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_KoLee_2013_VPdY__MO_046547823135_002 fcc [3.889087237417698] 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 12:41:31 -992.959507 2.7097 MDMin: 1 12:41:31 -993.447693 1.8255 MDMin: 2 12:41:32 -993.961694 0.7168 MDMin: 3 12:41:32 -994.041490 0.7743 MDMin: 4 12:41:33 -994.085863 1.1041 MDMin: 5 12:41:34 -994.100095 0.3591 MDMin: 6 12:41:35 -994.117979 0.3055 MDMin: 7 12:41:35 -994.125187 0.2461 MDMin: 8 12:41:36 -994.129936 0.1969 MDMin: 9 12:41:36 -994.134197 0.1487 MDMin: 10 12:41:37 -994.137887 0.1337 MDMin: 11 12:41:37 -994.140507 0.1073 MDMin: 12 12:41:38 -994.142538 0.0916 MDMin: 13 12:41:38 -994.144559 0.0980 MDMin: 14 12:41:39 -994.146360 0.1085 MDMin: 15 12:41:40 -994.147618 0.1203 MDMin: 16 12:41:41 -994.148614 0.1332 MDMin: 17 12:41:41 -994.149674 0.1501 MDMin: 18 12:41:42 -994.150660 0.1670 MDMin: 19 12:41:43 -994.151362 0.1759 MDMin: 20 12:41:44 -994.151909 0.1763 MDMin: 21 12:41:44 -994.152498 0.1646 MDMin: 22 12:41:45 -994.153072 0.1665 MDMin: 23 12:41:46 -994.153481 0.1642 MDMin: 24 12:41:47 -994.153790 0.1588 MDMin: 25 12:41:48 -994.154161 0.1492 MDMin: 26 12:41:49 -994.154242 0.2953 MDMin: 27 12:41:50 -994.153982 0.2283 MDMin: 28 12:41:51 -994.153527 0.1389 MDMin: 29 12:41:52 -994.153398 0.1538 MDMin: 30 12:41:53 -994.153584 0.0786 MDMin: 31 12:41:54 -994.153829 0.0667 MDMin: 32 12:41:55 -994.154282 0.0511 MDMin: 33 12:41:55 -994.154864 0.0841 MDMin: 34 12:41:56 -994.155173 0.1183 MDMin: 35 12:41:57 -994.155330 0.1439 MDMin: 36 12:41:57 -994.155581 0.2045 MDMin: 37 12:41:58 -994.155807 0.3056 MDMin: 38 12:41:59 -994.155890 0.3907 MDMin: 39 12:42:00 -994.155863 0.4041 MDMin: 40 12:42:01 -994.155828 0.3992 MDMin: 41 12:42:02 -994.155728 0.3722 MDMin: 42 12:42:03 -994.155499 0.3106 MDMin: 43 12:42:04 -994.155212 0.2571 MDMin: 44 12:42:05 -994.155100 0.2418 MDMin: 45 12:42:06 -994.154912 0.2180 MDMin: 46 12:42:07 -994.154584 0.1815 MDMin: 47 12:42:08 -994.154225 0.1494 MDMin: 48 12:42:08 -994.154062 0.1377 MDMin: 49 12:42:09 -994.153893 0.1265 MDMin: 50 12:42:10 -994.153587 0.1080 MDMin: 51 12:42:11 -994.153200 0.1187 MDMin: 52 12:42:11 -994.152972 0.1386 MDMin: 53 12:42:12 -994.152843 0.0737 MDMin: 54 12:42:13 -994.152550 0.0634 MDMin: 55 12:42:14 -994.152088 0.0645 MDMin: 56 12:42:15 -994.151650 0.2237 MDMin: 57 12:42:16 -994.151522 0.0505 MDMin: 58 12:42:17 -994.151325 0.0491 MDMin: 59 12:42:18 -994.150985 0.0518 MDMin: 60 12:42:18 -994.150624 0.1433 MDMin: 61 12:42:19 -994.150476 0.0530 MDMin: 62 12:42:20 -994.150341 0.0416 MDMin: 63 12:42:21 -994.150067 0.0394 MDMin: 64 12:42:22 -994.149682 0.0800 MDMin: 65 12:42:23 -994.149443 0.1061 MDMin: 66 12:42:23 -994.149360 0.0338 MDMin: 67 12:42:24 -994.149086 0.0326 MDMin: 68 12:42:25 -994.148750 0.0755 MDMin: 69 12:42:25 -994.148589 0.0591 MDMin: 70 12:42:26 -994.148505 0.0273 MDMin: 71 12:42:27 -994.148268 0.0256 MDMin: 72 12:42:28 -994.147889 0.0229 MDMin: 73 12:42:29 -994.147457 0.0784 MDMin: 74 12:42:30 -994.147343 0.0317 MDMin: 75 12:42:31 -994.147280 0.0197 MDMin: 76 12:42:32 -994.147080 0.0196 MDMin: 77 12:42:33 -994.146784 0.0272 MDMin: 78 12:42:34 -994.146562 0.0537 MDMin: 79 12:42:34 -994.146493 0.0190 MDMin: 80 12:42:35 -994.146292 0.0188 MDMin: 81 12:42:35 -994.145993 0.0200 MDMin: 82 12:42:36 -994.145616 0.1952 MDMin: 83 12:42:37 -994.145303 0.1967 MDMin: 84 12:42:38 -994.144649 0.1773 MDMin: 85 12:42:39 -994.143738 0.1235 MDMin: 86 12:42:40 -994.143274 0.1230 MDMin: 87 12:42:40 -994.143105 0.0890 MDMin: 88 12:42:41 -994.142515 0.0738 MDMin: 89 12:42:42 -994.141947 0.0794 MDMin: 90 12:42:43 -994.141683 0.0704 MDMin: 91 12:42:44 -994.141323 0.0699 MDMin: 92 12:42:45 -994.140783 0.0698 MDMin: 93 12:42:46 -994.140274 0.0712 MDMin: 94 12:42:46 -994.140010 0.0727 MDMin: 95 12:42:47 -994.139729 0.0746 MDMin: 96 12:42:48 -994.139308 0.0779 MDMin: 97 12:42:49 -994.138856 0.0820 MDMin: 98 12:42:51 -994.138564 0.0851 MDMin: 99 12:42:51 -994.138351 0.0875 MDMin: 100 12:42:52 -994.138034 0.0910 MDMin: 101 12:42:53 -994.137644 0.0952 MDMin: 102 12:42:54 -994.137340 0.0982 MDMin: 103 12:42:54 -994.137159 0.0998 MDMin: 104 12:42:55 -994.136925 0.1016 MDMin: 105 12:42:56 -994.136618 0.1032 MDMin: 106 12:42:57 -994.136344 0.1037 MDMin: 107 12:42:58 -994.136177 0.1035 MDMin: 108 12:42:59 -994.136005 0.1029 MDMin: 109 12:43:00 -994.135774 0.1012 MDMin: 110 12:43:01 -994.135540 0.0985 MDMin: 111 12:43:01 -994.135383 0.0960 MDMin: 112 12:43:02 -994.135254 0.0936 MDMin: 113 12:43:03 -994.135080 0.0898 MDMin: 114 12:43:04 -994.134883 0.0846 MDMin: 115 12:43:04 -994.134738 0.0804 MDMin: 116 12:43:06 -994.134641 0.0773 MDMin: 117 12:43:07 -994.134510 0.0728 MDMin: 118 12:43:08 -994.134349 0.0668 MDMin: 119 12:43:08 -994.134221 0.0629 MDMin: 120 12:43:09 -994.134146 0.0589 MDMin: 121 12:43:09 -994.134050 0.0549 MDMin: 122 12:43:10 -994.133926 0.0496 MDMin: 123 12:43:11 -994.133821 0.0630 MDMin: 124 12:43:11 -994.133761 0.0424 MDMin: 125 12:43:12 -994.133694 0.0394 MDMin: 126 12:43:13 -994.133605 0.0387 MDMin: 127 12:43:14 -994.133523 0.0596 MDMin: 128 12:43:15 -994.133475 0.0390 MDMin: 129 12:43:15 -994.133431 0.0275 MDMin: 130 12:43:16 -994.133371 0.0331 MDMin: 131 12:43:17 -994.133309 0.0558 MDMin: 132 12:43:17 -994.133270 0.0497 MDMin: 133 12:43:18 -994.133244 0.0224 MDMin: 134 12:43:19 -994.133206 0.0251 MDMin: 135 12:43:20 -994.133162 0.0498 MDMin: 136 12:43:21 -994.133134 0.0653 MDMin: 137 12:43:22 -994.133121 0.0213 MDMin: 138 12:43:23 -994.133098 0.0234 MDMin: 139 12:43:24 -994.133070 0.0593 MDMin: 140 12:43:25 -994.133054 0.1043 MDMin: 141 12:43:25 -994.133049 0.0202 MDMin: 142 12:43:26 -994.133039 0.0199 MDMin: 143 12:43:27 -994.133028 0.0195 MDMin: 144 12:43:28 -994.133026 0.0451 MDMin: 145 12:43:29 -994.133030 0.0920 MDMin: 146 12:43:30 -994.133032 0.0207 MDMin: 147 12:43:31 -994.133040 0.0427 MDMin: 148 12:43:32 -994.133046 0.0265 MDMin: 149 12:43:32 -994.133051 0.0179 MDMin: 150 12:43:33 -994.133062 0.0177 MDMin: 151 12:43:34 -994.133078 0.0378 MDMin: 152 12:43:35 -994.133002 0.2037 MDMin: 153 12:43:36 -994.132951 0.1944 MDMin: 154 12:43:37 -994.132858 0.1653 MDMin: 155 12:43:38 -994.132775 0.1274 MDMin: 156 12:43:39 -994.132765 0.1189 MDMin: 157 12:43:40 -994.132765 0.1152 MDMin: 158 12:43:41 -994.132777 0.1029 MDMin: 159 12:43:42 -994.132830 0.0888 MDMin: 160 12:43:43 -994.132874 0.0825 MDMin: 161 12:43:43 -994.132905 0.0792 MDMin: 162 12:43:44 -994.132999 0.0707 MDMin: 163 12:43:45 -994.133202 0.0579 MDMin: 164 12:43:45 -994.133551 0.0708 MDMin: 165 12:43:46 -994.133819 0.1477 MDMin: 166 12:43:47 -994.133941 0.1514 MDMin: 167 12:43:48 -994.134108 0.2069 MDMin: 168 12:43:49 -994.134363 0.2800 MDMin: 169 12:43:50 -994.134677 0.2694 MDMin: 170 12:43:51 -994.134976 0.3517 MDMin: 171 12:43:52 -994.135113 0.1318 MDMin: 172 12:43:53 -994.135358 0.1165 MDMin: 173 12:43:53 -994.135769 0.1493 MDMin: 174 12:43:54 -994.136079 0.2004 MDMin: 175 12:43:54 -994.136209 0.0596 MDMin: 176 12:43:55 -994.136593 0.0458 MDMin: 177 12:43:56 -994.137255 0.0511 MDMin: 178 12:43:57 -994.138045 0.2069 MDMin: 179 12:43:57 -994.138249 0.0541 MDMin: 180 12:43:58 -994.138400 0.0326 MDMin: 181 12:43:59 -994.138832 0.0329 MDMin: 182 12:44:00 -994.139578 0.0358 MDMin: 183 12:44:01 -994.140619 0.1010 MDMin: 184 12:44:02 -994.141083 0.1346 MDMin: 185 12:44:03 -994.141258 0.0496 MDMin: 186 12:44:04 -994.141958 0.0596 MDMin: 187 12:44:04 -994.142806 0.0867 MDMin: 188 12:44:05 -994.143516 0.0837 MDMin: 189 12:44:06 -994.144582 0.0975 MDMin: 190 12:44:07 -994.146815 0.1227 MDMin: 191 12:44:08 -994.150982 0.1610 MDMin: 192 12:44:08 -994.157001 0.1889 MDMin: 193 12:44:09 -994.163817 0.2032 MDMin: 194 12:44:10 -994.171312 0.2190 MDMin: 195 12:44:11 -994.179300 0.2118 MDMin: 196 12:44:11 -994.185786 0.1875 MDMin: 197 12:44:12 -994.189785 0.1574 MDMin: 198 12:44:12 -994.192686 0.1312 MDMin: 199 12:44:13 -994.195159 0.1290 MDMin: 200 12:44:14 -994.196849 0.1399 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 994.329168 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5046478558322178 Migration Energy: 1.2161840978844793 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:44:17 -1946.994024 2.7197 MDMin: 1 12:44:18 -1947.485344 1.8289 MDMin: 2 12:44:18 -1948.000411 0.7187 MDMin: 3 12:44:19 -1948.080270 0.7706 MDMin: 4 12:44:21 -1948.125321 1.1122 MDMin: 5 12:44:21 -1948.139776 0.3584 MDMin: 6 12:44:22 -1948.157742 0.3050 MDMin: 7 12:44:23 -1948.165008 0.2455 MDMin: 8 12:44:24 -1948.169737 0.1968 MDMin: 9 12:44:25 -1948.174028 0.1485 MDMin: 10 12:44:25 -1948.177776 0.1354 MDMin: 11 12:44:26 -1948.180409 0.1087 MDMin: 12 12:44:27 -1948.182435 0.0933 MDMin: 13 12:44:28 -1948.184495 0.0998 MDMin: 14 12:44:29 -1948.186366 0.1104 MDMin: 15 12:44:30 -1948.187674 0.1222 MDMin: 16 12:44:30 -1948.188707 0.1349 MDMin: 17 12:44:31 -1948.189834 0.1515 MDMin: 18 12:44:32 -1948.190919 0.1680 MDMin: 19 12:44:33 -1948.191706 0.1762 MDMin: 20 12:44:34 -1948.192315 0.1756 MDMin: 21 12:44:35 -1948.192988 0.1630 MDMin: 22 12:44:35 -1948.193672 0.1704 MDMin: 23 12:44:36 -1948.194180 0.1704 MDMin: 24 12:44:37 -1948.194559 0.1673 MDMin: 25 12:44:38 -1948.194716 0.3019 MDMin: 26 12:44:38 -1948.194477 0.2217 MDMin: 27 12:44:39 -1948.194070 0.1310 MDMin: 28 12:44:40 -1948.194047 0.1704 MDMin: 29 12:44:41 -1948.194198 0.0735 MDMin: 30 12:44:42 -1948.194529 0.0561 MDMin: 31 12:44:43 -1948.195099 0.0627 MDMin: 32 12:44:44 -1948.195784 0.1275 MDMin: 33 12:44:45 -1948.196036 0.1663 MDMin: 34 12:44:46 -1948.196166 0.1928 MDMin: 35 12:44:47 -1948.196443 0.2640 MDMin: 36 12:44:48 -1948.196750 0.3621 MDMin: 37 12:44:49 -1948.196982 0.3911 MDMin: 38 12:44:50 -1948.197060 0.3046 MDMin: 39 12:44:51 -1948.197010 0.3219 MDMin: 40 12:44:52 -1948.196989 0.2549 MDMin: 41 12:44:53 -1948.196888 0.2196 MDMin: 42 12:44:54 -1948.196826 0.2046 MDMin: 43 12:44:55 -1948.196748 0.1883 MDMin: 44 12:44:56 -1948.196604 0.1631 MDMin: 45 12:44:56 -1948.196417 0.1375 MDMin: 46 12:44:57 -1948.196301 0.1250 MDMin: 47 12:44:57 -1948.196212 0.1165 MDMin: 48 12:44:59 -1948.196037 0.1016 MDMin: 49 12:45:00 -1948.195781 0.0845 MDMin: 50 12:45:01 -1948.195592 0.1539 MDMin: 51 12:45:02 -1948.195510 0.0682 MDMin: 52 12:45:03 -1948.195312 0.0590 MDMin: 53 12:45:03 -1948.194986 0.0506 MDMin: 54 12:45:04 -1948.194621 0.2030 MDMin: 55 12:45:04 -1948.194508 0.0744 MDMin: 56 12:45:05 -1948.194439 0.0453 MDMin: 57 12:45:06 -1948.194232 0.0434 MDMin: 58 12:45:07 -1948.193904 0.0562 MDMin: 59 12:45:08 -1948.193594 0.1791 MDMin: 60 12:45:09 -1948.193501 0.0366 MDMin: 61 12:45:10 -1948.193363 0.0354 MDMin: 62 12:45:10 -1948.193122 0.0426 MDMin: 63 12:45:11 -1948.192856 0.1129 MDMin: 64 12:45:12 -1948.192736 0.0601 MDMin: 65 12:45:13 -1948.192647 0.0295 MDMin: 66 12:45:14 -1948.192450 0.0280 MDMin: 67 12:45:15 -1948.192149 0.0494 MDMin: 68 12:45:16 -1948.191886 0.1219 MDMin: 69 12:45:17 -1948.191808 0.0234 MDMin: 70 12:45:18 -1948.191648 0.0224 MDMin: 71 12:45:20 -1948.191389 0.0327 MDMin: 72 12:45:20 -1948.191121 0.0929 MDMin: 73 12:45:21 -1948.191030 0.0328 MDMin: 74 12:45:22 -1948.190949 0.0183 MDMin: 75 12:45:24 -1948.190773 0.0174 MDMin: 76 12:45:24 -1948.190325 0.1882 MDMin: 77 12:45:25 -1948.189953 0.1916 MDMin: 78 12:45:26 -1948.189279 0.1732 MDMin: 79 12:45:26 -1948.188565 0.1675 MDMin: 80 12:45:27 -1948.188300 0.1199 MDMin: 81 12:45:28 -1948.187976 0.1016 MDMin: 82 12:45:29 -1948.187399 0.0792 MDMin: 83 12:45:30 -1948.186738 0.1005 MDMin: 84 12:45:31 -1948.186431 0.0826 MDMin: 85 12:45:32 -1948.186196 0.0848 MDMin: 86 12:45:33 -1948.185722 0.0895 MDMin: 87 12:45:34 -1948.185050 0.0978 MDMin: 88 12:45:35 -1948.184495 0.1147 MDMin: 89 12:45:36 -1948.184282 0.1105 MDMin: 90 12:45:37 -1948.183981 0.1157 MDMin: 91 12:45:38 -1948.183520 0.1228 MDMin: 92 12:45:40 -1948.183048 0.1286 MDMin: 93 12:45:41 -1948.182792 0.1308 MDMin: 94 12:45:43 -1948.182598 0.1319 MDMin: 95 12:45:44 -1948.182266 0.1325 MDMin: 96 12:45:44 -1948.181836 0.1305 MDMin: 97 12:45:45 -1948.181522 0.1271 MDMin: 98 12:45:46 -1948.181371 0.1249 MDMin: 99 12:45:47 -1948.181116 0.1202 MDMin: 100 12:45:48 -1948.180750 0.1118 MDMin: 101 12:45:49 -1948.180442 0.1477 MDMin: 102 12:45:50 -1948.180310 0.0995 MDMin: 103 12:45:51 -1948.180129 0.0940 MDMin: 104 12:45:52 -1948.179863 0.0910 MDMin: 105 12:45:53 -1948.179622 0.1726 MDMin: 106 12:45:53 -1948.179504 0.0836 MDMin: 107 12:45:54 -1948.179373 0.0692 MDMin: 108 12:45:55 -1948.179176 0.0937 MDMin: 109 12:45:56 -1948.178977 0.1684 MDMin: 110 12:45:58 -1948.178866 0.1064 MDMin: 111 12:45:59 -1948.178770 0.0510 MDMin: 112 12:46:00 -1948.178615 0.0734 MDMin: 113 12:46:00 -1948.178437 0.1442 MDMin: 114 12:46:01 -1948.178330 0.1287 MDMin: 115 12:46:02 -1948.178261 0.0349 MDMin: 116 12:46:03 -1948.178135 0.0465 MDMin: 117 12:46:04 -1948.177967 0.1104 MDMin: 118 12:46:06 -1948.177852 0.1635 MDMin: 119 12:46:06 -1948.177805 0.0254 MDMin: 120 12:46:07 -1948.177701 0.0251 MDMin: 121 12:46:08 -1948.177545 0.0530 MDMin: 122 12:46:09 -1948.177393 0.1727 MDMin: 123 12:46:10 -1948.177348 0.0629 MDMin: 124 12:46:12 -1948.177316 0.0235 MDMin: 125 12:46:12 -1948.177238 0.0231 MDMin: 126 12:46:13 -1948.177120 0.0225 MDMin: 127 12:46:14 -1948.176974 0.0247 MDMin: 128 12:46:15 -1948.176840 0.1521 MDMin: 129 12:46:16 -1948.176821 0.0409 MDMin: 130 12:46:16 -1948.176810 0.0205 MDMin: 131 12:46:18 -1948.176778 0.0202 MDMin: 132 12:46:18 -1948.176734 0.0363 MDMin: 133 12:46:19 -1948.176702 0.0846 MDMin: 134 12:46:20 -1948.176693 0.0193 MDMin: 135 12:46:21 -1948.176676 0.0190 MDMin: 136 12:46:21 -1948.176653 0.0201 MDMin: 137 12:46:22 -1948.176635 0.0659 MDMin: 138 12:46:23 -1948.176630 0.0322 MDMin: 139 12:46:24 -1948.176628 0.0179 MDMin: 140 12:46:25 -1948.176623 0.0176 MDMin: 141 12:46:26 -1948.176496 0.2056 MDMin: 142 12:46:27 -1948.176447 0.1963 MDMin: 143 12:46:28 -1948.176361 0.1648 MDMin: 144 12:46:30 -1948.176298 0.1198 MDMin: 145 12:46:31 -1948.176317 0.2178 MDMin: 146 12:46:31 -1948.176329 0.1024 MDMin: 147 12:46:32 -1948.176401 0.1099 MDMin: 148 12:46:33 -1948.176444 0.0848 MDMin: 149 12:46:35 -1948.176504 0.0796 MDMin: 150 12:46:36 -1948.176631 0.0707 MDMin: 151 12:46:37 -1948.176825 0.0722 MDMin: 152 12:46:38 -1948.176945 0.0564 MDMin: 153 12:46:40 -1948.177031 0.0537 MDMin: 154 12:46:41 -1948.177183 0.0767 MDMin: 155 12:46:41 -1948.177313 0.0628 MDMin: 156 12:46:42 -1948.177584 0.0437 MDMin: 157 12:46:42 -1948.177952 0.0736 MDMin: 158 12:46:43 -1948.178119 0.0415 MDMin: 159 12:46:44 -1948.178244 0.0425 MDMin: 160 12:46:44 -1948.178549 0.0488 MDMin: 161 12:46:44 -1948.179082 0.0611 MDMin: 162 12:46:45 -1948.179859 0.0810 MDMin: 163 12:46:46 -1948.180647 0.1360 MDMin: 164 12:46:47 -1948.181268 0.1132 MDMin: 165 12:46:48 -1948.182558 0.1339 MDMin: 166 12:46:49 -1948.185861 0.1683 MDMin: 167 12:46:50 -1948.193223 0.2273 MDMin: 168 12:46:51 -1948.204414 0.2961 MDMin: 169 12:46:52 -1948.215217 0.2803 MDMin: 170 12:46:52 -1948.224381 0.2347 MDMin: 171 12:46:53 -1948.231902 0.2601 MDMin: 172 12:46:54 -1948.236502 0.2912 MDMin: 173 12:46:55 -1948.238849 0.2182 MDMin: 174 12:46:56 -1948.240504 0.1792 MDMin: 175 12:46:56 -1948.241883 0.2063 MDMin: 176 12:46:57 -1948.242793 0.2360 MDMin: 177 12:46:59 -1948.243314 0.1708 MDMin: 178 12:47:00 -1948.243739 0.1424 MDMin: 179 12:47:01 -1948.244142 0.1682 MDMin: 180 12:47:02 -1948.244444 0.1959 MDMin: 181 12:47:03 -1948.244633 0.1380 MDMin: 182 12:47:04 -1948.244801 0.1310 MDMin: 183 12:47:04 -1948.244978 0.1350 MDMin: 184 12:47:05 -1948.245123 0.1638 MDMin: 185 12:47:06 -1948.245218 0.1264 MDMin: 186 12:47:07 -1948.245305 0.1251 MDMin: 187 12:47:08 -1948.245401 0.1232 MDMin: 188 12:47:09 -1948.245486 0.1395 MDMin: 189 12:47:10 -1948.245543 0.1191 MDMin: 190 12:47:11 -1948.245593 0.1171 MDMin: 191 12:47:12 -1948.245651 0.1143 MDMin: 192 12:47:13 -1948.245705 0.1179 MDMin: 193 12:47:14 -1948.245743 0.1083 MDMin: 194 12:47:14 -1948.245773 0.1058 MDMin: 195 12:47:15 -1948.245809 0.1024 MDMin: 196 12:47:15 -1948.245845 0.0983 MDMin: 197 12:47:16 -1948.245871 0.0950 MDMin: 198 12:47:17 -1948.245890 0.0923 MDMin: 199 12:47:18 -1948.245912 0.0888 MDMin: 200 12:47:19 -1948.245937 0.0846 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1948.378657 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5039272576523217 Migration Energy: 1.207416114231819 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:47:24 -3370.233659 2.7200 MDMin: 1 12:47:24 -3370.725094 1.8286 MDMin: 2 12:47:25 -3371.240029 0.7185 MDMin: 3 12:47:26 -3371.319885 0.7700 MDMin: 4 12:47:27 -3371.365052 1.1140 MDMin: 5 12:47:27 -3371.379545 0.3585 MDMin: 6 12:47:28 -3371.397540 0.3050 MDMin: 7 12:47:29 -3371.404840 0.2455 MDMin: 8 12:47:31 -3371.409590 0.1969 MDMin: 9 12:47:32 -3371.413904 0.1485 MDMin: 10 12:47:33 -3371.417673 0.1359 MDMin: 11 12:47:34 -3371.420313 0.1090 MDMin: 12 12:47:35 -3371.422336 0.0937 MDMin: 13 12:47:36 -3371.424394 0.1002 MDMin: 14 12:47:37 -3371.426261 0.1109 MDMin: 15 12:47:39 -3371.427558 0.1227 MDMin: 16 12:47:40 -3371.428580 0.1353 MDMin: 17 12:47:41 -3371.429698 0.1518 MDMin: 18 12:47:42 -3371.430774 0.1681 MDMin: 19 12:47:42 -3371.431551 0.1761 MDMin: 20 12:47:43 -3371.432151 0.1754 MDMin: 21 12:47:44 -3371.432820 0.1629 MDMin: 22 12:47:45 -3371.433502 0.1670 MDMin: 23 12:47:47 -3371.434010 0.1671 MDMin: 24 12:47:48 -3371.434389 0.1643 MDMin: 25 12:47:49 -3371.434666 0.3032 MDMin: 26 12:47:50 -3371.434433 0.2217 MDMin: 27 12:47:51 -3371.434052 0.1313 MDMin: 28 12:47:52 -3371.434072 0.1719 MDMin: 29 12:47:54 -3371.434229 0.0738 MDMin: 30 12:47:55 -3371.434573 0.0562 MDMin: 31 12:47:56 -3371.435131 0.0637 MDMin: 32 12:47:57 -3371.435779 0.1333 MDMin: 33 12:47:59 -3371.436026 0.1794 MDMin: 34 12:48:00 -3371.436123 0.2043 MDMin: 35 12:48:01 -3371.436353 0.2766 MDMin: 36 12:48:02 -3371.436594 0.3664 MDMin: 37 12:48:03 -3371.436757 0.3898 MDMin: 38 12:48:04 -3371.436805 0.3735 MDMin: 39 12:48:06 -3371.436818 0.3633 MDMin: 40 12:48:07 -3371.436837 0.3261 MDMin: 41 12:48:08 -3371.436813 0.2643 MDMin: 42 12:48:09 -3371.436735 0.2151 MDMin: 43 12:48:10 -3371.436703 0.2034 MDMin: 44 12:48:11 -3371.436635 0.1824 MDMin: 45 12:48:11 -3371.436504 0.1509 MDMin: 46 12:48:13 -3371.436343 0.1673 MDMin: 47 12:48:14 -3371.436277 0.1147 MDMin: 48 12:48:15 -3371.436206 0.1064 MDMin: 49 12:48:15 -3371.436065 0.0918 MDMin: 50 12:48:16 -3371.435863 0.1179 MDMin: 51 12:48:17 -3371.435733 0.1249 MDMin: 52 12:48:18 -3371.435676 0.0627 MDMin: 53 12:48:20 -3371.435516 0.0539 MDMin: 54 12:48:21 -3371.435252 0.0503 MDMin: 55 12:48:22 -3371.434943 0.1578 MDMin: 56 12:48:23 -3371.434846 0.0738 MDMin: 57 12:48:24 -3371.434795 0.0443 MDMin: 58 12:48:25 -3371.434631 0.0422 MDMin: 59 12:48:26 -3371.434389 0.0651 MDMin: 60 12:48:27 -3371.434207 0.1296 MDMin: 61 12:48:28 -3371.434141 0.0364 MDMin: 62 12:48:30 -3371.433976 0.0346 MDMin: 63 12:48:31 -3371.433707 0.0317 MDMin: 64 12:48:32 -3371.433365 0.0932 MDMin: 65 12:48:33 -3371.433215 0.1238 MDMin: 66 12:48:34 -3371.433165 0.0266 MDMin: 67 12:48:35 -3371.432984 0.0530 MDMin: 68 12:48:36 -3371.432682 0.1869 MDMin: 69 12:48:37 -3371.432413 0.1892 MDMin: 70 12:48:38 -3371.431888 0.1759 MDMin: 71 12:48:40 -3371.431215 0.1400 MDMin: 72 12:48:41 -3371.430873 0.1188 MDMin: 73 12:48:42 -3371.430689 0.1081 MDMin: 74 12:48:43 -3371.430188 0.0787 MDMin: 75 12:48:44 -3371.429380 0.0684 MDMin: 76 12:48:45 -3371.428424 0.1257 MDMin: 77 12:48:46 -3371.428106 0.1129 MDMin: 78 12:48:47 -3371.427979 0.0789 MDMin: 79 12:48:47 -3371.427550 0.0866 MDMin: 80 12:48:48 -3371.427074 0.0962 MDMin: 81 12:48:49 -3371.426786 0.1025 MDMin: 82 12:48:50 -3371.426586 0.1069 MDMin: 83 12:48:51 -3371.426248 0.1139 MDMin: 84 12:48:52 -3371.425800 0.1221 MDMin: 85 12:48:53 -3371.425450 0.1270 MDMin: 86 12:48:54 -3371.425273 0.1288 MDMin: 87 12:48:55 -3371.425013 0.1306 MDMin: 88 12:48:56 -3371.424643 0.1308 MDMin: 89 12:48:57 -3371.424310 0.1287 MDMin: 90 12:48:59 -3371.424134 0.1266 MDMin: 91 12:49:00 -3371.423934 0.1235 MDMin: 92 12:49:01 -3371.423641 0.1176 MDMin: 93 12:49:02 -3371.423336 0.1100 MDMin: 94 12:49:03 -3371.423153 0.1049 MDMin: 95 12:49:04 -3371.422999 0.1004 MDMin: 96 12:49:05 -3371.422761 0.0930 MDMin: 97 12:49:07 -3371.422474 0.0836 MDMin: 98 12:49:08 -3371.422277 0.0774 MDMin: 99 12:49:09 -3371.422158 0.0733 MDMin: 100 12:49:09 -3371.421959 0.0668 MDMin: 101 12:49:10 -3371.421686 0.0581 MDMin: 102 12:49:11 -3371.421469 0.0874 MDMin: 103 12:49:12 -3371.421372 0.0488 MDMin: 104 12:49:13 -3371.421210 0.0443 MDMin: 105 12:49:13 -3371.420972 0.0379 MDMin: 106 12:49:14 -3371.420757 0.0810 MDMin: 107 12:49:15 -3371.420668 0.0305 MDMin: 108 12:49:15 -3371.420553 0.0280 MDMin: 109 12:49:16 -3371.420377 0.0294 MDMin: 110 12:49:16 -3371.420194 0.0609 MDMin: 111 12:49:17 -3371.420101 0.0365 MDMin: 112 12:49:18 -3371.420026 0.0259 MDMin: 113 12:49:19 -3371.419896 0.0254 MDMin: 114 12:49:19 -3371.419725 0.0395 MDMin: 115 12:49:20 -3371.419603 0.0570 MDMin: 116 12:49:21 -3371.419554 0.0242 MDMin: 117 12:49:21 -3371.419448 0.0238 MDMin: 118 12:49:22 -3371.419286 0.0232 MDMin: 119 12:49:23 -3371.419089 0.0352 MDMin: 120 12:49:24 -3371.418994 0.0605 MDMin: 121 12:49:24 -3371.418970 0.0218 MDMin: 122 12:49:25 -3371.418885 0.0308 MDMin: 123 12:49:26 -3371.418838 0.0212 MDMin: 124 12:49:26 -3371.418792 0.0209 MDMin: 125 12:49:27 -3371.418725 0.0206 MDMin: 126 12:49:28 -3371.418651 0.0240 MDMin: 127 12:49:28 -3371.418606 0.0201 MDMin: 128 12:49:29 -3371.418576 0.0197 MDMin: 129 12:49:29 -3371.418527 0.0194 MDMin: 130 12:49:30 -3371.418461 0.1679 MDMin: 131 12:49:31 -3371.418364 0.1697 MDMin: 132 12:49:31 -3371.418169 0.1548 MDMin: 133 12:49:32 -3371.417911 0.1235 MDMin: 134 12:49:32 -3371.417799 0.1115 MDMin: 135 12:49:33 -3371.417775 0.1088 MDMin: 136 12:49:33 -3371.417701 0.0978 MDMin: 137 12:49:34 -3371.417673 0.0918 MDMin: 138 12:49:34 -3371.417653 0.0859 MDMin: 139 12:49:35 -3371.417643 0.0769 MDMin: 140 12:49:36 -3371.417663 0.0673 MDMin: 141 12:49:36 -3371.417691 0.0620 MDMin: 142 12:49:37 -3371.417722 0.0581 MDMin: 143 12:49:38 -3371.417791 0.0518 MDMin: 144 12:49:38 -3371.417921 0.0438 MDMin: 145 12:49:39 -3371.417961 0.0937 MDMin: 146 12:49:40 -3371.417971 0.0867 MDMin: 147 12:49:41 -3371.418013 0.0670 MDMin: 148 12:49:42 -3371.418111 0.0465 MDMin: 149 12:49:43 -3371.418203 0.0384 MDMin: 150 12:49:44 -3371.418247 0.0358 MDMin: 151 12:49:45 -3371.418381 0.0316 MDMin: 152 12:49:46 -3371.418633 0.0379 MDMin: 153 12:49:47 -3371.419021 0.0483 MDMin: 154 12:49:47 -3371.419347 0.0632 MDMin: 155 12:49:48 -3371.419517 0.0629 MDMin: 156 12:49:49 -3371.419928 0.0740 MDMin: 157 12:49:50 -3371.420921 0.0946 MDMin: 158 12:49:50 -3371.423323 0.1322 MDMin: 159 12:49:51 -3371.427790 0.1974 MDMin: 160 12:49:52 -3371.434190 0.2456 MDMin: 161 12:49:52 -3371.444350 0.2719 MDMin: 162 12:49:53 -3371.458700 0.2627 MDMin: 163 12:49:54 -3371.470332 0.3628 MDMin: 164 12:49:54 -3371.475606 0.2887 MDMin: 165 12:49:55 -3371.478731 0.2138 MDMin: 166 12:49:56 -3371.481387 0.2315 MDMin: 167 12:49:56 -3371.483097 0.3088 MDMin: 168 12:49:57 -3371.483900 0.2174 MDMin: 169 12:49:58 -3371.484484 0.1719 MDMin: 170 12:49:58 -3371.485083 0.1829 MDMin: 171 12:49:59 -3371.485539 0.2588 MDMin: 172 12:50:00 -3371.485783 0.1897 MDMin: 173 12:50:00 -3371.485970 0.1481 MDMin: 174 12:50:01 -3371.486188 0.1456 MDMin: 175 12:50:01 -3371.486385 0.2152 MDMin: 176 12:50:02 -3371.486502 0.1765 MDMin: 177 12:50:02 -3371.486587 0.1414 MDMin: 178 12:50:03 -3371.486696 0.1397 MDMin: 179 12:50:04 -3371.486809 0.1772 MDMin: 180 12:50:04 -3371.486882 0.1750 MDMin: 181 12:50:05 -3371.486927 0.1330 MDMin: 182 12:50:05 -3371.486991 0.1299 MDMin: 183 12:50:06 -3371.487065 0.1423 MDMin: 184 12:50:07 -3371.487117 0.1757 MDMin: 185 12:50:07 -3371.487144 0.1182 MDMin: 186 12:50:07 -3371.487184 0.1137 MDMin: 187 12:50:08 -3371.487236 0.1086 MDMin: 188 12:50:08 -3371.487276 0.1714 MDMin: 189 12:50:09 -3371.487293 0.0981 MDMin: 190 12:50:09 -3371.487319 0.0933 MDMin: 191 12:50:10 -3371.487356 0.0860 MDMin: 192 12:50:10 -3371.487387 0.1517 MDMin: 193 12:50:10 -3371.487398 0.0766 MDMin: 194 12:50:11 -3371.487415 0.0728 MDMin: 195 12:50:11 -3371.487438 0.0668 MDMin: 196 12:50:12 -3371.487362 0.1359 MDMin: 197 12:50:12 -3371.487384 0.1035 MDMin: 198 12:50:13 -3371.486911 0.0955 MDMin: 199 12:50:13 -3371.485783 0.1145 MDMin: 200 12:50:14 -3371.484976 0.1092 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3371.620613 Iterations: 15 Function evaluations: 31 Formation Energy: 1.5035870888405043 Migration Energy: 1.2058013059327095 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2161840978844793, 1.5046478558322178] [5, 1.207416114231819, 1.5039272576523217] [6, 1.2058013059327095, 1.5035870888405043] [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: [1.2161840978844793, 1.207416114231819] Fitting Results: (array([1.19821692, 1.1498995 ]), 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: [1.207416114231819, 1.2058013059327095] Fitting Results: (array([1.20358316, 0.47911895]), 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: [1.2161840978844793, 1.207416114231819, 1.2058013059327095] Fitting Results: (array([1.20057705, 0.97932139]), array([1.56074897e-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: [1.5046478558322178, 1.5039272576523217] Fitting Results: (array([1.50317122, 0.09450468]), 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: [1.5039272576523217, 1.5035870888405043] Fitting Results: (array([1.50311982, 0.10092921]), 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: [1.5046478558322178, 1.5039272576523217, 1.5035870888405043] Fitting Results: (array([1.50314862, 0.09613842]), array([1.4317087e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.2035831626647027, 0.00300611100167103] Vacancy Formation Energy: [1.5031198239891068, 2.8791601115463195e-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" 1.2035831626647027 "source-unit" "eV" "source-std-uncert-value" 0.00300611100167103 } "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" 3.889087237417698 "source-unit" "angstrom" } "host-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "host-c" { "source-value" 3.889087237417698 "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" 1.5031198239891068 "source-unit" "eV" "source-std-uncert-value" 2.8791601115463195e-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" 3.889087237417698 "source-unit" "angstrom" } "host-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "host-c" { "source-value" 3.889087237417698 "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" -15.640000005022157 "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" 3.889087237417698 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889087237417698 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889087237417698 "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" ] } } ]