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: Ge EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 diamond [6.363049507141113] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 10:20:35 -1160.404690 5.3064 MDMin: 1 10:20:35 -1160.409654 4.0882 MDMin: 2 10:20:36 -1160.421044 4.1141 MDMin: 3 10:20:36 -1160.423807 2.5454 MDMin: 4 10:20:36 -1160.426917 5.5301 MDMin: 5 10:20:36 -1160.428435 0.9761 MDMin: 6 10:20:36 -1160.429489 0.8742 MDMin: 7 10:20:36 -1160.432377 0.7222 MDMin: 8 10:20:37 -1160.435647 0.9438 MDMin: 9 10:20:37 -1160.436817 0.9502 MDMin: 10 10:20:37 -1160.437256 0.5669 MDMin: 11 10:20:38 -1160.438620 0.4269 MDMin: 12 10:20:38 -1160.440382 0.7667 MDMin: 13 10:20:39 -1160.441233 0.7993 MDMin: 14 10:20:39 -1160.441515 0.2688 MDMin: 15 10:20:39 -1160.442411 0.4153 MDMin: 16 10:20:40 -1160.443101 0.4755 MDMin: 17 10:20:40 -1160.443417 0.3205 MDMin: 18 10:20:40 -1160.443901 0.3356 MDMin: 19 10:20:40 -1160.444622 0.4171 MDMin: 20 10:20:41 -1160.445119 0.5429 MDMin: 21 10:20:41 -1160.445299 0.3519 MDMin: 22 10:20:41 -1160.445676 0.3429 MDMin: 23 10:20:41 -1160.446246 0.3126 MDMin: 24 10:20:41 -1160.446750 0.5920 MDMin: 25 10:20:42 -1160.446882 0.2517 MDMin: 26 10:20:42 -1160.446988 0.2388 MDMin: 27 10:20:42 -1160.447259 0.2520 MDMin: 28 10:20:42 -1160.447594 0.3084 MDMin: 29 10:20:42 -1160.447930 0.4730 MDMin: 30 10:20:42 -1160.448044 0.3526 MDMin: 31 10:20:43 -1160.448105 0.2737 MDMin: 32 10:20:43 -1160.448285 0.2469 MDMin: 33 10:20:43 -1160.448560 0.1989 MDMin: 34 10:20:43 -1160.448837 0.4934 MDMin: 35 10:20:43 -1160.448900 0.2586 MDMin: 36 10:20:43 -1160.448940 0.2569 MDMin: 37 10:20:44 -1160.449059 0.2349 MDMin: 38 10:20:44 -1160.449241 0.1876 MDMin: 39 10:20:44 -1160.449442 0.3790 MDMin: 40 10:20:44 -1160.449489 0.2482 MDMin: 41 10:20:44 -1160.449516 0.1142 MDMin: 42 10:20:44 -1160.449592 0.1955 MDMin: 43 10:20:45 -1160.449668 0.6815 MDMin: 44 10:20:45 -1160.449702 0.7772 MDMin: 45 10:20:45 -1160.449724 0.3678 MDMin: 46 10:20:46 -1160.449745 0.1685 MDMin: 47 10:20:46 -1160.449781 0.2469 MDMin: 48 10:20:46 -1160.449820 0.4577 MDMin: 49 10:20:47 -1160.449847 0.4606 MDMin: 50 10:20:47 -1160.449866 0.2095 MDMin: 51 10:20:47 -1160.449886 0.1200 MDMin: 52 10:20:47 -1160.449923 0.2440 MDMin: 53 10:20:48 -1160.449955 0.4329 MDMin: 54 10:20:48 -1160.449976 0.3541 MDMin: 55 10:20:48 -1160.449992 0.1677 MDMin: 56 10:20:48 -1160.450010 0.1167 MDMin: 57 10:20:48 -1160.450040 0.2177 MDMin: 58 10:20:49 -1160.450066 0.3412 MDMin: 59 10:20:49 -1160.450083 0.2700 MDMin: 60 10:20:49 -1160.450097 0.1246 MDMin: 61 10:20:49 -1160.450115 0.1157 MDMin: 62 10:20:50 -1160.450140 0.2129 MDMin: 63 10:20:50 -1160.450160 0.2784 MDMin: 64 10:20:50 -1160.450174 0.1866 MDMin: 65 10:20:50 -1160.450186 0.0881 MDMin: 66 10:20:51 -1160.450205 0.1246 MDMin: 67 10:20:51 -1160.450226 0.2235 MDMin: 68 10:20:51 -1160.450241 0.2294 MDMin: 69 10:20:51 -1160.450252 0.1156 MDMin: 70 10:20:51 -1160.450263 0.0720 MDMin: 71 10:20:52 -1160.450283 0.1324 MDMin: 72 10:20:52 -1160.450300 0.2219 MDMin: 73 10:20:52 -1160.450312 0.1879 MDMin: 74 10:20:52 -1160.450321 0.0867 MDMin: 75 10:20:52 -1160.450332 0.0720 MDMin: 76 10:20:53 -1160.450349 0.1348 MDMin: 77 10:20:53 -1160.450362 0.1914 MDMin: 78 10:20:53 -1160.450372 0.1388 MDMin: 79 10:20:53 -1160.450379 0.0651 MDMin: 80 10:20:53 -1160.450391 0.0800 MDMin: 81 10:20:54 -1160.450405 0.1434 MDMin: 82 10:20:54 -1160.450415 0.1599 MDMin: 83 10:20:54 -1160.450422 0.0923 MDMin: 84 10:20:54 -1160.450429 0.0500 MDMin: 85 10:20:54 -1160.450442 0.0853 MDMin: 86 10:20:55 -1160.450454 0.1506 MDMin: 87 10:20:55 -1160.450461 0.1379 MDMin: 88 10:20:55 -1160.450467 0.0633 MDMin: 89 10:20:55 -1160.450474 0.0481 MDMin: 90 10:20:56 -1160.450485 0.0916 MDMin: 91 10:20:56 -1160.450495 0.1390 MDMin: 92 10:20:56 -1160.450501 0.1061 MDMin: 93 10:20:56 -1160.450506 0.0492 MDMin: 94 10:20:57 -1160.450513 0.0545 MDMin: 95 10:20:57 -1160.450523 0.0985 MDMin: 96 10:20:57 -1160.450530 0.1178 MDMin: 97 10:20:57 -1160.450535 0.0740 MDMin: 98 10:20:58 -1160.450539 0.0366 MDMin: 99 10:20:58 -1160.450547 0.0593 MDMin: 100 10:20:59 -1160.450555 0.1086 MDMin: 101 10:20:59 -1160.450560 0.1051 MDMin: 102 10:21:00 -1160.450564 0.0479 MDMin: 103 10:21:00 -1160.450569 0.0349 MDMin: 104 10:21:00 -1160.450576 0.0674 MDMin: 105 10:21:01 -1160.450582 0.1062 MDMin: 106 10:21:01 -1160.450587 0.0832 MDMin: 107 10:21:01 -1160.450590 0.0382 MDMin: 108 10:21:01 -1160.450594 0.0407 MDMin: 109 10:21:01 -1160.450601 0.0744 MDMin: 110 10:21:02 -1160.450605 0.0920 MDMin: 111 10:21:02 -1160.450609 0.0598 MDMin: 112 10:21:02 -1160.450612 0.0288 MDMin: 113 10:21:02 -1160.450617 0.0456 MDMin: 114 10:21:03 -1160.450622 0.0846 MDMin: 115 10:21:03 -1160.450626 0.0839 MDMin: 116 10:21:03 -1160.450628 0.0382 MDMin: 117 10:21:04 -1160.450631 0.0281 MDMin: 118 10:21:04 -1160.450636 0.0544 MDMin: 119 10:21:04 -1160.450640 0.0856 MDMin: 120 10:21:04 -1160.450643 0.0672 MDMin: 121 10:21:04 -1160.450645 0.0305 MDMin: 122 10:21:04 -1160.450648 0.0338 MDMin: 123 10:21:05 -1160.450653 0.0623 MDMin: 124 10:21:05 -1160.450656 0.0760 MDMin: 125 10:21:05 -1160.450658 0.0483 MDMin: 126 10:21:05 -1160.450660 0.0242 MDMin: 127 10:21:05 -1160.450663 0.0390 MDMin: 128 10:21:06 -1160.450667 0.0713 MDMin: 129 10:21:06 -1160.450669 0.0695 MDMin: 130 10:21:06 -1160.450671 0.0315 MDMin: 131 10:21:07 -1160.450673 0.0250 MDMin: 132 10:21:08 -1160.450676 0.0480 MDMin: 133 10:21:08 -1160.450679 0.0723 MDMin: 134 10:21:09 -1160.450681 0.0550 MDMin: 135 10:21:09 -1160.450682 0.0247 MDMin: 136 10:21:10 -1160.450684 0.0306 MDMin: 137 10:21:10 -1160.450687 0.0570 MDMin: 138 10:21:11 -1160.450689 0.0655 MDMin: 139 10:21:11 -1160.450691 0.0385 MDMin: 140 10:21:11 -1160.450692 0.0214 MDMin: 141 10:21:12 -1160.450694 0.0364 MDMin: 142 10:21:12 -1160.450697 0.0638 MDMin: 143 10:21:13 -1160.450698 0.0588 MDMin: 144 10:21:13 -1160.450699 0.0260 MDMin: 145 10:21:14 -1160.450701 0.0238 MDMin: 146 10:21:14 -1160.450703 0.0456 MDMin: 147 10:21:15 -1160.450705 0.0633 MDMin: 148 10:21:15 -1160.450706 0.0447 MDMin: 149 10:21:16 -1160.450707 0.0198 MDMin: 150 10:21:17 -1160.450708 0.0291 MDMin: 151 10:21:17 -1160.450710 0.0555 MDMin: 152 10:21:18 -1160.450712 0.0588 MDMin: 153 10:21:18 -1160.450712 0.0298 MDMin: 154 10:21:19 -1160.450713 0.0194 MDMin: 155 10:21:19 -1160.450715 0.0359 MDMin: 156 10:21:20 -1160.450717 0.0596 MDMin: 157 10:21:21 -1160.450718 0.0503 MDMin: 158 10:21:22 -1160.450718 0.0220 MDMin: 159 10:21:22 -1160.450719 0.0235 MDMin: 160 10:21:23 -1160.450721 0.0447 MDMin: 161 10:21:24 -1160.450722 0.0566 MDMin: 162 10:21:25 -1160.450723 0.0364 MDMin: 163 10:21:26 -1160.450723 0.0176 MDMin: 164 10:21:26 -1160.450725 0.0287 MDMin: 165 10:21:27 -1160.450726 0.0534 MDMin: 166 10:21:27 -1160.450727 0.0525 MDMin: 167 10:21:28 -1160.450727 0.0239 MDMin: 168 10:21:28 -1160.450728 0.0193 MDMin: 169 10:21:29 -1160.450729 0.0369 MDMin: 170 10:21:29 -1160.450730 0.0551 MDMin: 171 10:21:30 -1160.450731 0.0418 MDMin: 172 10:21:31 -1160.450731 0.0181 MDMin: 173 10:21:31 -1160.450732 0.0241 MDMin: 174 10:21:32 -1160.450733 0.0463 MDMin: 175 10:21:32 -1160.450734 0.0519 MDMin: 176 10:21:33 -1160.450734 0.0283 MDMin: 177 10:21:34 -1160.450735 0.0168 MDMin: 178 10:21:34 -1160.450735 0.0302 MDMin: 179 10:21:34 -1160.450736 0.0519 MDMin: 180 10:21:35 -1160.450737 0.0455 MDMin: 181 10:21:35 -1160.450737 0.0197 MDMin: 182 10:21:36 -1160.450738 0.0205 MDMin: 183 10:21:36 -1160.450739 0.0392 MDMin: 184 10:21:37 -1160.450739 0.0507 MDMin: 185 10:21:37 -1160.450740 0.0333 MDMin: 186 10:21:38 -1160.450740 0.0158 MDMin: 187 10:21:38 -1160.450740 0.0254 MDMin: 188 10:21:39 -1160.450741 0.0478 MDMin: 189 10:21:40 -1160.450742 0.0475 MDMin: 190 10:21:40 -1160.450742 0.0216 MDMin: 191 10:21:41 -1160.450742 0.0174 MDMin: 192 10:21:42 -1160.450743 0.0333 MDMin: 193 10:21:42 -1160.450743 0.0499 MDMin: 194 10:21:43 -1160.450744 0.0375 MDMin: 195 10:21:43 -1160.450744 0.0161 MDMin: 196 10:21:44 -1160.450744 0.0222 MDMin: 197 10:21:45 -1160.450745 0.0428 MDMin: 198 10:21:45 -1160.450745 0.0472 MDMin: 199 10:21:46 -1160.450746 0.0250 MDMin: 200 10:21:46 -1160.450746 0.0157 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1160.004659 Iterations: 18 Function evaluations: 36 Formation Energy: 3.4375693924823736 Migration Energy: 7.6141209147808695 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 10:21:49 -2772.650211 5.3230 MDMin: 1 10:21:49 -2772.655194 4.1595 MDMin: 2 10:21:50 -2772.666606 3.9934 MDMin: 3 10:21:51 -2772.669587 6.9097 MDMin: 4 10:21:51 -2772.672796 4.7283 MDMin: 5 10:21:52 -2772.674143 0.8208 MDMin: 6 10:21:53 -2772.677985 1.0957 MDMin: 7 10:21:53 -2772.679690 1.3733 MDMin: 8 10:21:54 -2772.680323 0.5242 MDMin: 9 10:21:55 -2772.682243 0.4898 MDMin: 10 10:21:55 -2772.683959 0.7309 MDMin: 11 10:21:56 -2772.684644 0.4437 MDMin: 12 10:21:57 -2772.685198 0.4312 MDMin: 13 10:21:57 -2772.686207 0.4034 MDMin: 14 10:21:58 -2772.687230 0.6602 MDMin: 15 10:21:59 -2772.687710 0.4694 MDMin: 16 10:21:59 -2772.688010 0.3124 MDMin: 17 10:22:00 -2772.688672 0.3233 MDMin: 18 10:22:01 -2772.689547 0.4486 MDMin: 19 10:22:02 -2772.690053 0.7502 MDMin: 20 10:22:02 -2772.690227 0.3444 MDMin: 21 10:22:03 -2772.690686 0.3450 MDMin: 22 10:22:03 -2772.691369 0.3313 MDMin: 23 10:22:04 -2772.692092 0.6025 MDMin: 24 10:22:05 -2772.692301 0.5541 MDMin: 25 10:22:06 -2772.692397 0.2626 MDMin: 26 10:22:06 -2772.692707 0.2975 MDMin: 27 10:22:07 -2772.693023 0.3147 MDMin: 28 10:22:07 -2772.693225 0.4346 MDMin: 29 10:22:08 -2772.693321 0.2961 MDMin: 30 10:22:08 -2772.693498 0.2582 MDMin: 31 10:22:09 -2772.693744 0.2854 MDMin: 32 10:22:09 -2772.693897 0.3797 MDMin: 33 10:22:10 -2772.693960 0.1617 MDMin: 34 10:22:10 -2772.694126 0.1308 MDMin: 35 10:22:11 -2772.694368 0.1707 MDMin: 36 10:22:11 -2772.694638 1.1274 MDMin: 37 10:22:12 -2772.694704 1.6874 MDMin: 38 10:22:13 -2772.694742 0.7834 MDMin: 39 10:22:13 -2772.694779 0.3895 MDMin: 40 10:22:14 -2772.694815 0.1918 MDMin: 41 10:22:14 -2772.694884 0.3664 MDMin: 42 10:22:15 -2772.694949 0.7047 MDMin: 43 10:22:16 -2772.694991 0.6610 MDMin: 44 10:22:16 -2772.695023 0.3219 MDMin: 45 10:22:17 -2772.695054 0.1606 MDMin: 46 10:22:17 -2772.695113 0.3104 MDMin: 47 10:22:18 -2772.695169 0.5847 MDMin: 48 10:22:19 -2772.695205 0.5385 MDMin: 49 10:22:20 -2772.695233 0.2703 MDMin: 50 10:22:21 -2772.695259 0.1344 MDMin: 51 10:22:22 -2772.695310 0.2579 MDMin: 52 10:22:23 -2772.695359 0.4946 MDMin: 53 10:22:23 -2772.695390 0.4653 MDMin: 54 10:22:23 -2772.695414 0.2303 MDMin: 55 10:22:24 -2772.695437 0.1162 MDMin: 56 10:22:25 -2772.695481 0.2194 MDMin: 57 10:22:26 -2772.695522 0.4095 MDMin: 58 10:22:27 -2772.695549 0.3827 MDMin: 59 10:22:27 -2772.695570 0.1941 MDMin: 60 10:22:28 -2772.695590 0.0979 MDMin: 61 10:22:28 -2772.695628 0.1855 MDMin: 62 10:22:29 -2772.695664 0.3520 MDMin: 63 10:22:29 -2772.695688 0.3350 MDMin: 64 10:22:30 -2772.695706 0.1685 MDMin: 65 10:22:31 -2772.695723 0.0861 MDMin: 66 10:22:32 -2772.695756 0.1608 MDMin: 67 10:22:32 -2772.695788 0.2993 MDMin: 68 10:22:33 -2772.695808 0.2848 MDMin: 69 10:22:34 -2772.695824 0.1461 MDMin: 70 10:22:34 -2772.695839 0.0748 MDMin: 71 10:22:35 -2772.695868 0.1398 MDMin: 72 10:22:36 -2772.695895 0.2637 MDMin: 73 10:22:36 -2772.695913 0.2548 MDMin: 74 10:22:37 -2772.695927 0.1300 MDMin: 75 10:22:38 -2772.695940 0.0672 MDMin: 76 10:22:38 -2772.695965 0.1244 MDMin: 77 10:22:39 -2772.695989 0.2309 MDMin: 78 10:22:40 -2772.696005 0.2232 MDMin: 79 10:22:41 -2772.696017 0.1157 MDMin: 80 10:22:42 -2772.696028 0.0599 MDMin: 81 10:22:43 -2772.696050 0.1108 MDMin: 82 10:22:43 -2772.696071 0.2078 MDMin: 83 10:22:44 -2772.696085 0.2034 MDMin: 84 10:22:44 -2772.696095 0.1049 MDMin: 85 10:22:45 -2772.696106 0.0548 MDMin: 86 10:22:45 -2772.696124 0.1006 MDMin: 87 10:22:46 -2772.696143 0.1862 MDMin: 88 10:22:47 -2772.696155 0.1822 MDMin: 89 10:22:47 -2772.696164 0.0953 MDMin: 90 10:22:48 -2772.696173 0.0498 MDMin: 91 10:22:49 -2772.696190 0.0913 MDMin: 92 10:22:50 -2772.696206 0.1705 MDMin: 93 10:22:50 -2772.696217 0.1686 MDMin: 94 10:22:51 -2772.696225 0.0877 MDMin: 95 10:22:51 -2772.696233 0.0462 MDMin: 96 10:22:52 -2772.696247 0.0842 MDMin: 97 10:22:52 -2772.696261 0.1556 MDMin: 98 10:22:53 -2772.696271 0.1538 MDMin: 99 10:22:54 -2772.696278 0.0810 MDMin: 100 10:22:55 -2772.696285 0.0426 MDMin: 101 10:22:55 -2772.696298 0.0777 MDMin: 102 10:22:56 -2772.696310 0.1446 MDMin: 103 10:22:57 -2772.696318 0.1442 MDMin: 104 10:22:58 -2772.696325 0.0755 MDMin: 105 10:22:59 -2772.696331 0.0400 MDMin: 106 10:22:59 -2772.696342 0.0726 MDMin: 107 10:23:01 -2772.696353 0.1340 MDMin: 108 10:23:01 -2772.696360 0.1335 MDMin: 109 10:23:01 -2772.696366 0.0706 MDMin: 110 10:23:02 -2772.696371 0.0373 MDMin: 111 10:23:03 -2772.696381 0.0679 MDMin: 112 10:23:03 -2772.696391 0.1261 MDMin: 113 10:23:03 -2772.696397 0.1265 MDMin: 114 10:23:04 -2772.696402 0.0666 MDMin: 115 10:23:04 -2772.696407 0.0354 MDMin: 116 10:23:05 -2772.696416 0.0641 MDMin: 117 10:23:05 -2772.696424 0.1183 MDMin: 118 10:23:06 -2772.696430 0.1185 MDMin: 119 10:23:06 -2772.696434 0.0629 MDMin: 120 10:23:07 -2772.696438 0.0333 MDMin: 121 10:23:07 -2772.696446 0.0605 MDMin: 122 10:23:07 -2772.696454 0.1124 MDMin: 123 10:23:07 -2772.696459 0.1133 MDMin: 124 10:23:08 -2772.696463 0.0598 MDMin: 125 10:23:08 -2772.696466 0.0318 MDMin: 126 10:23:08 -2772.696473 0.0577 MDMin: 127 10:23:09 -2772.696480 0.1064 MDMin: 128 10:23:09 -2772.696484 0.1071 MDMin: 129 10:23:09 -2772.696488 0.0570 MDMin: 130 10:23:10 -2772.696491 0.0302 MDMin: 131 10:23:11 -2772.696497 0.0549 MDMin: 132 10:23:12 -2772.696503 0.1019 MDMin: 133 10:23:13 -2772.696507 0.1031 MDMin: 134 10:23:14 -2772.696510 0.0545 MDMin: 135 10:23:14 -2772.696513 0.0290 MDMin: 136 10:23:15 -2772.696518 0.0527 MDMin: 137 10:23:15 -2772.696523 0.0972 MDMin: 138 10:23:15 -2772.696527 0.0981 MDMin: 139 10:23:15 -2772.696529 0.0522 MDMin: 140 10:23:16 -2772.696532 0.0277 MDMin: 141 10:23:17 -2772.696537 0.0504 MDMin: 142 10:23:18 -2772.696541 0.0936 MDMin: 143 10:23:18 -2772.696544 0.0949 MDMin: 144 10:23:19 -2772.696547 0.0502 MDMin: 145 10:23:20 -2772.696549 0.0267 MDMin: 146 10:23:20 -2772.696553 0.0486 MDMin: 147 10:23:21 -2772.696557 0.0898 MDMin: 148 10:23:22 -2772.696560 0.0908 MDMin: 149 10:23:23 -2772.696562 0.0483 MDMin: 150 10:23:23 -2772.696564 0.0256 MDMin: 151 10:23:24 -2772.696568 0.0467 MDMin: 152 10:23:24 -2772.696571 0.0870 MDMin: 153 10:23:25 -2772.696574 0.0883 MDMin: 154 10:23:25 -2772.696576 0.0467 MDMin: 155 10:23:25 -2772.696578 0.0248 MDMin: 156 10:23:25 -2772.696581 0.0453 MDMin: 157 10:23:25 -2772.696584 0.0839 MDMin: 158 10:23:26 -2772.696586 0.0849 MDMin: 159 10:23:26 -2772.696588 0.0451 MDMin: 160 10:23:26 -2772.696589 0.0239 MDMin: 161 10:23:26 -2772.696592 0.0437 MDMin: 162 10:23:26 -2772.696595 0.0815 MDMin: 163 10:23:27 -2772.696597 0.0828 MDMin: 164 10:23:27 -2772.696599 0.0437 MDMin: 165 10:23:27 -2772.696600 0.0232 MDMin: 166 10:23:28 -2772.696603 0.0425 MDMin: 167 10:23:28 -2772.696605 0.0789 MDMin: 168 10:23:28 -2772.696607 0.0799 MDMin: 169 10:23:28 -2772.696608 0.0424 MDMin: 170 10:23:29 -2772.696609 0.0224 MDMin: 171 10:23:29 -2772.696612 0.0411 MDMin: 172 10:23:29 -2772.696614 0.0770 MDMin: 173 10:23:30 -2772.696616 0.0782 MDMin: 174 10:23:30 -2772.696617 0.0412 MDMin: 175 10:23:31 -2772.696618 0.0218 MDMin: 176 10:23:31 -2772.696620 0.0401 MDMin: 177 10:23:32 -2772.696622 0.0749 MDMin: 178 10:23:32 -2772.696623 0.0757 MDMin: 179 10:23:32 -2772.696624 0.0401 MDMin: 180 10:23:33 -2772.696625 0.0211 MDMin: 181 10:23:33 -2772.696627 0.0390 MDMin: 182 10:23:34 -2772.696629 0.0733 MDMin: 183 10:23:34 -2772.696630 0.0744 MDMin: 184 10:23:35 -2772.696631 0.0391 MDMin: 185 10:23:36 -2772.696632 0.0206 MDMin: 186 10:23:36 -2772.696634 0.0382 MDMin: 187 10:23:37 -2772.696635 0.0714 MDMin: 188 10:23:38 -2772.696636 0.0722 MDMin: 189 10:23:38 -2772.696637 0.0381 MDMin: 190 10:23:39 -2772.696638 0.0200 MDMin: 191 10:23:39 -2772.696639 0.0372 MDMin: 192 10:23:40 -2772.696641 0.0702 MDMin: 193 10:23:40 -2772.696642 0.0712 MDMin: 194 10:23:40 -2772.696642 0.0372 MDMin: 195 10:23:40 -2772.696643 0.0196 MDMin: 196 10:23:41 -2772.696644 0.0365 MDMin: 197 10:23:41 -2772.696646 0.0686 MDMin: 198 10:23:42 -2772.696646 0.0693 MDMin: 199 10:23:42 -2772.696647 0.0364 MDMin: 200 10:23:42 -2772.696648 0.0190 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2772.159850 Iterations: 17 Function evaluations: 34 Formation Energy: 3.4371332078344494 Migration Energy: 7.704387049891466 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:23:44 -5430.675811 5.3208 MDMin: 1 10:23:44 -5430.680784 4.1515 MDMin: 2 10:23:45 -5430.692183 3.9296 MDMin: 3 10:23:46 -5430.695134 6.3205 MDMin: 4 10:23:46 -5430.698365 4.7858 MDMin: 5 10:23:47 -5430.699746 0.8290 MDMin: 6 10:23:47 -5430.702903 0.9975 MDMin: 7 10:23:48 -5430.704737 1.1565 MDMin: 8 10:23:48 -5430.705408 0.5498 MDMin: 9 10:23:48 -5430.707346 0.5075 MDMin: 10 10:23:49 -5430.709356 0.6096 MDMin: 11 10:23:50 -5430.710247 0.6775 MDMin: 12 10:23:51 -5430.710698 0.4345 MDMin: 13 10:23:51 -5430.711732 0.4024 MDMin: 14 10:23:52 -5430.713017 0.5369 MDMin: 15 10:23:53 -5430.713722 0.8558 MDMin: 16 10:23:54 -5430.713962 0.3384 MDMin: 17 10:23:54 -5430.714636 0.3486 MDMin: 18 10:23:54 -5430.715614 0.3530 MDMin: 19 10:23:55 -5430.716552 0.5652 MDMin: 20 10:23:55 -5430.716793 0.3399 MDMin: 21 10:23:55 -5430.716923 0.3379 MDMin: 22 10:23:56 -5430.717317 0.3257 MDMin: 23 10:23:56 -5430.717870 0.2922 MDMin: 24 10:23:56 -5430.718259 0.5142 MDMin: 25 10:23:56 -5430.718365 0.2552 MDMin: 26 10:23:57 -5430.718633 0.3181 MDMin: 27 10:23:57 -5430.718987 0.2740 MDMin: 28 10:23:57 -5430.719311 0.6683 MDMin: 29 10:23:58 -5430.719399 0.2111 MDMin: 30 10:23:58 -5430.719472 0.1987 MDMin: 31 10:23:58 -5430.719661 0.1680 MDMin: 32 10:23:59 -5430.719953 0.1409 MDMin: 33 10:23:59 -5430.720239 0.3973 MDMin: 34 10:24:00 -5430.720334 0.7339 MDMin: 35 10:24:00 -5430.720376 0.3605 MDMin: 36 10:24:01 -5430.720434 0.4098 MDMin: 37 10:24:01 -5430.720500 0.6197 MDMin: 38 10:24:01 -5430.720552 0.6621 MDMin: 39 10:24:01 -5430.720593 0.4258 MDMin: 40 10:24:01 -5430.720631 0.2573 MDMin: 41 10:24:01 -5430.720689 0.3779 MDMin: 42 10:24:02 -5430.720747 0.5902 MDMin: 43 10:24:02 -5430.720790 0.5569 MDMin: 44 10:24:02 -5430.720822 0.2907 MDMin: 45 10:24:03 -5430.720858 0.2081 MDMin: 46 10:24:03 -5430.720914 0.3616 MDMin: 47 10:24:04 -5430.720963 0.5460 MDMin: 48 10:24:04 -5430.720998 0.4598 MDMin: 49 10:24:04 -5430.721026 0.2330 MDMin: 50 10:24:05 -5430.721058 0.1848 MDMin: 51 10:24:05 -5430.721107 0.3257 MDMin: 52 10:24:06 -5430.721148 0.4646 MDMin: 53 10:24:06 -5430.721178 0.3685 MDMin: 54 10:24:07 -5430.721202 0.1893 MDMin: 55 10:24:07 -5430.721233 0.1742 MDMin: 56 10:24:08 -5430.721274 0.2972 MDMin: 57 10:24:08 -5430.721308 0.3876 MDMin: 58 10:24:09 -5430.721334 0.2905 MDMin: 59 10:24:09 -5430.721355 0.1486 MDMin: 60 10:24:10 -5430.721384 0.1650 MDMin: 61 10:24:10 -5430.721420 0.2820 MDMin: 62 10:24:10 -5430.721449 0.3317 MDMin: 63 10:24:10 -5430.721470 0.2203 MDMin: 64 10:24:11 -5430.721488 0.1139 MDMin: 65 10:24:11 -5430.721517 0.1599 MDMin: 66 10:24:12 -5430.721549 0.2755 MDMin: 67 10:24:12 -5430.721573 0.2889 MDMin: 68 10:24:13 -5430.721590 0.1629 MDMin: 69 10:24:13 -5430.721607 0.0873 MDMin: 70 10:24:13 -5430.721636 0.1515 MDMin: 71 10:24:14 -5430.721664 0.2708 MDMin: 72 10:24:14 -5430.721684 0.2626 MDMin: 73 10:24:14 -5430.721699 0.1351 MDMin: 74 10:24:15 -5430.721713 0.0703 MDMin: 75 10:24:16 -5430.721740 0.1338 MDMin: 76 10:24:16 -5430.721766 0.2509 MDMin: 77 10:24:17 -5430.721783 0.2416 MDMin: 78 10:24:17 -5430.721796 0.1254 MDMin: 79 10:24:18 -5430.721809 0.0652 MDMin: 80 10:24:18 -5430.721832 0.1184 MDMin: 81 10:24:18 -5430.721855 0.2197 MDMin: 82 10:24:19 -5430.721870 0.2154 MDMin: 83 10:24:19 -5430.721881 0.1113 MDMin: 84 10:24:19 -5430.721892 0.0581 MDMin: 85 10:24:20 -5430.721913 0.1074 MDMin: 86 10:24:20 -5430.721933 0.1996 MDMin: 87 10:24:21 -5430.721946 0.1950 MDMin: 88 10:24:21 -5430.721956 0.1014 MDMin: 89 10:24:21 -5430.721966 0.0529 MDMin: 90 10:24:22 -5430.721984 0.0974 MDMin: 91 10:24:22 -5430.722001 0.1819 MDMin: 92 10:24:23 -5430.722013 0.1791 MDMin: 93 10:24:23 -5430.722022 0.0928 MDMin: 94 10:24:23 -5430.722031 0.0485 MDMin: 95 10:24:23 -5430.722046 0.0895 MDMin: 96 10:24:24 -5430.722062 0.1668 MDMin: 97 10:24:24 -5430.722072 0.1641 MDMin: 98 10:24:24 -5430.722080 0.0855 MDMin: 99 10:24:25 -5430.722088 0.0446 MDMin: 100 10:24:25 -5430.722102 0.0825 MDMin: 101 10:24:25 -5430.722116 0.1548 MDMin: 102 10:24:25 -5430.722125 0.1532 MDMin: 103 10:24:26 -5430.722132 0.0794 MDMin: 104 10:24:26 -5430.722138 0.0415 MDMin: 105 10:24:26 -5430.722151 0.0769 MDMin: 106 10:24:27 -5430.722163 0.1439 MDMin: 107 10:24:27 -5430.722171 0.1423 MDMin: 108 10:24:27 -5430.722177 0.0741 MDMin: 109 10:24:27 -5430.722183 0.0386 MDMin: 110 10:24:27 -5430.722194 0.0718 MDMin: 111 10:24:27 -5430.722205 0.1353 MDMin: 112 10:24:28 -5430.722212 0.1344 MDMin: 113 10:24:28 -5430.722218 0.0696 MDMin: 114 10:24:28 -5430.722223 0.0364 MDMin: 115 10:24:28 -5430.722233 0.0677 MDMin: 116 10:24:28 -5430.722242 0.1272 MDMin: 117 10:24:28 -5430.722249 0.1262 MDMin: 118 10:24:28 -5430.722254 0.0657 MDMin: 119 10:24:28 -5430.722258 0.0342 MDMin: 120 10:24:29 -5430.722267 0.0639 MDMin: 121 10:24:29 -5430.722276 0.1209 MDMin: 122 10:24:29 -5430.722281 0.1204 MDMin: 123 10:24:29 -5430.722286 0.0623 MDMin: 124 10:24:29 -5430.722290 0.0324 MDMin: 125 10:24:29 -5430.722298 0.0607 MDMin: 126 10:24:29 -5430.722305 0.1147 MDMin: 127 10:24:29 -5430.722310 0.1140 MDMin: 128 10:24:29 -5430.722314 0.0592 MDMin: 129 10:24:30 -5430.722318 0.0307 MDMin: 130 10:24:30 -5430.722325 0.0577 MDMin: 131 10:24:30 -5430.722331 0.1098 MDMin: 132 10:24:30 -5430.722336 0.1095 MDMin: 133 10:24:30 -5430.722339 0.0565 MDMin: 134 10:24:30 -5430.722343 0.0293 MDMin: 135 10:24:30 -5430.722349 0.0553 MDMin: 136 10:24:31 -5430.722355 0.1049 MDMin: 137 10:24:31 -5430.722359 0.1044 MDMin: 138 10:24:31 -5430.722362 0.0540 MDMin: 139 10:24:31 -5430.722365 0.0279 MDMin: 140 10:24:31 -5430.722370 0.0528 MDMin: 141 10:24:31 -5430.722376 0.1010 MDMin: 142 10:24:31 -5430.722379 0.1007 MDMin: 143 10:24:31 -5430.722382 0.0518 MDMin: 144 10:24:31 -5430.722384 0.0267 MDMin: 145 10:24:31 -5430.722389 0.0508 MDMin: 146 10:24:32 -5430.722394 0.0970 MDMin: 147 10:24:32 -5430.722397 0.0965 MDMin: 148 10:24:32 -5430.722400 0.0497 MDMin: 149 10:24:32 -5430.722402 0.0256 MDMin: 150 10:24:32 -5430.722407 0.0488 MDMin: 151 10:24:32 -5430.722411 0.0938 MDMin: 152 10:24:32 -5430.722414 0.0935 MDMin: 153 10:24:32 -5430.722416 0.0479 MDMin: 154 10:24:33 -5430.722418 0.0246 MDMin: 155 10:24:33 -5430.722422 0.0471 MDMin: 156 10:24:33 -5430.722426 0.0905 MDMin: 157 10:24:33 -5430.722428 0.0899 MDMin: 158 10:24:33 -5430.722430 0.0461 MDMin: 159 10:24:34 -5430.722432 0.0236 MDMin: 160 10:24:34 -5430.722436 0.0454 MDMin: 161 10:24:34 -5430.722439 0.0878 MDMin: 162 10:24:34 -5430.722441 0.0875 MDMin: 163 10:24:34 -5430.722443 0.0446 MDMin: 164 10:24:35 -5430.722445 0.0228 MDMin: 165 10:24:35 -5430.722448 0.0440 MDMin: 166 10:24:35 -5430.722451 0.0850 MDMin: 167 10:24:35 -5430.722453 0.0844 MDMin: 168 10:24:36 -5430.722455 0.0431 MDMin: 169 10:24:36 -5430.722456 0.0219 MDMin: 170 10:24:36 -5430.722459 0.0425 MDMin: 171 10:24:36 -5430.722462 0.0827 MDMin: 172 10:24:36 -5430.722464 0.0823 MDMin: 173 10:24:37 -5430.722465 0.0417 MDMin: 174 10:24:37 -5430.722466 0.0212 MDMin: 175 10:24:37 -5430.722469 0.0413 MDMin: 176 10:24:37 -5430.722471 0.0803 MDMin: 177 10:24:37 -5430.722473 0.0797 MDMin: 178 10:24:38 -5430.722474 0.0405 MDMin: 179 10:24:38 -5430.722475 0.0205 MDMin: 180 10:24:38 -5430.722478 0.0400 MDMin: 181 10:24:38 -5430.722480 0.0784 MDMin: 182 10:24:38 -5430.722481 0.0779 MDMin: 183 10:24:39 -5430.722483 0.0393 MDMin: 184 10:24:39 -5430.722484 0.0199 MDMin: 185 10:24:39 -5430.722486 0.0390 MDMin: 186 10:24:39 -5430.722488 0.0764 MDMin: 187 10:24:40 -5430.722489 0.0757 MDMin: 188 10:24:40 -5430.722490 0.0382 MDMin: 189 10:24:40 -5430.722491 0.0192 MDMin: 190 10:24:40 -5430.722493 0.0379 MDMin: 191 10:24:41 -5430.722495 0.0748 MDMin: 192 10:24:41 -5430.722496 0.0742 MDMin: 193 10:24:41 -5430.722497 0.0372 MDMin: 194 10:24:41 -5430.722498 0.0187 MDMin: 195 10:24:41 -5430.722499 0.0370 MDMin: 196 10:24:42 -5430.722501 0.0730 MDMin: 197 10:24:42 -5430.722502 0.0722 MDMin: 198 10:24:42 -5430.722503 0.0362 MDMin: 199 10:24:42 -5430.722504 0.0181 MDMin: 200 10:24:42 -5430.722505 0.0360 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5430.200965 Iterations: 18 Function evaluations: 36 Formation Energy: 3.43701896809398 Migration Energy: 7.68896157895324 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 7.6141209147808695, 3.4375693924823736] [4, 7.704387049891466, 3.4371332078344494] [5, 7.68896157895324, 3.43701896809398] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [7.6141209147808695, 7.704387049891466] Fitting Results: (array([ 7.77025693, -4.21567247]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [7.704387049891466, 7.68896157895324] Fitting Results: (array([7.67277748, 2.02301258]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [7.6141209147808695, 7.704387049891466, 7.68896157895324] Fitting Results: (array([ 7.72846557, -2.93308944]), array([0.00076299]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.4375693924823736, 3.4371332078344494] Fitting Results: (array([3.43681491, 0.020371 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.4371332078344494, 3.43701896809398] Fitting Results: (array([3.43689911, 0.01498226]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.4375693924823736, 3.4371332078344494, 3.43701896809398] Fitting Results: (array([3.43685101, 0.01926316]), array([5.69254223e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.672777478296736, 0.0556880962399946] Vacancy Formation Energy: [3.4368991100056165, 4.810127754151239e-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" 7.672777478296736 "source-unit" "eV" "source-std-uncert-value" 0.0556880962399946 } "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" [ "diamond" ] } "host-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 3.4368991100056165 "source-unit" "eV" "source-std-uncert-value" 4.810127754151239e-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" [ "diamond" ] } "host-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "host-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" -43.57418975070261 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.363049507141113 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.363049507141113 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } ]