462 0.1325 MDMin: 95 12:44:39 -1948.182078 0.1335 MDMin: 96 12:44:40 -1948.181762 0.1325 MDMin: 97 12:44:41 -1948.181573 0.1311 MDMin: 98 12:44:41 -1948.181335 0.1283 MDMin: 99 12:44:42 -1948.181019 0.1232 MDMin: 100 12:44:42 -1948.180733 0.1170 MDMin: 101 12:44:43 -1948.180558 0.1127 MDMin: 102 12:44:43 -1948.180372 0.1076 MDMin: 103 12:44:44 -1948.180118 0.1000 MDMin: 104 12:44:45 -1948.179864 0.0918 MDMin: 105 12:44:46 -1948.179701 0.0864 MDMin: 106 12:44:46 -1948.179556 0.0815 MDMin: 107 12:44:47 -1948.179355 0.0746 MDMin: 108 12:44:47 -1948.179131 0.0668 MDMin: 109 12:44:47 -1948.178975 0.0616 MDMin: 110 12:44:48 -1948.178866 0.0579 MDMin: 111 12:44:48 -1948.178707 0.0527 MDMin: 112 12:44:48 -1948.178510 0.0566 MDMin: 113 12:44:49 -1948.178362 0.0645 MDMin: 114 12:44:49 -1948.178279 0.0392 MDMin: 115 12:44:50 -1948.178155 0.0356 MDMin: 116 12:44:51 -1948.177986 0.0478 MDMin: 117 12:44:51 -1948.177850 0.0706 MDMin: 118 12:44:52 -1948.177786 0.0257 MDMin: 119 12:44:53 -1948.177693 0.0253 MDMin: 120 12:44:53 -1948.177561 0.0426 MDMin: 121 12:44:54 -1948.177446 0.0724 MDMin: 122 12:44:55 -1948.177394 0.0306 MDMin: 123 12:44:55 -1948.177331 0.0239 MDMin: 124 12:44:56 -1948.177239 0.0357 MDMin: 125 12:44:56 -1948.177153 0.0717 MDMin: 126 12:44:57 -1948.177111 0.0411 MDMin: 127 12:44:58 -1948.177071 0.0248 MDMin: 128 12:44:58 -1948.177010 0.0393 MDMin: 129 12:44:58 -1948.176946 0.0774 MDMin: 130 12:44:59 -1948.176913 0.0548 MDMin: 131 12:45:00 -1948.176889 0.0214 MDMin: 132 12:45:00 -1948.176847 0.0241 MDMin: 133 12:45:01 -1948.176795 0.0580 MDMin: 134 12:45:01 -1948.176764 0.0765 MDMin: 135 12:45:02 -1948.176753 0.0203 MDMin: 136 12:45:02 -1948.176724 0.0200 MDMin: 137 12:45:03 -1948.176684 0.0195 MDMin: 138 12:45:03 -1948.176644 0.0188 MDMin: 139 12:45:04 -1948.176618 0.0652 MDMin: 140 12:45:04 -1948.176616 0.0447 MDMin: 141 12:45:05 -1948.176615 0.0178 MDMin: 142 12:45:05 -1948.176613 0.0176 MDMin: 143 12:45:06 -1948.176519 0.2047 MDMin: 144 12:45:06 -1948.176469 0.1960 MDMin: 145 12:45:07 -1948.176379 0.1666 MDMin: 146 12:45:08 -1948.176303 0.1414 MDMin: 147 12:45:08 -1948.176300 0.1380 MDMin: 148 12:45:09 -1948.176303 0.1130 MDMin: 149 12:45:10 -1948.176333 0.1006 MDMin: 150 12:45:10 -1948.176393 0.0927 MDMin: 151 12:45:11 -1948.176436 0.0845 MDMin: 152 12:45:11 -1948.176501 0.0785 MDMin: 153 12:45:11 -1948.176625 0.0695 MDMin: 154 12:45:12 -1948.176782 0.0743 MDMin: 155 12:45:13 -1948.176880 0.0575 MDMin: 156 12:45:13 -1948.176999 0.0534 MDMin: 157 12:45:14 -1948.177204 0.0554 MDMin: 158 12:45:14 -1948.177462 0.0845 MDMin: 159 12:45:15 -1948.177694 0.1291 MDMin: 160 12:45:15 -1948.177917 0.1854 MDMin: 161 12:45:16 -1948.178184 0.2574 MDMin: 162 12:45:16 -1948.178508 0.3016 MDMin: 163 12:45:17 -1948.178867 0.2470 MDMin: 164 12:45:17 -1948.179148 0.2259 MDMin: 165 12:45:18 -1948.179328 0.1225 MDMin: 166 12:45:18 -1948.179712 0.1019 MDMin: 167 12:45:19 -1948.180337 0.1412 MDMin: 168 12:45:20 -1948.180748 0.1721 MDMin: 169 12:45:20 -1948.180900 0.0495 MDMin: 170 12:45:21 -1948.181437 0.0626 MDMin: 171 12:45:21 -1948.182084 0.1230 MDMin: 172 12:45:22 -1948.182410 0.0613 MDMin: 173 12:45:22 -1948.182694 0.0362 MDMin: 174 12:45:22 -1948.183276 0.0372 MDMin: 175 12:45:23 -1948.184143 0.0681 MDMin: 176 12:45:23 -1948.184755 0.1012 MDMin: 177 12:45:24 -1948.185002 0.0406 MDMin: 178 12:45:25 -1948.185702 0.0423 MDMin: 179 12:45:25 -1948.186857 0.0454 MDMin: 180 12:45:26 -1948.188294 0.1044 MDMin: 181 12:45:27 -1948.188910 0.0897 MDMin: 182 12:45:27 -1948.189166 0.0543 MDMin: 183 12:45:28 -1948.190035 0.0588 MDMin: 184 12:45:29 -1948.191185 0.0696 MDMin: 185 12:45:29 -1948.192061 0.0795 MDMin: 186 12:45:30 -1948.192613 0.0730 MDMin: 187 12:45:30 -1948.193588 0.0777 MDMin: 188 12:45:31 -1948.195069 0.0822 MDMin: 189 12:45:32 -1948.196484 0.0984 MDMin: 190 12:45:32 -1948.197269 0.0831 MDMin: 191 12:45:33 -1948.198233 0.0811 MDMin: 192 12:45:33 -1948.199694 0.0752 MDMin: 193 12:45:34 -1948.201287 0.1039 MDMin: 194 12:45:35 -1948.202400 0.0803 MDMin: 195 12:45:35 -1948.203503 0.0941 MDMin: 196 12:45:36 -1948.205417 0.1174 MDMin: 197 12:45:36 -1948.208413 0.1478 MDMin: 198 12:45:37 -1948.211820 0.1725 MDMin: 199 12:45:38 -1948.215050 0.1874 MDMin: 200 12:45:38 -1948.219290 0.1961 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1948.373982 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5039273800637147 Migration Energy: 1.2120913554692834 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:45:40 -3370.233658 2.7200 MDMin: 1 12:45:40 -3370.725093 1.8286 MDMin: 2 12:45:41 -3371.240028 0.7185 MDMin: 3 12:45:42 -3371.319908 0.7697 MDMin: 4 12:45:42 -3371.364741 1.1139 MDMin: 5 12:45:43 -3371.379149 0.3591 MDMin: 6 12:45:44 -3371.398075 0.2539 MDMin: 7 12:45:44 -3371.405457 0.2834 MDMin: 8 12:45:45 -3371.409426 0.2431 MDMin: 9 12:45:45 -3371.413927 0.1868 MDMin: 10 12:45:46 -3371.418142 0.1586 MDMin: 11 12:45:47 -3371.420586 0.1100 MDMin: 12 12:45:48 -3371.422381 0.0806 MDMin: 13 12:45:48 -3371.424719 0.0704 MDMin: 14 12:45:49 -3371.427038 0.1199 MDMin: 15 12:45:49 -3371.428312 0.0992 MDMin: 16 12:45:50 -3371.429147 0.0921 MDMin: 17 12:45:51 -3371.430434 0.1067 MDMin: 18 12:45:51 -3371.431914 0.1292 MDMin: 19 12:45:52 -3371.432824 0.1454 MDMin: 20 12:45:52 -3371.433262 0.1520 MDMin: 21 12:45:53 -3371.434002 0.1819 MDMin: 22 12:45:54 -3371.434645 0.3044 MDMin: 23 12:45:54 -3371.434479 0.2124 MDMin: 24 12:45:55 -3371.434192 0.1285 MDMin: 25 12:45:56 -3371.434317 0.1574 MDMin: 26 12:45:57 -3371.434521 0.0770 MDMin: 27 12:45:57 -3371.434937 0.0833 MDMin: 28 12:45:58 -3371.435593 0.0975 MDMin: 29 12:45:59 -3371.436278 0.1337 MDMin: 30 12:45:59 -3371.436541 0.1734 MDMin: 31 12:46:00 -3371.436672 0.1967 MDMin: 32 12:46:01 -3371.436939 0.2445 MDMin: 33 12:46:02 -3371.437255 0.2846 MDMin: 34 12:46:03 -3371.437518 0.2798 MDMin: 35 12:46:03 -3371.437616 0.2692 MDMin: 36 12:46:04 -3371.437632 0.2662 MDMin: 37 12:46:05 -3371.437666 0.2515 MDMin: 38 12:46:05 -3371.437670 0.2324 MDMin: 39 12:46:06 -3371.437659 0.2224 MDMin: 40 12:46:07 -3371.437645 0.2138 MDMin: 41 12:46:07 -3371.437609 0.1968 MDMin: 42 12:46:08 -3371.437535 0.1727 MDMin: 43 12:46:09 -3371.437469 0.1567 MDMin: 44 12:46:09 -3371.437438 0.1505 MDMin: 45 12:46:10 -3371.437357 0.1355 MDMin: 46 12:46:11 -3371.437206 0.1126 MDMin: 47 12:46:11 -3371.436972 0.1157 MDMin: 48 12:46:12 -3371.436819 0.2450 MDMin: 49 12:46:13 -3371.436783 0.0703 MDMin: 50 12:46:13 -3371.436512 0.1905 MDMin: 51 12:46:14 -3371.436318 0.1952 MDMin: 52 12:46:15 -3371.435955 0.1902 MDMin: 53 12:46:15 -3371.435465 0.1659 MDMin: 54 12:46:16 -3371.435152 0.1446 MDMin: 55 12:46:17 -3371.434958 0.1303 MDMin: 56 12:46:18 -3371.434566 0.0998 MDMin: 57 12:46:19 -3371.433997 0.0881 MDMin: 58 12:46:19 -3371.433613 0.1657 MDMin: 59 12:46:20 -3371.433488 0.0836 MDMin: 60 12:46:20 -3371.433156 0.0890 MDMin: 61 12:46:21 -3371.432662 0.0999 MDMin: 62 12:46:21 -3371.432092 0.1177 MDMin: 63 12:46:22 -3371.431758 0.1874 MDMin: 64 12:46:23 -3371.431680 0.1334 MDMin: 65 12:46:24 -3371.431423 0.1411 MDMin: 66 12:46:24 -3371.431119 0.1467 MDMin: 67 12:46:25 -3371.430931 0.1478 MDMin: 68 12:46:26 -3371.430831 0.1476 MDMin: 69 12:46:26 -3371.430626 0.1456 MDMin: 70 12:46:27 -3371.430310 0.1390 MDMin: 71 12:46:28 -3371.430007 0.1549 MDMin: 72 12:46:28 -3371.429896 0.1254 MDMin: 73 12:46:29 -3371.429749 0.1199 MDMin: 74 12:46:29 -3371.429500 0.1099 MDMin: 75 12:46:30 -3371.429209 0.1082 MDMin: 76 12:46:31 -3371.429051 0.0918 MDMin: 77 12:46:31 -3371.428945 0.0877 MDMin: 78 12:46:32 -3371.428725 0.0795 MDMin: 79 12:46:33 -3371.428390 0.0675 MDMin: 80 12:46:34 -3371.428082 0.1361 MDMin: 81 12:46:34 -3371.427979 0.0547 MDMin: 82 12:46:35 -3371.427802 0.0499 MDMin: 83 12:46:35 -3371.427517 0.0462 MDMin: 84 12:46:36 -3371.427223 0.1023 MDMin: 85 12:46:37 -3371.427101 0.0445 MDMin: 86 12:46:37 -3371.426981 0.0314 MDMin: 87 12:46:38 -3371.426762 0.0275 MDMin: 88 12:46:38 -3371.426470 0.0592 MDMin: 89 12:46:39 -3371.426277 0.0827 MDMin: 90 12:46:40 -3371.426195 0.0255 MDMin: 91 12:46:41 -3371.425993 0.0250 MDMin: 92 12:46:42 -3371.425671 0.0242 MDMin: 93 12:46:42 -3371.425160 0.1359 MDMin: 94 12:46:43 -3371.424796 0.1347 MDMin: 95 12:46:44 -3371.424155 0.1273 MDMin: 96 12:46:44 -3371.423603 0.1554 MDMin: 97 12:46:45 -3371.423471 0.1154 MDMin: 98 12:46:45 -3371.423019 0.1075 MDMin: 99 12:46:46 -3371.422640 0.1007 MDMin: 100 12:46:47 -3371.422456 0.0974 MDMin: 101 12:46:47 -3371.422164 0.0917 MDMin: 102 12:46:48 -3371.421742 0.0828 MDMin: 103 12:46:49 -3371.421362 0.0745 MDMin: 104 12:46:49 -3371.421194 0.0708 MDMin: 105 12:46:50 -3371.420980 0.0661 MDMin: 106 12:46:51 -3371.420664 0.0589 MDMin: 107 12:46:51 -3371.420344 0.0526 MDMin: 108 12:46:52 -3371.420175 0.0480 MDMin: 109 12:46:53 -3371.420036 0.0451 MDMin: 110 12:46:53 -3371.419813 0.0403 MDMin: 111 12:46:54 -3371.419537 0.0358 MDMin: 112 12:46:54 -3371.419349 0.0510 MDMin: 113 12:46:55 -3371.419263 0.0331 MDMin: 114 12:46:55 -3371.419100 0.0326 MDMin: 115 12:46:55 -3371.418874 0.0488 MDMin: 116 12:46:55 -3371.418706 0.1120 MDMin: 117 12:46:55 -3371.418654 0.0309 MDMin: 118 12:46:56 -3371.418548 0.0305 MDMin: 119 12:46:56 -3371.418396 0.0497 MDMin: 120 12:46:57 -3371.418276 0.1164 MDMin: 121 12:46:58 -3371.418238 0.0289 MDMin: 122 12:46:59 -3371.418180 0.0286 MDMin: 123 12:47:00 -3371.418093 0.0419 MDMin: 124 12:47:01 -3371.418019 0.0896 MDMin: 125 12:47:02 -3371.417991 0.0335 MDMin: 126 12:47:02 -3371.417962 0.0270 MDMin: 127 12:47:03 -3371.417917 0.0304 MDMin: 128 12:47:04 -3371.417874 0.0675 MDMin: 129 12:47:04 -3371.417855 0.0524 MDMin: 130 12:47:05 -3371.417844 0.0256 MDMin: 131 12:47:06 -3371.417782 0.1862 MDMin: 132 12:47:06 -3371.417753 0.1656 MDMin: 133 12:47:07 -3371.417710 0.1254 MDMin: 134 12:47:08 -3371.417705 0.1225 MDMin: 135 12:47:09 -3371.417729 0.1306 MDMin: 136 12:47:10 -3371.417743 0.0716 MDMin: 137 12:47:11 -3371.417808 0.0613 MDMin: 138 12:47:11 -3371.417884 0.0852 MDMin: 139 12:47:12 -3371.417900 0.0512 MDMin: 140 12:47:13 -3371.417963 0.0388 MDMin: 141 12:47:14 -3371.418072 0.0686 MDMin: 142 12:47:14 -3371.418138 0.0486 MDMin: 143 12:47:15 -3371.418184 0.0294 MDMin: 144 12:47:16 -3371.418308 0.0298 MDMin: 145 12:47:16 -3371.418540 0.0331 MDMin: 146 12:47:17 -3371.418867 0.0716 MDMin: 147 12:47:18 -3371.419049 0.0933 MDMin: 148 12:47:18 -3371.419126 0.0479 MDMin: 149 12:47:19 -3371.419362 0.0557 MDMin: 150 12:47:20 -3371.419738 0.0706 MDMin: 151 12:47:21 -3371.420182 0.1062 MDMin: 152 12:47:21 -3371.420466 0.1557 MDMin: 153 12:47:22 -3371.420625 0.1280 MDMin: 154 12:47:22 -3371.420890 0.1537 MDMin: 155 12:47:23 -3371.421277 0.1947 MDMin: 156 12:47:24 -3371.421687 0.2345 MDMin: 157 12:47:25 -3371.421994 0.2563 MDMin: 158 12:47:25 -3371.422232 0.2447 MDMin: 159 12:47:26 -3371.422540 0.2163 MDMin: 160 12:47:26 -3371.422928 0.2403 MDMin: 161 12:47:27 -3371.423254 0.2422 MDMin: 162 12:47:27 -3371.423499 0.1864 MDMin: 163 12:47:28 -3371.423859 0.1729 MDMin: 164 12:47:29 -3371.424347 0.2066 MDMin: 165 12:47:30 -3371.424762 0.2221 MDMin: 166 12:47:31 -3371.425084 0.1496 MDMin: 167 12:47:32 -3371.425638 0.1461 MDMin: 168 12:47:33 -3371.426632 0.1871 MDMin: 169 12:47:33 -3371.427928 0.2344 MDMin: 170 12:47:34 -3371.429267 0.1403 MDMin: 171 12:47:34 -3371.432023 0.1519 MDMin: 172 12:47:35 -3371.438080 0.1962 MDMin: 173 12:47:36 -3371.447187 0.2871 MDMin: 174 12:47:36 -3371.455296 0.2373 MDMin: 175 12:47:37 -3371.462743 0.2121 MDMin: 176 12:47:38 -3371.470596 0.2072 MDMin: 177 12:47:39 -3371.476162 0.2713 MDMin: 178 12:47:40 -3371.478752 0.1936 MDMin: 179 12:47:41 -3371.480553 0.1305 MDMin: 180 12:47:42 -3371.482318 0.1595 MDMin: 181 12:47:43 -3371.483566 0.2229 MDMin: 182 12:47:44 -3371.484164 0.1529 MDMin: 183 12:47:45 -3371.484613 0.1016 MDMin: 184 12:47:45 -3371.485125 0.1196 MDMin: 185 12:47:46 -3371.485548 0.1851 MDMin: 186 12:47:47 -3371.485766 0.1337 MDMin: 187 12:47:47 -3371.485927 0.0841 MDMin: 188 12:47:48 -3371.486137 0.0873 MDMin: 189 12:47:49 -3371.486342 0.1542 MDMin: 190 12:47:49 -3371.486455 0.1350 MDMin: 191 12:47:50 -3371.486525 0.0673 MDMin: 192 12:47:51 -3371.486634 0.0630 MDMin: 193 12:47:52 -3371.486759 0.1229 MDMin: 194 12:47:53 -3371.486836 0.1577 MDMin: 195 12:47:53 -3371.486870 0.0519 MDMin: 196 12:47:54 -3371.486934 0.0484 MDMin: 197 12:47:55 -3371.485984 0.1726 MDMin: 198 12:47:55 -3371.485850 0.1371 MDMin: 199 12:47:56 -3371.485122 0.1611 MDMin: 200 12:47:56 -3371.484363 0.1880 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3371.620649 Iterations: 15 Function evaluations: 31 Formation Energy: 1.5035872015491805 Migration Energy: 1.2057645572072033 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2162086464373942, 1.504647994382026] [5, 1.2120913554692834, 1.5039273800637147] [6, 1.2057645572072033, 1.5035872015491805] [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: [1.2162086464373942, 1.2120913554692834] Fitting Results: (array([1.20777157, 0.53997259]), 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: [1.2120913554692834, 1.2057645572072033] Fitting Results: (array([1.1970739, 1.8771819]), 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: [1.2162086464373942, 1.2120913554692834, 1.2057645572072033] Fitting Results: (array([1.20306662, 0.88002215]), array([6.20255925e-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: [1.504647994382026, 1.5039273800637147] 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: [1.5039273800637147, 1.5035872015491805] 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: [1.504647994382026, 1.5039273800637147, 1.5035872015491805] Fitting Results: (array([1.50314872, 0.09614073]), array([1.43204849e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1970739002537971, 0.005992719435550242] Vacancy Formation Energy: [1.5031199233698755, 2.8795017436911152e-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" 1.1970739002537971 "source-unit" "eV" "source-std-uncert-value" 0.005992719435550242 } "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" 1.5031199233698755 "source-unit" "eV" "source-std-uncert-value" 2.8795017436911152e-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" ] } } ]