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: Mo MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002 bcc [3.146558970212937] 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 16:49:51 -1690.368900 2.5082 MDMin: 1 16:49:52 -1690.928627 0.8335 MDMin: 2 16:49:53 -1691.134304 0.5279 MDMin: 3 16:49:54 -1691.177049 0.2416 MDMin: 4 16:49:55 -1691.197201 0.2665 MDMin: 5 16:49:56 -1691.206557 0.1662 MDMin: 6 16:49:56 -1691.211884 0.1034 MDMin: 7 16:49:58 -1691.214857 0.0852 MDMin: 8 16:49:59 -1691.216675 0.1090 MDMin: 9 16:49:59 -1691.217534 0.2210 MDMin: 10 16:50:00 -1691.217895 0.0978 MDMin: 11 16:50:01 -1691.218151 0.0423 MDMin: 12 16:50:03 -1691.218472 0.0371 MDMin: 13 16:50:04 -1691.218836 0.0472 MDMin: 14 16:50:05 -1691.219066 0.0497 MDMin: 15 16:50:06 -1691.219210 0.0263 MDMin: 16 16:50:07 -1691.219344 0.0259 MDMin: 17 16:50:07 -1691.219560 0.0252 MDMin: 18 16:50:08 -1691.219729 0.0364 MDMin: 19 16:50:09 -1691.219819 0.0265 MDMin: 20 16:50:10 -1691.219884 0.0241 MDMin: 21 16:50:11 -1691.219989 0.0238 MDMin: 22 16:50:13 -1691.220102 0.0271 MDMin: 23 16:50:14 -1691.220162 0.0260 MDMin: 24 16:50:15 -1691.220198 0.0235 MDMin: 25 16:50:16 -1691.220250 0.0235 MDMin: 26 16:50:17 -1691.220318 0.0236 MDMin: 27 16:50:18 -1691.220358 0.0239 MDMin: 28 16:50:19 -1691.220381 0.0241 MDMin: 29 16:50:20 -1691.220405 0.0243 MDMin: 30 16:50:20 -1691.220446 0.0250 MDMin: 31 16:50:21 -1691.220476 0.0257 MDMin: 32 16:50:22 -1691.220492 0.0262 MDMin: 33 16:50:23 -1691.220503 0.0267 MDMin: 34 16:50:23 -1691.220526 0.0278 MDMin: 35 16:50:24 -1691.220549 0.0294 MDMin: 36 16:50:25 -1691.220561 0.0305 MDMin: 37 16:50:26 -1691.220567 0.0312 MDMin: 38 16:50:27 -1691.220578 0.0327 MDMin: 39 16:50:28 -1691.220591 0.0350 MDMin: 40 16:50:29 -1691.220600 0.0369 MDMin: 41 16:50:30 -1691.220605 0.0382 MDMin: 42 16:50:31 -1691.220609 0.0397 MDMin: 43 16:50:34 -1691.220617 0.0426 MDMin: 44 16:50:34 -1691.220624 0.0456 MDMin: 45 16:50:36 -1691.220628 0.0478 MDMin: 46 16:50:37 -1691.220630 0.0495 MDMin: 47 16:50:38 -1691.220635 0.0526 MDMin: 48 16:50:39 -1691.220640 0.0566 MDMin: 49 16:50:41 -1691.220643 0.0595 MDMin: 50 16:50:42 -1691.220645 0.0636 MDMin: 51 16:50:42 -1691.220648 0.0693 MDMin: 52 16:50:43 -1691.220651 0.0780 MDMin: 53 16:50:44 -1691.220654 0.0860 MDMin: 54 16:50:45 -1691.220655 0.0925 MDMin: 55 16:50:47 -1691.220657 0.0997 MDMin: 56 16:50:48 -1691.220659 0.1107 MDMin: 57 16:50:50 -1691.220662 0.1227 MDMin: 58 16:50:51 -1691.220663 0.1326 MDMin: 59 16:50:52 -1691.220665 0.1421 MDMin: 60 16:50:53 -1691.220667 0.1553 MDMin: 61 16:50:54 -1691.220668 0.1710 MDMin: 62 16:50:56 -1691.220670 0.1846 MDMin: 63 16:50:58 -1691.220671 0.1965 MDMin: 64 16:50:59 -1691.220673 0.2106 MDMin: 65 16:51:00 -1691.220674 0.2274 MDMin: 66 16:51:02 -1691.220676 0.2420 MDMin: 67 16:51:04 -1691.220677 0.2535 MDMin: 68 16:51:06 -1691.220678 0.2647 MDMin: 69 16:51:07 -1691.220680 0.2738 MDMin: 70 16:51:08 -1691.220681 0.2782 MDMin: 71 16:51:10 -1691.220682 0.2795 MDMin: 72 16:51:10 -1691.220683 0.2787 MDMin: 73 16:51:11 -1691.220685 0.2751 MDMin: 74 16:51:12 -1691.220686 0.2685 MDMin: 75 16:51:14 -1691.220687 0.2612 MDMin: 76 16:51:15 -1691.220688 0.2533 MDMin: 77 16:51:15 -1691.220689 0.2422 MDMin: 78 16:51:17 -1691.220691 0.2292 MDMin: 79 16:51:18 -1691.220692 0.2181 MDMin: 80 16:51:19 -1691.220693 0.2082 MDMin: 81 16:51:20 -1691.220694 0.1960 MDMin: 82 16:51:21 -1691.220695 0.1826 MDMin: 83 16:51:22 -1691.220696 0.1721 MDMin: 84 16:51:23 -1691.220697 0.1637 MDMin: 85 16:51:24 -1691.220698 0.1538 MDMin: 86 16:51:24 -1691.220700 0.1427 MDMin: 87 16:51:25 -1691.220701 0.1343 MDMin: 88 16:51:27 -1691.220702 0.1280 MDMin: 89 16:51:28 -1691.220703 0.1207 MDMin: 90 16:51:29 -1691.220704 0.1123 MDMin: 91 16:51:31 -1691.220705 0.1058 MDMin: 92 16:51:32 -1691.220706 0.1012 MDMin: 93 16:51:34 -1691.220707 0.0961 MDMin: 94 16:51:35 -1691.220709 0.0897 MDMin: 95 16:51:36 -1691.220710 0.0846 MDMin: 96 16:51:37 -1691.220711 0.0811 MDMin: 97 16:51:38 -1691.220712 0.0775 MDMin: 98 16:51:39 -1691.220713 0.0726 MDMin: 99 16:51:40 -1691.220714 0.0685 MDMin: 100 16:51:41 -1691.220715 0.0658 MDMin: 101 16:51:42 -1691.220716 0.0633 MDMin: 102 16:51:43 -1691.220717 0.0594 MDMin: 103 16:51:45 -1691.220719 0.0558 MDMin: 104 16:51:47 -1691.220720 0.0536 MDMin: 105 16:51:47 -1691.220720 0.0519 MDMin: 106 16:51:50 -1691.220722 0.0487 MDMin: 107 16:51:51 -1691.220723 0.0453 MDMin: 108 16:51:53 -1691.220724 0.0434 MDMin: 109 16:51:55 -1691.220725 0.0422 MDMin: 110 16:51:57 -1691.220726 0.0398 MDMin: 111 16:51:58 -1691.220728 0.0368 MDMin: 112 16:52:00 -1691.220729 0.0351 MDMin: 113 16:52:01 -1691.220730 0.0342 MDMin: 114 16:52:02 -1691.220731 0.0325 MDMin: 115 16:52:03 -1691.220733 0.0301 MDMin: 116 16:52:05 -1691.220734 0.0287 MDMin: 117 16:52:07 -1691.220734 0.0278 MDMin: 118 16:52:08 -1691.220735 0.0268 MDMin: 119 16:52:10 -1691.220737 0.0256 MDMin: 120 16:52:11 -1691.220738 0.0255 MDMin: 121 16:52:12 -1691.220739 0.0254 MDMin: 122 16:52:12 -1691.220740 0.0253 MDMin: 123 16:52:13 -1691.220741 0.0252 MDMin: 124 16:52:14 -1691.220743 0.0250 MDMin: 125 16:52:14 -1691.220744 0.0249 MDMin: 126 16:52:15 -1691.220744 0.0248 MDMin: 127 16:52:16 -1691.220745 0.0247 MDMin: 128 16:52:17 -1691.220747 0.0245 MDMin: 129 16:52:18 -1691.220748 0.0244 MDMin: 130 16:52:20 -1691.220749 0.0243 MDMin: 131 16:52:21 -1691.220750 0.0242 MDMin: 132 16:52:22 -1691.220751 0.0241 MDMin: 133 16:52:24 -1691.220752 0.0239 MDMin: 134 16:52:26 -1691.220753 0.0238 MDMin: 135 16:52:27 -1691.220754 0.0238 MDMin: 136 16:52:29 -1691.220755 0.0236 MDMin: 137 16:52:30 -1691.220756 0.0234 MDMin: 138 16:52:31 -1691.220757 0.0233 MDMin: 139 16:52:33 -1691.220758 0.0233 MDMin: 140 16:52:33 -1691.220759 0.0232 MDMin: 141 16:52:34 -1691.220760 0.0230 MDMin: 142 16:52:35 -1691.220761 0.0229 MDMin: 143 16:52:36 -1691.220762 0.0228 MDMin: 144 16:52:37 -1691.220763 0.0227 MDMin: 145 16:52:37 -1691.220764 0.0226 MDMin: 146 16:52:37 -1691.220765 0.0225 MDMin: 147 16:52:38 -1691.220766 0.0224 MDMin: 148 16:52:39 -1691.220766 0.0223 MDMin: 149 16:52:41 -1691.220767 0.0222 MDMin: 150 16:52:42 -1691.220769 0.0221 MDMin: 151 16:52:44 -1691.220769 0.0220 MDMin: 152 16:52:45 -1691.220770 0.0219 MDMin: 153 16:52:47 -1691.220771 0.0218 MDMin: 154 16:52:48 -1691.220772 0.0217 MDMin: 155 16:52:48 -1691.220773 0.0216 MDMin: 156 16:52:49 -1691.220773 0.0215 MDMin: 157 16:52:50 -1691.220774 0.0214 MDMin: 158 16:52:51 -1691.220775 0.0213 MDMin: 159 16:52:52 -1691.220776 0.0212 MDMin: 160 16:52:53 -1691.220777 0.0212 MDMin: 161 16:52:54 -1691.220777 0.0211 MDMin: 162 16:52:55 -1691.220778 0.0210 MDMin: 163 16:52:57 -1691.220779 0.0209 MDMin: 164 16:52:59 -1691.220780 0.0208 MDMin: 165 16:53:01 -1691.220780 0.0207 MDMin: 166 16:53:02 -1691.220781 0.0206 MDMin: 167 16:53:04 -1691.220782 0.0205 MDMin: 168 16:53:04 -1691.220783 0.0204 MDMin: 169 16:53:06 -1691.220783 0.0204 MDMin: 170 16:53:07 -1691.220784 0.0203 MDMin: 171 16:53:08 -1691.220785 0.0202 MDMin: 172 16:53:09 -1691.220785 0.0201 MDMin: 173 16:53:11 -1691.220786 0.0201 MDMin: 174 16:53:12 -1691.220786 0.0200 MDMin: 175 16:53:13 -1691.220787 0.0199 MDMin: 176 16:53:15 -1691.220788 0.0198 MDMin: 177 16:53:16 -1691.220788 0.0198 MDMin: 178 16:53:18 -1691.220789 0.0197 MDMin: 179 16:53:19 -1691.220786 0.0676 MDMin: 180 16:53:21 -1691.220705 0.0631 MDMin: 181 16:53:23 -1691.220553 0.0569 MDMin: 182 16:53:24 -1691.220455 0.0549 MDMin: 183 16:53:25 -1691.220412 0.0542 MDMin: 184 16:53:26 -1691.220375 0.0536 MDMin: 185 16:53:28 -1691.220288 0.0523 MDMin: 186 16:53:30 -1691.220182 0.0508 MDMin: 187 16:53:32 -1691.220130 0.0501 MDMin: 188 16:53:34 -1691.220099 0.0498 MDMin: 189 16:53:36 -1691.220047 0.0491 MDMin: 190 16:53:37 -1691.219970 0.0479 MDMin: 191 16:53:39 -1691.219919 0.0471 MDMin: 192 16:53:40 -1691.219889 0.0466 MDMin: 193 16:53:41 -1691.219859 0.0479 MDMin: 194 16:53:42 -1691.219804 0.0514 MDMin: 195 16:53:44 -1691.219752 0.0551 MDMin: 196 16:53:44 -1691.219723 0.0573 MDMin: 197 16:53:45 -1691.219702 0.0590 MDMin: 198 16:53:47 -1691.219663 0.0623 MDMin: 199 16:53:48 -1691.219616 0.0665 MDMin: 200 16:53:48 -1691.219589 0.0691 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.218868 Iterations: 17 Function evaluations: 34 Formation Energy: 3.1093263671625664 Migration Energy: 1.3618062166331129 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:53:50 -2929.786013 2.5154 MDMin: 1 16:53:52 -2930.347966 0.8347 MDMin: 2 16:53:54 -2930.554641 0.5277 MDMin: 3 16:53:56 -2930.597305 0.2410 MDMin: 4 16:53:57 -2930.617616 0.2653 MDMin: 5 16:53:59 -2930.626758 0.1660 MDMin: 6 16:54:00 -2930.632024 0.1013 MDMin: 7 16:54:01 -2930.634816 0.0846 MDMin: 8 16:54:03 -2930.636503 0.1034 MDMin: 9 16:54:05 -2930.637295 0.2044 MDMin: 10 16:54:07 -2930.637636 0.0954 MDMin: 11 16:54:07 -2930.637883 0.0425 MDMin: 12 16:54:08 -2930.638217 0.0369 MDMin: 13 16:54:09 -2930.638587 0.0555 MDMin: 14 16:54:11 -2930.638814 0.0521 MDMin: 15 16:54:13 -2930.638957 0.0242 MDMin: 16 16:54:14 -2930.639112 0.0237 MDMin: 17 16:54:16 -2930.639342 0.0275 MDMin: 18 16:54:18 -2930.639511 0.0351 MDMin: 19 16:54:19 -2930.639609 0.0235 MDMin: 20 16:54:21 -2930.639684 0.0220 MDMin: 21 16:54:22 -2930.639831 0.0217 MDMin: 22 16:54:23 -2930.639976 0.0331 MDMin: 23 16:54:24 -2930.640047 0.0281 MDMin: 24 16:54:25 -2930.640093 0.0216 MDMin: 25 16:54:26 -2930.640161 0.0217 MDMin: 26 16:54:28 -2930.640254 0.0223 MDMin: 27 16:54:28 -2930.640312 0.0277 MDMin: 28 16:54:29 -2930.640345 0.0225 MDMin: 29 16:54:30 -2930.640380 0.0229 MDMin: 30 16:54:30 -2930.640441 0.0236 MDMin: 31 16:54:31 -2930.640491 0.0266 MDMin: 32 16:54:33 -2930.640518 0.0250 MDMin: 33 16:54:35 -2930.640537 0.0254 MDMin: 34 16:54:36 -2930.640574 0.0265 MDMin: 35 16:54:37 -2930.640616 0.0280 MDMin: 36 16:54:40 -2930.640637 0.0290 MDMin: 37 16:54:43 -2930.640650 0.0298 MDMin: 38 16:54:46 -2930.640670 0.0310 MDMin: 39 16:54:48 -2930.640698 0.0331 MDMin: 40 16:54:50 -2930.640715 0.0347 MDMin: 41 16:54:50 -2930.640725 0.0358 MDMin: 42 16:54:51 -2930.640736 0.0371 MDMin: 43 16:54:53 -2930.640753 0.0395 MDMin: 44 16:54:55 -2930.640768 0.0420 MDMin: 45 16:54:58 -2930.640777 0.0436 MDMin: 46 16:55:00 -2930.640783 0.0450 MDMin: 47 16:55:03 -2930.640794 0.0477 MDMin: 48 16:55:04 -2930.640807 0.0511 MDMin: 49 16:55:05 -2930.640814 0.0535 MDMin: 50 16:55:07 -2930.640819 0.0551 MDMin: 51 16:55:09 -2930.640825 0.0576 MDMin: 52 16:55:10 -2930.640834 0.0620 MDMin: 53 16:55:12 -2930.640840 0.0681 MDMin: 54 16:55:14 -2930.640844 0.0729 MDMin: 55 16:55:14 -2930.640848 0.0782 MDMin: 56 16:55:16 -2930.640854 0.0871 MDMin: 57 16:55:17 -2930.640859 0.0968 MDMin: 58 16:55:18 -2930.640863 0.1045 MDMin: 59 16:55:20 -2930.640865 0.1117 MDMin: 60 16:55:22 -2930.640869 0.1227 MDMin: 61 16:55:23 -2930.640874 0.1364 MDMin: 62 16:55:25 -2930.640877 0.1479 MDMin: 63 16:55:27 -2930.640879 0.1578 MDMin: 64 16:55:30 -2930.640882 0.1706 MDMin: 65 16:55:31 -2930.640885 0.1872 MDMin: 66 16:55:33 -2930.640888 0.2022 MDMin: 67 16:55:34 -2930.640890 0.2145 MDMin: 68 16:55:35 -2930.640892 0.2275 MDMin: 69 16:55:36 -2930.640895 0.2433 MDMin: 70 16:55:36 -2930.640897 0.2575 MDMin: 71 16:55:37 -2930.640899 0.2672 MDMin: 72 16:55:39 -2930.640900 0.2725 MDMin: 73 16:55:40 -2930.640902 0.2765 MDMin: 74 16:55:41 -2930.640905 0.2775 MDMin: 75 16:55:43 -2930.640906 0.2759 MDMin: 76 16:55:45 -2930.640908 0.2726 MDMin: 77 16:55:47 -2930.640909 0.2663 MDMin: 78 16:55:48 -2930.640911 0.2570 MDMin: 79 16:55:49 -2930.640913 0.2476 MDMin: 80 16:55:51 -2930.640914 0.2387 MDMin: 81 16:55:52 -2930.640916 0.2274 MDMin: 82 16:55:53 -2930.640917 0.2138 MDMin: 83 16:55:54 -2930.640919 0.2020 MDMin: 84 16:55:56 -2930.640920 0.1924 MDMin: 85 16:55:57 -2930.640921 0.1816 MDMin: 86 16:55:58 -2930.640923 0.1689 MDMin: 87 16:55:59 -2930.640924 0.1584 MDMin: 88 16:56:01 -2930.640925 0.1505 MDMin: 89 16:56:02 -2930.640927 0.1422 MDMin: 90 16:56:03 -2930.640928 0.1322 MDMin: 91 16:56:05 -2930.640929 0.1238 MDMin: 92 16:56:06 -2930.640930 0.1178 MDMin: 93 16:56:08 -2930.640932 0.1119 MDMin: 94 16:56:09 -2930.640933 0.1044 MDMin: 95 16:56:10 -2930.640934 0.0978 MDMin: 96 16:56:11 -2930.640935 0.0932 MDMin: 97 16:56:13 -2930.640936 0.0892 MDMin: 98 16:56:13 -2930.640938 0.0835 MDMin: 99 16:56:14 -2930.640939 0.0781 MDMin: 100 16:56:15 -2930.640940 0.0746 MDMin: 101 16:56:16 -2930.640941 0.0718 MDMin: 102 16:56:17 -2930.640942 0.0674 MDMin: 103 16:56:19 -2930.640944 0.0627 MDMin: 104 16:56:20 -2930.640945 0.0599 MDMin: 105 16:56:21 -2930.640946 0.0580 MDMin: 106 16:56:22 -2930.640947 0.0545 MDMin: 107 16:56:23 -2930.640949 0.0503 MDMin: 108 16:56:23 -2930.640950 0.0480 MDMin: 109 16:56:24 -2930.640950 0.0466 MDMin: 110 16:56:26 -2930.640952 0.0441 MDMin: 111 16:56:28 -2930.640953 0.0407 MDMin: 112 16:56:30 -2930.640955 0.0387 MDMin: 113 16:56:31 -2930.640955 0.0376 MDMin: 114 16:56:31 -2930.640956 0.0358 MDMin: 115 16:56:33 -2930.640958 0.0331 MDMin: 116 16:56:35 -2930.640959 0.0314 MDMin: 117 16:56:36 -2930.640960 0.0305 MDMin: 118 16:56:38 -2930.640961 0.0294 MDMin: 119 16:56:39 -2930.640962 0.0273 MDMin: 120 16:56:40 -2930.640964 0.0258 MDMin: 121 16:56:42 -2930.640965 0.0257 MDMin: 122 16:56:44 -2930.640965 0.0256 MDMin: 123 16:56:45 -2930.640967 0.0255 MDMin: 124 16:56:47 -2930.640968 0.0253 MDMin: 125 16:56:48 -2930.640969 0.0252 MDMin: 126 16:56:49 -2930.640970 0.0252 MDMin: 127 16:56:50 -2930.640971 0.0250 MDMin: 128 16:56:51 -2930.640973 0.0249 MDMin: 129 16:56:52 -2930.640974 0.0248 MDMin: 130 16:56:54 -2930.640974 0.0247 MDMin: 131 16:56:55 -2930.640975 0.0246 MDMin: 132 16:56:56 -2930.640977 0.0244 MDMin: 133 16:56:58 -2930.640978 0.0243 MDMin: 134 16:56:59 -2930.640979 0.0242 MDMin: 135 16:57:01 -2930.640979 0.0241 MDMin: 136 16:57:02 -2930.640981 0.0240 MDMin: 137 16:57:03 -2930.640982 0.0238 MDMin: 138 16:57:04 -2930.640983 0.0237 MDMin: 139 16:57:06 -2930.640984 0.0236 MDMin: 140 16:57:07 -2930.640985 0.0235 MDMin: 141 16:57:08 -2930.640986 0.0234 MDMin: 142 16:57:10 -2930.640987 0.0233 MDMin: 143 16:57:13 -2930.640988 0.0232 MDMin: 144 16:57:13 -2930.640988 0.0231 MDMin: 145 16:57:15 -2930.640990 0.0230 MDMin: 146 16:57:17 -2930.640991 0.0228 MDMin: 147 16:57:18 -2930.640992 0.0228 MDMin: 148 16:57:19 -2930.640992 0.0227 MDMin: 149 16:57:20 -2930.640993 0.0226 MDMin: 150 16:57:22 -2930.640995 0.0224 MDMin: 151 16:57:23 -2930.640996 0.0223 MDMin: 152 16:57:25 -2930.640996 0.0222 MDMin: 153 16:57:25 -2930.640997 0.0221 MDMin: 154 16:57:26 -2930.640998 0.0220 MDMin: 155 16:57:28 -2930.640999 0.0219 MDMin: 156 16:57:31 -2930.641000 0.0218 MDMin: 157 16:57:32 -2930.641000 0.0218 MDMin: 158 16:57:33 -2930.641001 0.0216 MDMin: 159 16:57:34 -2930.641002 0.0215 MDMin: 160 16:57:36 -2930.641003 0.0214 MDMin: 161 16:57:38 -2930.641004 0.0214 MDMin: 162 16:57:39 -2930.641005 0.0213 MDMin: 163 16:57:41 -2930.641006 0.0211 MDMin: 164 16:57:42 -2930.641007 0.0210 MDMin: 165 16:57:43 -2930.641007 0.0210 MDMin: 166 16:57:45 -2930.641008 0.0209 MDMin: 167 16:57:46 -2930.641009 0.0208 MDMin: 168 16:57:48 -2930.641010 0.0207 MDMin: 169 16:57:49 -2930.641010 0.0206 MDMin: 170 16:57:50 -2930.641011 0.0206 MDMin: 171 16:57:51 -2930.641012 0.0205 MDMin: 172 16:57:53 -2930.641012 0.0203 MDMin: 173 16:57:53 -2930.641013 0.0203 MDMin: 174 16:57:55 -2930.641013 0.0202 MDMin: 175 16:57:56 -2930.641014 0.0201 MDMin: 176 16:57:57 -2930.641015 0.0200 MDMin: 177 16:57:59 -2930.641016 0.0199 MDMin: 178 16:58:00 -2930.641016 0.0199 MDMin: 179 16:58:02 -2930.641017 0.0198 MDMin: 180 16:58:04 -2930.641018 0.0197 MDMin: 181 16:58:05 -2930.641018 0.0196 MDMin: 182 16:58:06 -2930.641000 0.0651 MDMin: 183 16:58:08 -2930.640928 0.0613 MDMin: 184 16:58:09 -2930.640787 0.0558 MDMin: 185 16:58:10 -2930.640694 0.0542 MDMin: 186 16:58:11 -2930.640652 0.0537 MDMin: 187 16:58:13 -2930.640614 0.0533 MDMin: 188 16:58:14 -2930.640529 0.0523 MDMin: 189 16:58:16 -2930.640427 0.0513 MDMin: 190 16:58:17 -2930.640376 0.0508 MDMin: 191 16:58:19 -2930.640345 0.0504 MDMin: 192 16:58:21 -2930.640295 0.0498 MDMin: 193 16:58:24 -2930.640220 0.0487 MDMin: 194 16:58:26 -2930.640170 0.0478 MDMin: 195 16:58:27 -2930.640140 0.0472 MDMin: 196 16:58:28 -2930.640110 0.0466 MDMin: 197 16:58:29 -2930.640057 0.0499 MDMin: 198 16:58:31 -2930.640006 0.0540 MDMin: 199 16:58:34 -2930.639977 0.0567 MDMin: 200 16:58:36 -2930.639956 0.0587 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.639176 Iterations: 16 Function evaluations: 32 Formation Energy: 3.1068723093799235 Migration Energy: 1.36395135440398 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:58:38 -4659.525163 2.5182 MDMin: 1 16:58:41 -4660.088102 0.8357 MDMin: 2 16:58:42 -4660.294939 0.5275 MDMin: 3 16:58:43 -4660.337636 0.2410 MDMin: 4 16:58:46 -4660.358093 0.2655 MDMin: 5 16:58:48 -4660.367189 0.1661 MDMin: 6 16:58:49 -4660.372393 0.1012 MDMin: 7 16:58:51 -4660.375143 0.0845 MDMin: 8 16:58:52 -4660.376792 0.1055 MDMin: 9 16:58:54 -4660.377536 0.2031 MDMin: 10 16:58:55 -4660.377852 0.0896 MDMin: 11 16:58:55 -4660.378084 0.0424 MDMin: 12 16:58:56 -4660.378401 0.0367 MDMin: 13 16:58:58 -4660.378741 0.0529 MDMin: 14 16:59:00 -4660.378947 0.0482 MDMin: 15 16:59:01 -4660.379077 0.0239 MDMin: 16 16:59:03 -4660.379226 0.0227 MDMin: 17 16:59:05 -4660.379439 0.0274 MDMin: 18 16:59:07 -4660.379592 0.0357 MDMin: 19 16:59:08 -4660.379683 0.0218 MDMin: 20 16:59:10 -4660.379756 0.0208 MDMin: 21 16:59:11 -4660.379900 0.0203 MDMin: 22 16:59:12 -4660.380041 0.0335 MDMin: 23 16:59:14 -4660.380111 0.0283 MDMin: 24 16:59:16 -4660.380159 0.0200 MDMin: 25 16:59:17 -4660.380228 0.0200 MDMin: 26 16:59:20 -4660.380325 0.0206 MDMin: 27 16:59:21 -4660.380387 0.0250 MDMin: 28 16:59:22 -4660.380423 0.0207 MDMin: 29 16:59:24 -4660.380461 0.0210 MDMin: 30 16:59:26 -4660.380529 0.0217 MDMin: 31 16:59:27 -4660.380586 0.0225 MDMin: 32 16:59:29 -4660.380618 0.0230 MDMin: 33 16:59:30 -4660.380640 0.0235 MDMin: 34 16:59:32 -4660.380685 0.0245 MDMin: 35 16:59:33 -4660.380735 0.0260 MDMin: 36 16:59:34 -4660.380762 0.0269 MDMin: 37 16:59:35 -4660.380779 0.0276 MDMin: 38 16:59:37 -4660.380805 0.0289 MDMin: 39 16:59:38 -4660.380841 0.0308 MDMin: 40 16:59:40 -4660.380865 0.0324 MDMin: 41 16:59:42 -4660.380879 0.0334 MDMin: 42 16:59:43 -4660.380893 0.0346 MDMin: 43 16:59:44 -4660.380919 0.0370 MDMin: 44 16:59:46 -4660.380940 0.0393 MDMin: 45 16:59:48 -4660.380953 0.0409 MDMin: 46 16:59:50 -4660.380962 0.0421 MDMin: 47 16:59:51 -4660.380980 0.0447 MDMin: 48 16:59:53 -4660.381000 0.0480 MDMin: 49 16:59:54 -4660.381011 0.0502 MDMin: 50 16:59:55 -4660.381018 0.0517 MDMin: 51 16:59:56 -4660.381029 0.0540 MDMin: 52 16:59:58 -4660.381043 0.0575 MDMin: 53 16:59:59 -4660.381054 0.0601 MDMin: 54 17:00:00 -4660.381060 0.0627 MDMin: 55 17:00:01 -4660.381067 0.0670 MDMin: 56 17:00:02 -4660.381077 0.0745 MDMin: 57 17:00:04 -4660.381086 0.0828 MDMin: 58 17:00:05 -4660.381092 0.0891 MDMin: 59 17:00:06 -4660.381097 0.0947 MDMin: 60 17:00:07 -4660.381104 0.1040 MDMin: 61 17:00:09 -4660.381111 0.1160 MDMin: 62 17:00:10 -4660.381117 0.1258 MDMin: 63 17:00:11 -4660.381121 0.1340 MDMin: 64 17:00:12 -4660.381126 0.1449 MDMin: 65 17:00:14 -4660.381132 0.1599 MDMin: 66 17:00:16 -4660.381136 0.1737 MDMin: 67 17:00:17 -4660.381140 0.1850 MDMin: 68 17:00:19 -4660.381144 0.1971 MDMin: 69 17:00:21 -4660.381148 0.2132 MDMin: 70 17:00:22 -4660.381153 0.2289 MDMin: 71 17:00:24 -4660.381156 0.2412 MDMin: 72 17:00:25 -4660.381159 0.2519 MDMin: 73 17:00:27 -4660.381162 0.2629 MDMin: 74 17:00:28 -4660.381166 0.2696 MDMin: 75 17:00:29 -4660.381169 0.2727 MDMin: 76 17:00:30 -4660.381171 0.2736 MDMin: 77 17:00:31 -4660.381174 0.2724 MDMin: 78 17:00:33 -4660.381177 0.2680 MDMin: 79 17:00:35 -4660.381180 0.2620 MDMin: 80 17:00:36 -4660.381182 0.2555 MDMin: 81 17:00:37 -4660.381184 0.2468 MDMin: 82 17:00:39 -4660.381187 0.2348 MDMin: 83 17:00:40 -4660.381189 0.2234 MDMin: 84 17:00:41 -4660.381191 0.2139 MDMin: 85 17:00:42 -4660.381193 0.2035 MDMin: 86 17:00:43 -4660.381195 0.1902 MDMin: 87 17:00:45 -4660.381197 0.1783 MDMin: 88 17:00:47 -4660.381199 0.1694 MDMin: 89 17:00:48 -4660.381201 0.1607 MDMin: 90 17:00:49 -4660.381203 0.1496 MDMin: 91 17:00:50 -4660.381205 0.1395 MDMin: 92 17:00:51 -4660.381207 0.1323 MDMin: 93 17:00:51 -4660.381208 0.1261 MDMin: 94 17:00:52 -4660.381210 0.1176 MDMin: 95 17:00:53 -4660.381212 0.1094 MDMin: 96 17:00:54 -4660.381213 0.1039 MDMin: 97 17:00:57 -4660.381214 0.0996 MDMin: 98 17:01:00 -4660.381216 0.0933 MDMin: 99 17:01:01 -4660.381218 0.0866 MDMin: 100 17:01:02 -4660.381220 0.0823 MDMin: 101 17:01:04 -4660.381221 0.0793 MDMin: 102 17:01:05 -4660.381222 0.0746 MDMin: 103 17:01:07 -4660.381224 0.0690 MDMin: 104 17:01:08 -4660.381226 0.0657 MDMin: 105 17:01:09 -4660.381226 0.0635 MDMin: 106 17:01:10 -4660.381228 0.0599 MDMin: 107 17:01:12 -4660.381230 0.0553 MDMin: 108 17:01:13 -4660.381231 0.0526 MDMin: 109 17:01:15 -4660.381232 0.0509 MDMin: 110 17:01:16 -4660.381233 0.0483 MDMin: 111 17:01:17 -4660.381235 0.0446 MDMin: 112 17:01:18 -4660.381237 0.0423 MDMin: 113 17:01:19 -4660.381238 0.0410 MDMin: 114 17:01:21 -4660.381239 0.0392 MDMin: 115 17:01:22 -4660.381240 0.0364 MDMin: 116 17:01:23 -4660.381242 0.0343 MDMin: 117 17:01:25 -4660.381243 0.0331 MDMin: 118 17:01:26 -4660.381243 0.0321 MDMin: 119 17:01:26 -4660.381245 0.0298 MDMin: 120 17:01:27 -4660.381247 0.0276 MDMin: 121 17:01:28 -4660.381248 0.0265 MDMin: 122 17:01:29 -4660.381249 0.0257 MDMin: 123 17:01:30 -4660.381250 0.0256 MDMin: 124 17:01:32 -4660.381252 0.0254 MDMin: 125 17:01:33 -4660.381253 0.0253 MDMin: 126 17:01:34 -4660.381254 0.0253 MDMin: 127 17:01:36 -4660.381255 0.0252 MDMin: 128 17:01:37 -4660.381256 0.0250 MDMin: 129 17:01:37 -4660.381257 0.0249 MDMin: 130 17:01:39 -4660.381258 0.0249 MDMin: 131 17:01:41 -4660.381259 0.0248 MDMin: 132 17:01:42 -4660.381261 0.0246 MDMin: 133 17:01:43 -4660.381262 0.0245 MDMin: 134 17:01:46 -4660.381263 0.0244 MDMin: 135 17:01:47 -4660.381263 0.0244 MDMin: 136 17:01:49 -4660.381265 0.0242 MDMin: 137 17:01:49 -4660.381266 0.0240 MDMin: 138 17:01:50 -4660.381267 0.0239 MDMin: 139 17:01:51 -4660.381268 0.0239 MDMin: 140 17:01:52 -4660.381269 0.0238 MDMin: 141 17:01:53 -4660.381271 0.0236 MDMin: 142 17:01:54 -4660.381272 0.0235 MDMin: 143 17:01:55 -4660.381272 0.0234 MDMin: 144 17:01:56 -4660.381273 0.0234 MDMin: 145 17:01:58 -4660.381274 0.0232 MDMin: 146 17:01:58 -4660.381276 0.0231 MDMin: 147 17:02:00 -4660.381276 0.0230 MDMin: 148 17:02:01 -4660.381277 0.0229 MDMin: 149 17:02:02 -4660.381278 0.0228 MDMin: 150 17:02:03 -4660.381280 0.0226 MDMin: 151 17:02:04 -4660.381280 0.0225 MDMin: 152 17:02:05 -4660.381281 0.0225 MDMin: 153 17:02:06 -4660.381282 0.0224 MDMin: 154 17:02:08 -4660.381283 0.0222 MDMin: 155 17:02:09 -4660.381284 0.0221 MDMin: 156 17:02:11 -4660.381285 0.0220 MDMin: 157 17:02:12 -4660.381285 0.0220 MDMin: 158 17:02:14 -4660.381287 0.0218 MDMin: 159 17:02:16 -4660.381288 0.0217 MDMin: 160 17:02:17 -4660.381288 0.0216 MDMin: 161 17:02:19 -4660.381289 0.0216 MDMin: 162 17:02:20 -4660.381290 0.0215 MDMin: 163 17:02:21 -4660.381291 0.0213 MDMin: 164 17:02:23 -4660.381292 0.0212 MDMin: 165 17:02:25 -4660.381292 0.0212 MDMin: 166 17:02:26 -4660.381293 0.0211 MDMin: 167 17:02:28 -4660.381294 0.0209 MDMin: 168 17:02:29 -4660.381295 0.0208 MDMin: 169 17:02:29 -4660.381296 0.0208 MDMin: 170 17:02:31 -4660.381296 0.0207 MDMin: 171 17:02:32 -4660.381297 0.0206 MDMin: 172 17:02:33 -4660.381298 0.0205 MDMin: 173 17:02:35 -4660.381299 0.0204 MDMin: 174 17:02:36 -4660.381299 0.0204 MDMin: 175 17:02:38 -4660.381300 0.0203 MDMin: 176 17:02:40 -4660.381301 0.0201 MDMin: 177 17:02:41 -4660.381302 0.0201 MDMin: 178 17:02:42 -4660.381302 0.0200 MDMin: 179 17:02:43 -4660.381303 0.0200 MDMin: 180 17:02:44 -4660.381304 0.0198 MDMin: 181 17:02:45 -4660.381304 0.0198 MDMin: 182 17:02:46 -4660.381305 0.0197 MDMin: 183 17:02:47 -4660.381305 0.0197 MDMin: 184 17:02:48 -4660.381239 0.0620 MDMin: 185 17:02:49 -4660.381163 0.0581 MDMin: 186 17:02:50 -4660.381033 0.0534 MDMin: 187 17:02:51 -4660.380959 0.0523 MDMin: 188 17:02:53 -4660.380922 0.0519 MDMin: 189 17:02:54 -4660.380881 0.0514 MDMin: 190 17:02:56 -4660.380786 0.0504 MDMin: 191 17:02:57 -4660.380686 0.0493 MDMin: 192 17:02:58 -4660.380640 0.0488 MDMin: 193 17:02:59 -4660.380609 0.0485 MDMin: 194 17:03:00 -4660.380557 0.0479 MDMin: 195 17:03:01 -4660.380484 0.0469 MDMin: 196 17:03:02 -4660.380437 0.0462 MDMin: 197 17:03:03 -4660.380409 0.0458 MDMin: 198 17:03:05 -4660.380378 0.0452 MDMin: 199 17:03:06 -4660.380326 0.0483 MDMin: 200 17:03:07 -4660.380279 0.0526 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.379512 Iterations: 16 Function evaluations: 32 Formation Energy: 3.105773905846945 Migration Energy: 1.3647140310940813 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.3618062166331129, 3.1093263671625664] [6, 1.36395135440398, 3.1068723093799235] [7, 1.3647140310940813, 3.105773905846945] [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: [1.3618062166331129, 1.36395135440398] Fitting Results: (array([ 1.36689797, -0.63646945]), 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: [1.36395135440398, 1.3647140310940813] Fitting Results: (array([ 1.36601118, -0.44492276]), 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: [1.3618062166331129, 1.36395135440398, 1.3647140310940813] Fitting Results: (array([ 1.36650043, -0.58087034]), array([3.05018398e-08]), 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: [3.1093263671625664, 3.1068723093799235] Fitting Results: (array([3.10350135, 0.72812703]), 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: [3.1068723093799235, 3.105773905846945] Fitting Results: (array([3.10390575, 0.64077576]), 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: [3.1093263671625664, 3.1068723093799235, 3.105773905846945] Fitting Results: (array([3.10368264, 0.7027721 ]), array([6.34330039e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.3660111820000802, 0.0004892443182502593] Vacancy Formation Energy: [3.10390575495621, 0.00022311070680336442] 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" 1.3660111820000802 "source-unit" "eV" "source-std-uncert-value" 0.0004892443182502593 } "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" 3.146558970212937 "source-unit" "angstrom" } "host-b" { "source-value" 3.146558970212937 "source-unit" "angstrom" } "host-c" { "source-value" 3.146558970212937 "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" [ "Mo" ] } } { "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" 3.10390575495621 "source-unit" "eV" "source-std-uncert-value" 0.00022311070680336442 } "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" 3.146558970212937 "source-unit" "angstrom" } "host-b" { "source-value" 3.146558970212937 "source-unit" "angstrom" } "host-c" { "source-value" 3.146558970212937 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.620000000718058 "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" 3.146558970212937 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.146558970212937 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.146558970212937 "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" [ "Mo" ] } } ]