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: Rb LennardJones612_UniversalShifted__MO_959249795837_002 bcc [4.84301491082] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:40:35 -923.004603 2.6307 MDMin: 1 22:40:35 -923.662347 1.4359 MDMin: 2 22:40:35 -924.119534 0.5107 MDMin: 3 22:40:35 -924.261975 0.3228 MDMin: 4 22:40:35 -924.372866 0.2344 MDMin: 5 22:40:35 -924.470822 0.1770 MDMin: 6 22:40:36 -924.482954 0.3742 MDMin: 7 22:40:36 -924.527771 0.1987 MDMin: 8 22:40:36 -924.546502 0.1772 MDMin: 9 22:40:36 -924.556937 0.0897 MDMin: 10 22:40:36 -924.567650 0.0836 MDMin: 11 22:40:36 -924.578012 0.0794 MDMin: 12 22:40:36 -924.584898 0.0855 MDMin: 13 22:40:36 -924.590744 0.0834 MDMin: 14 22:40:37 -924.595712 0.0720 MDMin: 15 22:40:37 -924.599386 0.0705 MDMin: 16 22:40:37 -924.602638 0.0688 MDMin: 17 22:40:37 -924.602473 0.0907 MDMin: 18 22:40:37 -924.605904 0.0679 MDMin: 19 22:40:37 -924.608865 0.0661 MDMin: 20 22:40:37 -924.610113 0.0655 MDMin: 21 22:40:38 -924.611201 0.0656 MDMin: 22 22:40:38 -924.610301 0.0874 MDMin: 23 22:40:38 -924.611200 0.0926 MDMin: 24 22:40:38 -924.613581 0.0694 MDMin: 25 22:40:38 -924.614006 0.0715 MDMin: 26 22:40:38 -924.614501 0.0750 MDMin: 27 22:40:38 -924.614883 0.1059 MDMin: 28 22:40:38 -924.615112 0.1511 MDMin: 29 22:40:39 -924.615242 0.0840 MDMin: 30 22:40:39 -924.615412 0.0868 MDMin: 31 22:40:39 -924.615590 0.0906 MDMin: 32 22:40:39 -924.615729 0.1437 MDMin: 33 22:40:39 -924.615823 0.1032 MDMin: 34 22:40:39 -924.615875 0.0954 MDMin: 35 22:40:39 -924.615945 0.0991 MDMin: 36 22:40:40 -924.616022 0.1212 MDMin: 37 22:40:40 -924.616104 0.1449 MDMin: 38 22:40:40 -924.616133 0.1515 MDMin: 39 22:40:40 -924.616155 0.1569 MDMin: 40 22:40:40 -924.616188 0.1647 MDMin: 41 22:40:40 -924.616229 0.1700 MDMin: 42 22:40:41 -924.616269 0.1656 MDMin: 43 22:40:41 -924.616283 0.1612 MDMin: 44 22:40:41 -924.616296 0.1552 MDMin: 45 22:40:41 -924.616319 0.1434 MDMin: 46 22:40:41 -924.616341 0.1269 MDMin: 47 22:40:41 -924.616354 0.1187 MDMin: 48 22:40:41 -924.616361 0.1114 MDMin: 49 22:40:42 -924.616370 0.1011 MDMin: 50 22:40:42 -924.616389 0.0859 MDMin: 51 22:40:42 -924.616401 0.0723 MDMin: 52 22:40:42 -924.616414 0.0819 MDMin: 53 22:40:43 -924.616419 0.0604 MDMin: 54 22:40:43 -924.616428 0.0572 MDMin: 55 22:40:43 -924.616436 0.0521 MDMin: 56 22:40:43 -924.616442 0.0498 MDMin: 57 22:40:43 -924.616446 0.0458 MDMin: 58 22:40:43 -924.616452 0.0438 MDMin: 59 22:40:43 -924.616458 0.0444 MDMin: 60 22:40:43 -924.616463 0.0565 MDMin: 61 22:40:44 -924.616466 0.0575 MDMin: 62 22:40:44 -924.616470 0.0550 MDMin: 63 22:40:44 -924.616475 0.0594 MDMin: 64 22:40:44 -924.616479 0.0683 MDMin: 65 22:40:45 -924.616483 0.0862 MDMin: 66 22:40:45 -924.616486 0.0822 MDMin: 67 22:40:45 -924.616489 0.0824 MDMin: 68 22:40:45 -924.616492 0.0897 MDMin: 69 22:40:46 -924.616496 0.1028 MDMin: 70 22:40:46 -924.616499 0.1217 MDMin: 71 22:40:46 -924.616501 0.1138 MDMin: 72 22:40:46 -924.616504 0.1215 MDMin: 73 22:40:46 -924.616506 0.1375 MDMin: 74 22:40:46 -924.616509 0.1581 MDMin: 75 22:40:46 -924.616512 0.1814 MDMin: 76 22:40:47 -924.616514 0.2016 MDMin: 77 22:40:47 -924.616516 0.2233 MDMin: 78 22:40:47 -924.616519 0.2408 MDMin: 79 22:40:47 -924.616521 0.2592 MDMin: 80 22:40:48 -924.616523 0.2652 MDMin: 81 22:40:48 -924.616525 0.2739 MDMin: 82 22:40:48 -924.616527 0.2741 MDMin: 83 22:40:48 -924.616529 0.2706 MDMin: 84 22:40:49 -924.616531 0.2645 MDMin: 85 22:40:49 -924.616533 0.2503 MDMin: 86 22:40:49 -924.616535 0.2409 MDMin: 87 22:40:49 -924.616537 0.2190 MDMin: 88 22:40:49 -924.616539 0.2076 MDMin: 89 22:40:49 -924.616541 0.1845 MDMin: 90 22:40:50 -924.616543 0.1735 MDMin: 91 22:40:50 -924.616545 0.1497 MDMin: 92 22:40:50 -924.616547 0.1390 MDMin: 93 22:40:50 -924.616549 0.1193 MDMin: 94 22:40:50 -924.616550 0.1105 MDMin: 95 22:40:50 -924.616552 0.0933 MDMin: 96 22:40:50 -924.616555 0.0857 MDMin: 97 22:40:51 -924.616556 0.0722 MDMin: 98 22:40:51 -924.616558 0.0666 MDMin: 99 22:40:51 -924.616560 0.0567 MDMin: 100 22:40:51 -924.616562 0.0557 MDMin: 101 22:40:52 -924.616564 0.0437 MDMin: 102 22:40:52 -924.616566 0.0409 MDMin: 103 22:40:52 -924.616568 0.0348 MDMin: 104 22:40:52 -924.616570 0.0470 MDMin: 105 22:40:52 -924.616573 0.0394 MDMin: 106 22:40:52 -924.616574 0.0376 MDMin: 107 22:40:53 -924.616576 0.0329 MDMin: 108 22:40:53 -924.616579 0.0391 MDMin: 109 22:40:53 -924.616582 0.0365 MDMin: 110 22:40:53 -924.616584 0.0441 MDMin: 111 22:40:53 -924.616586 0.0342 MDMin: 112 22:40:53 -924.616588 0.0334 MDMin: 113 22:40:54 -924.616592 0.0336 MDMin: 114 22:40:54 -924.616595 0.0542 MDMin: 115 22:40:54 -924.616597 0.0333 MDMin: 116 22:40:54 -924.616599 0.0325 MDMin: 117 22:40:54 -924.616603 0.0324 MDMin: 118 22:40:54 -924.616607 0.0549 MDMin: 119 22:40:55 -924.616610 0.0313 MDMin: 120 22:40:55 -924.616612 0.0308 MDMin: 121 22:40:55 -924.616616 0.0306 MDMin: 122 22:40:55 -924.616621 0.0440 MDMin: 123 22:40:55 -924.616626 0.0471 MDMin: 124 22:40:55 -924.616628 0.0286 MDMin: 125 22:40:55 -924.616633 0.0285 MDMin: 126 22:40:56 -924.616639 0.0329 MDMin: 127 22:40:56 -924.616646 0.0493 MDMin: 128 22:40:56 -924.616650 0.0364 MDMin: 129 22:40:56 -924.616654 0.0264 MDMin: 130 22:40:56 -924.616661 0.0255 MDMin: 131 22:40:56 -924.616670 0.0313 MDMin: 132 22:40:57 -924.616679 0.0609 MDMin: 133 22:40:57 -924.616683 0.0244 MDMin: 134 22:40:57 -924.616691 0.0238 MDMin: 135 22:40:57 -924.616704 0.0231 MDMin: 136 22:40:57 -924.616720 0.0593 MDMin: 137 22:40:57 -924.616728 0.0353 MDMin: 138 22:40:58 -924.616733 0.0220 MDMin: 139 22:40:58 -924.616745 0.0216 MDMin: 140 22:40:58 -924.616766 0.0218 MDMin: 141 22:40:58 -924.616798 0.0221 MDMin: 142 22:40:58 -924.616840 0.0263 MDMin: 143 22:40:58 -924.616892 0.1362 MDMin: 144 22:40:59 -924.616902 0.0262 MDMin: 145 22:40:59 -924.616934 0.0727 MDMin: 146 22:40:59 -924.616944 0.0225 MDMin: 147 22:40:59 -924.616961 0.0253 MDMin: 148 22:40:59 -924.616996 0.0310 MDMin: 149 22:40:59 -924.617025 0.0800 MDMin: 150 22:40:59 -924.617038 0.0227 MDMin: 151 22:41:00 -924.617058 0.0263 MDMin: 152 22:41:00 -924.617089 0.0340 MDMin: 153 22:41:00 -924.617127 0.0849 MDMin: 154 22:41:00 -924.617143 0.0319 MDMin: 155 22:41:00 -924.617155 0.0268 MDMin: 156 22:41:00 -924.617193 0.0220 MDMin: 157 22:41:01 -924.617245 0.0845 MDMin: 158 22:41:01 -924.617272 0.1039 MDMin: 159 22:41:01 -924.617287 0.0325 MDMin: 160 22:41:01 -924.617305 0.0245 MDMin: 161 22:41:01 -924.617346 0.0405 MDMin: 162 22:41:01 -924.617400 0.1253 MDMin: 163 22:41:01 -924.617424 0.1011 MDMin: 164 22:41:02 -924.617442 0.0358 MDMin: 165 22:41:02 -924.617464 0.0288 MDMin: 166 22:41:02 -924.617511 0.0559 MDMin: 167 22:41:02 -924.617555 0.1290 MDMin: 168 22:41:02 -924.617586 0.1386 MDMin: 169 22:41:02 -924.617609 0.0497 MDMin: 170 22:41:03 -924.617632 0.0236 MDMin: 171 22:41:03 -924.617686 0.0588 MDMin: 172 22:41:03 -924.617738 0.1284 MDMin: 173 22:41:03 -924.617772 0.1041 MDMin: 174 22:41:03 -924.617799 0.0404 MDMin: 175 22:41:03 -924.617829 0.0306 MDMin: 176 22:41:04 -924.617901 0.0599 MDMin: 177 22:41:04 -924.617962 0.1161 MDMin: 178 22:41:04 -924.618001 0.1040 MDMin: 179 22:41:04 -924.618034 0.0697 MDMin: 180 22:41:04 -924.618067 0.0434 MDMin: 181 22:41:04 -924.618118 0.0696 MDMin: 182 22:41:04 -924.618175 0.1095 MDMin: 183 22:41:05 -924.618227 0.0967 MDMin: 184 22:41:05 -924.618266 0.0398 MDMin: 185 22:41:05 -924.618312 0.0366 MDMin: 186 22:41:05 -924.618389 0.0934 MDMin: 187 22:41:05 -924.618455 0.1352 MDMin: 188 22:41:05 -924.618508 0.1121 MDMin: 189 22:41:06 -924.618557 0.0458 MDMin: 190 22:41:06 -924.618604 0.0288 MDMin: 191 22:41:06 -924.618710 0.0605 MDMin: 192 22:41:06 -924.618811 0.1288 MDMin: 193 22:41:06 -924.618879 0.1000 MDMin: 194 22:41:06 -924.618934 0.0457 MDMin: 195 22:41:07 -924.618990 0.0350 MDMin: 196 22:41:07 -924.619124 0.0665 MDMin: 197 22:41:07 -924.619258 0.1412 MDMin: 198 22:41:07 -924.619342 0.1165 MDMin: 199 22:41:07 -924.619409 0.0449 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 924.612535 Iterations: 15 Function evaluations: 30 Formation Energy: 2.50588625206 Migration Energy: 0.994088944123 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:41:11 -1601.581284 2.7476 MDMin: 1 22:41:12 -1602.305303 1.4493 MDMin: 2 22:41:12 -1602.781281 0.5331 MDMin: 3 22:41:12 -1602.939925 0.4350 MDMin: 4 22:41:12 -1603.058721 0.3165 MDMin: 5 22:41:12 -1603.162079 0.1763 MDMin: 6 22:41:13 -1603.172016 0.3972 MDMin: 7 22:41:13 -1603.218986 0.2230 MDMin: 8 22:41:13 -1603.240507 0.1824 MDMin: 9 22:41:13 -1603.250745 0.1017 MDMin: 10 22:41:13 -1603.262957 0.0855 MDMin: 11 22:41:14 -1603.274898 0.0798 MDMin: 12 22:41:14 -1603.284547 0.0963 MDMin: 13 22:41:14 -1603.291315 0.1009 MDMin: 14 22:41:14 -1603.298177 0.0690 MDMin: 15 22:41:14 -1603.303271 0.0660 MDMin: 16 22:41:15 -1603.308445 0.0626 MDMin: 17 22:41:15 -1603.310290 0.0850 MDMin: 18 22:41:15 -1603.314421 0.0667 MDMin: 19 22:41:15 -1603.317991 0.0563 MDMin: 20 22:41:16 -1603.320145 0.0549 MDMin: 21 22:41:16 -1603.322453 0.0540 MDMin: 22 22:41:17 -1603.322629 0.0646 MDMin: 23 22:41:17 -1603.322447 0.1049 MDMin: 24 22:41:17 -1603.326724 0.0546 MDMin: 25 22:41:18 -1603.327638 0.0554 MDMin: 26 22:41:18 -1603.328686 0.0570 MDMin: 27 22:41:18 -1603.328928 0.0587 MDMin: 28 22:41:18 -1603.327187 0.1177 MDMin: 29 22:41:19 -1603.330886 0.0604 MDMin: 30 22:41:19 -1603.331292 0.0611 MDMin: 31 22:41:19 -1603.331821 0.0617 MDMin: 32 22:41:19 -1603.332342 0.0898 MDMin: 33 22:41:20 -1603.332635 0.1524 MDMin: 34 22:41:20 -1603.332769 0.0635 MDMin: 35 22:41:20 -1603.332994 0.0686 MDMin: 36 22:41:20 -1603.333280 0.0763 MDMin: 37 22:41:21 -1603.333606 0.0826 MDMin: 38 22:41:21 -1603.333807 0.1630 MDMin: 39 22:41:21 -1603.333917 0.0857 MDMin: 40 22:41:21 -1603.334025 0.0889 MDMin: 41 22:41:21 -1603.334173 0.0934 MDMin: 42 22:41:22 -1603.334328 0.0974 MDMin: 43 22:41:22 -1603.334426 0.1241 MDMin: 44 22:41:22 -1603.334473 0.0995 MDMin: 45 22:41:22 -1603.334547 0.1139 MDMin: 46 22:41:23 -1603.334645 0.1361 MDMin: 47 22:41:23 -1603.334745 0.1590 MDMin: 48 22:41:23 -1603.334797 0.1669 MDMin: 49 22:41:23 -1603.334824 0.1703 MDMin: 50 22:41:24 -1603.334876 0.1752 MDMin: 51 22:41:24 -1603.334951 0.1753 MDMin: 52 22:41:25 -1603.335037 0.1612 MDMin: 53 22:41:25 -1603.335082 0.1813 MDMin: 54 22:41:25 -1603.335091 0.1432 MDMin: 55 22:41:26 -1603.335124 0.1309 MDMin: 56 22:41:26 -1603.335142 0.1223 MDMin: 57 22:41:26 -1603.335171 0.1109 MDMin: 58 22:41:26 -1603.335211 0.0940 MDMin: 59 22:41:26 -1603.335249 0.0909 MDMin: 60 22:41:26 -1603.335265 0.0724 MDMin: 61 22:41:27 -1603.335281 0.0691 MDMin: 62 22:41:27 -1603.335306 0.0584 MDMin: 63 22:41:27 -1603.335335 0.0571 MDMin: 64 22:41:27 -1603.335359 0.0857 MDMin: 65 22:41:28 -1603.335371 0.0471 MDMin: 66 22:41:28 -1603.335386 0.0371 MDMin: 67 22:41:28 -1603.335406 0.0420 MDMin: 68 22:41:28 -1603.335428 0.0836 MDMin: 69 22:41:29 -1603.335444 0.1060 MDMin: 70 22:41:29 -1603.335455 0.0581 MDMin: 71 22:41:29 -1603.335468 0.0490 MDMin: 72 22:41:29 -1603.335486 0.0753 MDMin: 73 22:41:29 -1603.335504 0.1239 MDMin: 74 22:41:30 -1603.335518 0.1315 MDMin: 75 22:41:30 -1603.335530 0.0881 MDMin: 76 22:41:30 -1603.335544 0.0836 MDMin: 77 22:41:30 -1603.335561 0.1189 MDMin: 78 22:41:31 -1603.335579 0.1612 MDMin: 79 22:41:31 -1603.335595 0.1727 MDMin: 80 22:41:31 -1603.335609 0.1226 MDMin: 81 22:41:31 -1603.335626 0.1308 MDMin: 82 22:41:32 -1603.335647 0.1579 MDMin: 83 22:41:32 -1603.335669 0.2153 MDMin: 84 22:41:32 -1603.335689 0.1787 MDMin: 85 22:41:32 -1603.335709 0.1937 MDMin: 86 22:41:33 -1603.335734 0.2169 MDMin: 87 22:41:33 -1603.335763 0.2331 MDMin: 88 22:41:33 -1603.335794 0.2513 MDMin: 89 22:41:33 -1603.335823 0.2518 MDMin: 90 22:41:33 -1603.335855 0.2628 MDMin: 91 22:41:34 -1603.335896 0.2509 MDMin: 92 22:41:34 -1603.335941 0.2642 MDMin: 93 22:41:34 -1603.335985 0.2364 MDMin: 94 22:41:34 -1603.336030 0.2445 MDMin: 95 22:41:34 -1603.336088 0.2121 MDMin: 96 22:41:35 -1603.336158 0.2136 MDMin: 97 22:41:35 -1603.336225 0.1736 MDMin: 98 22:41:36 -1603.336289 0.1787 MDMin: 99 22:41:36 -1603.336373 0.1461 MDMin: 100 22:41:36 -1603.336485 0.1436 MDMin: 101 22:41:36 -1603.336596 0.1066 MDMin: 102 22:41:37 -1603.336687 0.1129 MDMin: 103 22:41:37 -1603.336811 0.0902 MDMin: 104 22:41:37 -1603.336993 0.0874 MDMin: 105 22:41:38 -1603.337190 0.0711 MDMin: 106 22:41:38 -1603.337330 0.0668 MDMin: 107 22:41:38 -1603.337509 0.0532 MDMin: 108 22:41:39 -1603.337787 0.0519 MDMin: 109 22:41:39 -1603.338134 0.0714 MDMin: 110 22:41:39 -1603.338404 0.0573 MDMin: 111 22:41:39 -1603.338643 0.0386 MDMin: 112 22:41:40 -1603.339023 0.0388 MDMin: 113 22:41:40 -1603.339586 0.0585 MDMin: 114 22:41:40 -1603.340194 0.0741 MDMin: 115 22:41:41 -1603.340601 0.0510 MDMin: 116 22:41:41 -1603.341092 0.0391 MDMin: 117 22:41:41 -1603.341855 0.0478 MDMin: 118 22:41:41 -1603.342865 0.0621 MDMin: 119 22:41:42 -1603.343785 0.0776 MDMin: 120 22:41:42 -1603.344481 0.0409 MDMin: 121 22:41:42 -1603.345471 0.0415 MDMin: 122 22:41:43 -1603.346940 0.0488 MDMin: 123 22:41:43 -1603.348675 0.0764 MDMin: 124 22:41:43 -1603.350071 0.0649 MDMin: 125 22:41:43 -1603.351350 0.0420 MDMin: 126 22:41:44 -1603.353174 0.0513 MDMin: 127 22:41:44 -1603.355783 0.0685 MDMin: 128 22:41:44 -1603.358516 0.1107 MDMin: 129 22:41:44 -1603.360719 0.0779 MDMin: 130 22:41:44 -1603.363100 0.0687 MDMin: 131 22:41:45 -1603.366481 0.0765 MDMin: 132 22:41:45 -1603.370892 0.1260 MDMin: 133 22:41:45 -1603.375099 0.1410 MDMin: 134 22:41:45 -1603.378715 0.1074 MDMin: 135 22:41:46 -1603.383285 0.0938 MDMin: 136 22:41:46 -1603.389417 0.1342 MDMin: 137 22:41:46 -1603.396470 0.1858 MDMin: 138 22:41:47 -1603.402992 0.1758 MDMin: 139 22:41:47 -1603.409442 0.1359 MDMin: 140 22:41:47 -1603.417770 0.1513 MDMin: 141 22:41:47 -1603.428289 0.2102 MDMin: 142 22:41:47 -1603.439378 0.2407 MDMin: 143 22:41:48 -1603.449863 0.2189 MDMin: 144 22:41:48 -1603.461709 0.1928 MDMin: 145 22:41:48 -1603.476662 0.2431 MDMin: 146 22:41:48 -1603.494040 0.2913 MDMin: 147 22:41:48 -1603.511729 0.3205 MDMin: 148 22:41:49 -1603.530091 0.2732 MDMin: 149 22:41:49 -1603.551772 0.3024 MDMin: 150 22:41:49 -1603.577693 0.3399 MDMin: 151 22:41:50 -1603.606148 0.4073 MDMin: 152 22:41:50 -1603.635776 0.3726 MDMin: 153 22:41:50 -1603.668386 0.3857 MDMin: 154 22:41:50 -1603.706173 0.3950 MDMin: 155 22:41:50 -1603.748700 0.4540 MDMin: 156 22:41:51 -1603.793954 0.4769 MDMin: 157 22:41:51 -1603.842084 0.4733 MDMin: 158 22:41:51 -1603.895521 0.5052 MDMin: 159 22:41:51 -1603.955368 0.5748 MDMin: 160 22:41:52 -1604.020371 0.6293 MDMin: 161 22:41:52 -1604.089819 0.6638 MDMin: 162 22:41:52 -1604.165564 0.6960 MDMin: 163 22:41:52 -1604.249585 0.7482 MDMin: 164 22:41:52 -1604.341920 0.7992 MDMin: 165 22:41:53 -1604.442143 0.8277 MDMin: 166 22:41:53 -1604.551229 0.8491 MDMin: 167 22:41:53 -1604.670685 0.8716 MDMin: 168 22:41:53 -1604.801144 0.8927 MDMin: 169 22:41:54 -1604.927658 0.9022 MDMin: 170 22:41:54 -1604.997416 0.9099 MDMin: 171 22:41:54 -1605.072617 0.9364 MDMin: 172 22:41:54 -1605.153355 0.9588 MDMin: 173 22:41:55 -1605.239776 0.9996 MDMin: 174 22:41:55 -1605.332348 1.0335 MDMin: 175 22:41:55 -1605.427729 1.0633 MDMin: 176 22:41:55 -1605.524258 1.0875 MDMin: 177 22:41:56 -1605.628489 1.1058 MDMin: 178 22:41:56 -1605.740935 1.1189 MDMin: 179 22:41:56 -1605.862109 1.1605 MDMin: 180 22:41:56 -1605.992433 1.2179 MDMin: 181 22:41:57 -1606.132378 1.2696 MDMin: 182 22:41:57 -1606.282253 1.3135 MDMin: 183 22:41:57 -1606.442285 1.3474 MDMin: 184 22:41:57 -1606.612618 1.3660 MDMin: 185 22:41:58 -1606.793416 1.3716 MDMin: 186 22:41:58 -1606.984876 1.3609 MDMin: 187 22:41:58 -1607.187167 1.3418 MDMin: 188 22:41:58 -1607.400401 1.3112 MDMin: 189 22:41:58 -1607.624547 1.2761 MDMin: 190 22:41:59 -1607.859446 1.3480 MDMin: 191 22:41:59 -1608.104951 1.4128 MDMin: 192 22:41:59 -1608.360685 1.4652 MDMin: 193 22:41:59 -1608.623252 1.5109 MDMin: 194 22:42:00 -1608.892122 1.5425 MDMin: 195 22:42:00 -1609.170077 1.5695 MDMin: 196 22:42:00 -1609.456456 1.5822 MDMin: 197 22:42:00 -1609.750389 1.5915 MDMin: 198 22:42:01 -1610.050939 1.5871 MDMin: 199 22:42:01 -1610.258903 1.5787 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1610.257185 Iterations: 15 Function evaluations: 30 Formation Energy: 2.15193499455 Migration Energy: -5.9171848349 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:42:07 -2548.801392 2.8729 MDMin: 1 22:42:07 -2549.594614 1.4595 MDMin: 2 22:42:08 -2550.100834 0.6036 MDMin: 3 22:42:08 -2550.277428 0.6376 MDMin: 4 22:42:09 -2550.402437 0.4680 MDMin: 5 22:42:09 -2550.505266 0.2703 MDMin: 6 22:42:09 -2550.504403 0.4897 MDMin: 7 22:42:10 -2550.560875 0.2528 MDMin: 8 22:42:10 -2550.584648 0.1997 MDMin: 9 22:42:11 -2550.600159 0.1693 MDMin: 10 22:42:11 -2550.616074 0.1457 MDMin: 11 22:42:11 -2550.632391 0.1250 MDMin: 12 22:42:12 -2550.644142 0.1517 MDMin: 13 22:42:12 -2550.655646 0.0950 MDMin: 14 22:42:13 -2550.663718 0.0840 MDMin: 15 22:42:13 -2550.672347 0.0741 MDMin: 16 22:42:14 -2550.680509 0.1014 MDMin: 17 22:42:14 -2550.685537 0.1203 MDMin: 18 22:42:15 -2550.693166 0.0560 MDMin: 19 22:42:15 -2550.697955 0.0532 MDMin: 20 22:42:16 -2550.703591 0.0578 MDMin: 21 22:42:16 -2550.706636 0.1110 MDMin: 22 22:42:17 -2550.710378 0.1121 MDMin: 23 22:42:17 -2550.715671 0.0457 MDMin: 24 22:42:18 -2550.718797 0.0456 MDMin: 25 22:42:18 -2550.722741 0.0437 MDMin: 26 22:42:19 -2550.725553 0.0805 MDMin: 27 22:42:19 -2550.721173 0.1714 MDMin: 28 22:42:20 -2550.731557 0.0426 MDMin: 29 22:42:20 -2550.733389 0.0431 MDMin: 30 22:42:21 -2550.735484 0.0442 MDMin: 31 22:42:21 -2550.735453 0.0974 MDMin: 32 22:42:21 -2550.734335 0.1320 MDMin: 33 22:42:22 -2550.740640 0.0467 MDMin: 34 22:42:22 -2550.741809 0.0474 MDMin: 35 22:42:22 -2550.743420 0.0484 MDMin: 36 22:42:23 -2550.745041 0.0630 MDMin: 37 22:42:23 -2550.744118 0.1811 MDMin: 38 22:42:23 -2550.746967 0.0985 MDMin: 39 22:42:24 -2550.747950 0.0529 MDMin: 40 22:42:24 -2550.748701 0.0551 MDMin: 41 22:42:25 -2550.749744 0.0585 MDMin: 42 22:42:25 -2550.750954 0.1100 MDMin: 43 22:42:25 -2550.751941 0.3426 MDMin: 44 22:42:26 -2550.752329 0.1198 MDMin: 45 22:42:26 -2550.752628 0.0698 MDMin: 46 22:42:26 -2550.753122 0.0719 MDMin: 47 22:42:27 -2550.753775 0.0954 MDMin: 48 22:42:27 -2550.754429 0.2172 MDMin: 49 22:42:27 -2550.754753 0.1790 MDMin: 50 22:42:28 -2550.754946 0.0778 MDMin: 51 22:42:28 -2550.755291 0.0780 MDMin: 52 22:42:29 -2550.755791 0.0772 MDMin: 53 22:42:29 -2550.756351 0.1627 MDMin: 54 22:42:30 -2550.756731 0.3126 MDMin: 55 22:42:30 -2550.756849 0.0804 MDMin: 56 22:42:30 -2550.757123 0.0833 MDMin: 57 22:42:31 -2550.757485 0.1195 MDMin: 58 22:42:31 -2550.757839 0.2500 MDMin: 59 22:42:31 -2550.757998 0.1481 MDMin: 60 22:42:32 -2550.758120 0.0868 MDMin: 61 22:42:32 -2550.758326 0.0875 MDMin: 62 22:42:32 -2550.758597 0.1092 MDMin: 63 22:42:33 -2550.758860 0.2179 MDMin: 64 22:42:33 -2550.758992 0.1584 MDMin: 65 22:42:34 -2550.759091 0.1110 MDMin: 66 22:42:34 -2550.759249 0.1164 MDMin: 67 22:42:34 -2550.759453 0.1232 MDMin: 68 22:42:35 -2550.759651 0.2350 MDMin: 69 22:42:35 -2550.759761 0.1791 MDMin: 70 22:42:36 -2550.759843 0.1324 MDMin: 71 22:42:36 -2550.759966 0.1329 MDMin: 72 22:42:37 -2550.760124 0.1458 MDMin: 73 22:42:37 -2550.760273 0.2857 MDMin: 74 22:42:37 -2550.760355 0.1618 MDMin: 75 22:42:38 -2550.760428 0.1412 MDMin: 76 22:42:38 -2550.760532 0.1494 MDMin: 77 22:42:39 -2550.760660 0.1993 MDMin: 78 22:42:39 -2550.760765 0.2625 MDMin: 79 22:42:40 -2550.760822 0.1684 MDMin: 80 22:42:40 -2550.760899 0.1655 MDMin: 81 22:42:40 -2550.761008 0.1666 MDMin: 82 22:42:41 -2550.761113 0.2573 MDMin: 83 22:42:41 -2550.761171 0.1547 MDMin: 84 22:42:41 -2550.761228 0.1440 MDMin: 85 22:42:42 -2550.761311 0.1381 MDMin: 86 22:42:42 -2550.761417 0.1747 MDMin: 87 22:42:43 -2550.761483 0.1498 MDMin: 88 22:42:43 -2550.761522 0.1059 MDMin: 89 22:42:43 -2550.761592 0.0975 MDMin: 90 22:42:44 -2550.761710 0.0785 MDMin: 91 22:42:44 -2550.761840 0.1431 MDMin: 92 22:42:45 -2550.761917 0.1527 MDMin: 93 22:42:45 -2550.761939 0.0654 MDMin: 94 22:42:45 -2550.762005 0.0553 MDMin: 95 22:42:45 -2550.762075 0.0747 MDMin: 96 22:42:46 -2550.762137 0.0709 MDMin: 97 22:42:46 -2550.762203 0.0687 MDMin: 98 22:42:46 -2550.762263 0.0576 MDMin: 99 22:42:47 -2550.762342 0.0758 MDMin: 100 22:42:47 -2550.762417 0.0803 MDMin: 101 22:42:47 -2550.762483 0.0900 MDMin: 102 22:42:47 -2550.762557 0.0681 MDMin: 103 22:42:48 -2550.762632 0.0821 MDMin: 104 22:42:48 -2550.762716 0.0869 MDMin: 105 22:42:48 -2550.762813 0.1144 MDMin: 106 22:42:49 -2550.762892 0.0896 MDMin: 107 22:42:49 -2550.762976 0.0964 MDMin: 108 22:42:49 -2550.763073 0.0964 MDMin: 109 22:42:50 -2550.763180 0.1330 MDMin: 110 22:42:50 -2550.763285 0.1277 MDMin: 111 22:42:50 -2550.763387 0.1252 MDMin: 112 22:42:50 -2550.763503 0.1153 MDMin: 113 22:42:51 -2550.763637 0.1481 MDMin: 114 22:42:51 -2550.763781 0.1644 MDMin: 115 22:42:51 -2550.763923 0.1708 MDMin: 116 22:42:51 -2550.764071 0.1526 MDMin: 117 22:42:52 -2550.764241 0.1701 MDMin: 118 22:42:52 -2550.764435 0.1952 MDMin: 119 22:42:52 -2550.764639 0.2204 MDMin: 120 22:42:53 -2550.764846 0.2125 MDMin: 121 22:42:53 -2550.765069 0.2094 MDMin: 122 22:42:53 -2550.765327 0.2300 MDMin: 123 22:42:54 -2550.765614 0.2622 MDMin: 124 22:42:54 -2550.765915 0.2829 MDMin: 125 22:42:54 -2550.766228 0.2692 MDMin: 126 22:42:55 -2550.766575 0.2790 MDMin: 127 22:42:55 -2550.766971 0.2987 MDMin: 128 22:42:55 -2550.767406 0.3418 MDMin: 129 22:42:55 -2550.767862 0.3336 MDMin: 130 22:42:56 -2550.768349 0.3387 MDMin: 131 22:42:56 -2550.768894 0.3319 MDMin: 132 22:42:56 -2550.769507 0.3766 MDMin: 133 22:42:57 -2550.770168 0.3731 MDMin: 134 22:42:57 -2550.770865 0.3824 MDMin: 135 22:42:57 -2550.771623 0.3479 MDMin: 136 22:42:58 -2550.772475 0.3770 MDMin: 137 22:42:58 -2550.773416 0.3672 MDMin: 138 22:42:58 -2550.774411 0.3796 MDMin: 139 22:42:59 -2550.775470 0.3275 MDMin: 140 22:42:59 -2550.776648 0.3357 MDMin: 141 22:42:59 -2550.777965 0.3164 MDMin: 142 22:43:00 -2550.779377 0.3280 MDMin: 143 22:43:00 -2550.780858 0.2730 MDMin: 144 22:43:00 -2550.782482 0.2669 MDMin: 145 22:43:01 -2550.784318 0.2436 MDMin: 146 22:43:01 -2550.786318 0.2563 MDMin: 147 22:43:01 -2550.788398 0.2099 MDMin: 148 22:43:02 -2550.790647 0.1999 MDMin: 149 22:43:02 -2550.793215 0.1779 MDMin: 150 22:43:02 -2550.796071 0.1954 MDMin: 151 22:43:02 -2550.799044 0.1634 MDMin: 152 22:43:03 -2550.802194 0.1556 MDMin: 153 22:43:03 -2550.805795 0.1351 MDMin: 154 22:43:03 -2550.809899 0.1566 MDMin: 155 22:43:03 -2550.814250 0.1399 MDMin: 156 22:43:04 -2550.818756 0.1409 MDMin: 157 22:43:04 -2550.823782 0.1283 MDMin: 158 22:43:04 -2550.829595 0.1572 MDMin: 159 22:43:05 -2550.835975 0.1545 MDMin: 160 22:43:05 -2550.842565 0.1767 MDMin: 161 22:43:05 -2550.849598 0.1509 MDMin: 162 22:43:05 -2550.857634 0.1823 MDMin: 163 22:43:06 -2550.866740 0.1781 MDMin: 164 22:43:06 -2550.876414 0.2210 MDMin: 165 22:43:06 -2550.886446 0.1875 MDMin: 166 22:43:06 -2550.897477 0.2182 MDMin: 167 22:43:07 -2550.910082 0.2078 MDMin: 168 22:43:07 -2550.923981 0.2661 MDMin: 169 22:43:07 -2550.938500 0.2478 MDMin: 170 22:43:08 -2550.953854 0.2697 MDMin: 171 22:43:08 -2550.971049 0.2561 MDMin: 172 22:43:08 -2550.990440 0.3108 MDMin: 173 22:43:08 -2551.011284 0.3185 MDMin: 174 22:43:09 -2551.033030 0.3371 MDMin: 175 22:43:09 -2551.056557 0.3223 MDMin: 176 22:43:09 -2551.083016 0.3604 MDMin: 177 22:43:10 -2551.112224 0.3896 MDMin: 178 22:43:10 -2551.143106 0.4131 MDMin: 179 22:43:10 -2551.175731 0.4091 MDMin: 180 22:43:11 -2551.211643 0.4214 MDMin: 181 22:43:11 -2551.251691 0.4623 MDMin: 182 22:43:11 -2551.294985 0.4872 MDMin: 183 22:43:12 -2551.340617 0.5097 MDMin: 184 22:43:12 -2551.389682 0.4955 MDMin: 185 22:43:12 -2551.443965 0.5414 MDMin: 186 22:43:13 -2551.503501 0.5540 MDMin: 187 22:43:13 -2551.566958 0.6082 MDMin: 188 22:43:13 -2551.634328 0.5730 MDMin: 189 22:43:14 -2551.707521 0.6224 MDMin: 190 22:43:14 -2551.787682 0.6068 MDMin: 191 22:43:14 -2551.873867 0.6811 MDMin: 192 22:43:15 -2551.965087 0.6277 MDMin: 193 22:43:15 -2552.062471 0.6818 MDMin: 194 22:43:15 -2552.107035 0.6310 MDMin: 195 22:43:16 -2552.145660 0.7055 MDMin: 196 22:43:16 -2552.186161 0.6470 MDMin: 197 22:43:16 -2552.228358 0.7309 MDMin: 198 22:43:17 -2552.272429 0.6595 MDMin: 199 22:43:17 -2552.318725 0.7649 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2552.955191 Iterations: 16 Function evaluations: 32 Formation Energy: 1.39005802077 Migration Energy: -1.10400645139 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9940889441231775, 2.505886252055234] [6, -5.917184834903537, 2.1519349945544946] [7, -1.1040064513886136, 1.3900580207691746] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9940889441231775, -5.917184834903537] Fitting Results: (array([ -15.41069277, 2050.59771466]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-5.917184834903537, -1.1040064513886136] Fitting Results: (array([ 7.0821867 , -2807.86425258]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.9940889441231775, -5.917184834903537, -1.1040064513886136] Fitting Results: (array([ -5.32718952, 640.36114598]), array([19.62340454]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.505886252055234, 2.1519349945544946] Fitting Results: (array([ 1.66573821, 105.01850497]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1519349945544946, 1.3900580207691746] Fitting Results: (array([9.42672622e-02, 4.44456230e+02]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.505886252055234, 2.1519349945544946, 1.3900580207691746] Fitting Results: (array([ 0.9612516 , 203.54505434]), array([0.09578488]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [7.0821867048257445, 12.409376226902337] Vacancy Formation Energy: [0.09426726220516629, 0.8669843500427024] FIRE Uncertainty: 0.000138313588195 [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" 7.0821867048257445 "source-unit" "eV" "source-std-uncert-value" 12.409376226902337 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-c" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.09426726220516629 "source-unit" "eV" "source-std-uncert-value" 0.8669843500427024 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-c" { "source-value" 4.84301491082 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.45471895582909 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.84301491082 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.84301491082 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.84301491082 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } ]