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: Ru EAM_Dynamo_Fortini_Mendelev_Ru__MO_114077951467_004 hcp [2.6850715986899996, 4.26089553482] 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 21:57:31 -1702.392247 1.1944 MDMin: 1 21:57:31 -1702.501751 1.0367 MDMin: 2 21:57:31 -1702.589236 0.5223 MDMin: 3 21:57:31 -1702.607627 0.3420 MDMin: 4 21:57:32 -1702.620043 0.2282 MDMin: 5 21:57:32 -1702.626942 0.1774 MDMin: 6 21:57:32 -1702.630552 0.3357 MDMin: 7 21:57:32 -1702.632302 0.1777 MDMin: 8 21:57:32 -1702.633278 0.1369 MDMin: 9 21:57:32 -1702.634327 0.2005 MDMin: 10 21:57:32 -1702.635105 0.2014 MDMin: 11 21:57:32 -1702.635639 0.1335 MDMin: 12 21:57:33 -1702.636125 0.0794 MDMin: 13 21:57:33 -1702.636725 0.1101 MDMin: 14 21:57:33 -1702.637242 0.1356 MDMin: 15 21:57:33 -1702.637558 0.0958 MDMin: 16 21:57:33 -1702.637804 0.0433 MDMin: 17 21:57:33 -1702.638175 0.0626 MDMin: 18 21:57:33 -1702.638516 0.1021 MDMin: 19 21:57:33 -1702.638716 0.0776 MDMin: 20 21:57:33 -1702.638844 0.0233 MDMin: 21 21:57:34 -1702.639074 0.0356 MDMin: 22 21:57:34 -1702.639339 0.0794 MDMin: 23 21:57:34 -1702.639457 0.0692 MDMin: 24 21:57:34 -1702.639535 0.0193 MDMin: 25 21:57:34 -1702.639659 0.0232 MDMin: 26 21:57:34 -1702.639815 0.0525 MDMin: 27 21:57:34 -1702.639908 0.0573 MDMin: 28 21:57:35 -1702.639958 0.0169 MDMin: 29 21:57:35 -1702.640026 0.0169 MDMin: 30 21:57:35 -1702.640133 0.0365 MDMin: 31 21:57:35 -1702.640194 0.0459 MDMin: 32 21:57:35 -1702.640231 0.0181 MDMin: 33 21:57:35 -1702.640270 0.0116 MDMin: 34 21:57:35 -1702.640334 0.0215 MDMin: 35 21:57:35 -1702.640392 0.0370 MDMin: 36 21:57:36 -1702.640419 0.0227 MDMin: 37 21:57:36 -1702.640440 0.0072 MDMin: 38 21:57:36 -1702.640483 0.0112 MDMin: 39 21:57:36 -1702.640534 0.0281 MDMin: 40 21:57:36 -1702.640559 0.0271 MDMin: 41 21:57:36 -1702.640573 0.0076 MDMin: 42 21:57:36 -1702.640593 0.0081 MDMin: 43 21:57:36 -1702.640626 0.0165 MDMin: 44 21:57:37 -1702.640645 0.0221 MDMin: 45 21:57:37 -1702.640656 0.0085 MDMin: 46 21:57:37 -1702.640668 0.0057 MDMin: 47 21:57:37 -1702.640688 0.0105 MDMin: 48 21:57:37 -1702.640707 0.0185 MDMin: 49 21:57:37 -1702.640715 0.0114 MDMin: 50 21:57:37 -1702.640722 0.0038 MDMin: 51 21:57:37 -1702.640736 0.0060 MDMin: 52 21:57:38 -1702.640753 0.0145 MDMin: 53 21:57:38 -1702.640761 0.0140 MDMin: 54 21:57:38 -1702.640766 0.0040 MDMin: 55 21:57:38 -1702.640773 0.0044 MDMin: 56 21:57:38 -1702.640783 0.0088 MDMin: 57 21:57:38 -1702.640791 0.0121 MDMin: 58 21:57:39 -1702.640794 0.0045 MDMin: 59 21:57:39 -1702.640798 0.0032 MDMin: 60 21:57:39 -1702.640805 0.0056 MDMin: 61 21:57:39 -1702.640812 0.0106 MDMin: 62 21:57:39 -1702.640815 0.0059 MDMin: 63 21:57:39 -1702.640817 0.0021 MDMin: 64 21:57:39 -1702.640822 0.0033 MDMin: 65 21:57:40 -1702.640828 0.0087 MDMin: 66 21:57:40 -1702.640832 0.0077 MDMin: 67 21:57:40 -1702.640833 0.0024 MDMin: 68 21:57:40 -1702.640836 0.0025 MDMin: 69 21:57:40 -1702.640840 0.0054 MDMin: 70 21:57:40 -1702.640843 0.0066 MDMin: 71 21:57:40 -1702.640844 0.0028 MDMin: 72 21:57:41 -1702.640846 0.0019 MDMin: 73 21:57:41 -1702.640848 0.0035 MDMin: 74 21:57:41 -1702.640851 0.0057 MDMin: 75 21:57:41 -1702.640852 0.0038 MDMin: 76 21:57:41 -1702.640853 0.0016 MDMin: 77 21:57:41 -1702.640855 0.0020 MDMin: 78 21:57:42 -1702.640858 0.0046 MDMin: 79 21:57:42 -1702.640859 0.0046 MDMin: 80 21:57:42 -1702.640860 0.0016 MDMin: 81 21:57:42 -1702.640861 0.0017 MDMin: 82 21:57:42 -1702.640863 0.0029 MDMin: 83 21:57:42 -1702.640864 0.0038 MDMin: 84 21:57:43 -1702.640865 0.0016 MDMin: 85 21:57:43 -1702.640865 0.0016 MDMin: 86 21:57:43 -1702.640866 0.0019 MDMin: 87 21:57:43 -1702.640868 0.0032 MDMin: 88 21:57:43 -1702.640868 0.0019 MDMin: 89 21:57:43 -1702.640869 0.0015 MDMin: 90 21:57:44 -1702.640870 0.0018 MDMin: 91 21:57:44 -1702.640871 0.0026 MDMin: 92 21:57:44 -1702.640872 0.0022 MDMin: 93 21:57:44 -1702.640872 0.0015 MDMin: 94 21:57:44 -1702.640873 0.0017 MDMin: 95 21:57:44 -1702.640874 0.0018 MDMin: 96 21:57:45 -1702.640875 0.0020 MDMin: 97 21:57:45 -1702.640875 0.0015 MDMin: 98 21:57:45 -1702.640876 0.0016 MDMin: 99 21:57:45 -1702.640876 0.0017 MDMin: 100 21:57:45 -1702.640877 0.0015 MDMin: 101 21:57:45 -1702.640877 0.0015 MDMin: 102 21:57:46 -1702.640878 0.0015 MDMin: 103 21:57:46 -1702.640878 0.0016 MDMin: 104 21:57:46 -1702.640879 0.0012 MDMin: 105 21:57:46 -1702.640879 0.0018 MDMin: 106 21:57:46 -1702.640880 0.0014 MDMin: 107 21:57:46 -1702.640880 0.0016 MDMin: 108 21:57:47 -1702.640881 0.0015 MDMin: 109 21:57:47 -1702.640881 0.0015 MDMin: 110 21:57:47 -1702.640881 0.0015 MDMin: 111 21:57:47 -1702.640882 0.0016 MDMin: 112 21:57:48 -1702.640882 0.0011 MDMin: 113 21:57:48 -1702.640882 0.0018 MDMin: 114 21:57:48 -1702.640883 0.0014 MDMin: 115 21:57:48 -1702.640883 0.0016 MDMin: 116 21:57:49 -1702.640884 0.0014 MDMin: 117 21:57:49 -1702.640884 0.0015 MDMin: 118 21:57:49 -1702.640884 0.0016 MDMin: 119 21:57:49 -1702.640885 0.0015 MDMin: 120 21:57:50 -1702.640885 0.0011 MDMin: 121 21:57:50 -1702.640885 0.0019 MDMin: 122 21:57:50 -1702.640886 0.0015 MDMin: 123 21:57:50 -1702.640886 0.0016 MDMin: 124 21:57:50 -1702.640887 0.0014 MDMin: 125 21:57:50 -1702.640887 0.0016 MDMin: 126 21:57:50 -1702.640887 0.0015 MDMin: 127 21:57:51 -1702.640887 0.0015 MDMin: 128 21:57:51 -1702.640888 0.0015 MDMin: 129 21:57:51 -1702.640888 0.0015 MDMin: 130 21:57:51 -1702.640888 0.0015 MDMin: 131 21:57:51 -1702.640889 0.0015 MDMin: 132 21:57:52 -1702.640889 0.0011 MDMin: 133 21:57:52 -1702.640889 0.0020 MDMin: 134 21:57:52 -1702.640889 0.0016 MDMin: 135 21:57:52 -1702.640890 0.0017 MDMin: 136 21:57:52 -1702.640891 0.0012 MDMin: 137 21:57:52 -1702.640891 0.0016 MDMin: 138 21:57:52 -1702.640891 0.0014 MDMin: 139 21:57:53 -1702.640891 0.0015 MDMin: 140 21:57:53 -1702.640892 0.0015 MDMin: 141 21:57:53 -1702.640892 0.0015 MDMin: 142 21:57:53 -1702.640892 0.0015 MDMin: 143 21:57:53 -1702.640892 0.0015 MDMin: 144 21:57:53 -1702.640892 0.0015 MDMin: 145 21:57:54 -1702.640893 0.0015 MDMin: 146 21:57:54 -1702.640893 0.0015 MDMin: 147 21:57:54 -1702.640893 0.0015 MDMin: 148 21:57:54 -1702.640893 0.0012 MDMin: 149 21:57:54 -1702.640893 0.0021 MDMin: 150 21:57:54 -1702.640894 0.0017 MDMin: 151 21:57:54 -1702.640894 0.0018 MDMin: 152 21:57:55 -1702.640895 0.0012 MDMin: 153 21:57:55 -1702.640895 0.0017 MDMin: 154 21:57:55 -1702.640895 0.0014 MDMin: 155 21:57:55 -1702.640895 0.0015 MDMin: 156 21:57:55 -1702.640896 0.0015 MDMin: 157 21:57:56 -1702.640896 0.0014 MDMin: 158 21:57:56 -1702.640896 0.0015 MDMin: 159 21:57:56 -1702.640896 0.0014 MDMin: 160 21:57:56 -1702.640896 0.0015 MDMin: 161 21:57:56 -1702.640896 0.0015 MDMin: 162 21:57:56 -1702.640897 0.0015 MDMin: 163 21:57:57 -1702.640897 0.0015 MDMin: 164 21:57:57 -1702.640897 0.0012 MDMin: 165 21:57:57 -1702.640897 0.0021 MDMin: 166 21:57:57 -1702.640897 0.0017 MDMin: 167 21:57:57 -1702.640898 0.0018 MDMin: 168 21:57:57 -1702.640898 0.0012 MDMin: 169 21:57:58 -1702.640898 0.0017 MDMin: 170 21:57:58 -1702.640899 0.0014 MDMin: 171 21:57:58 -1702.640899 0.0015 MDMin: 172 21:57:58 -1702.640899 0.0015 MDMin: 173 21:57:58 -1702.640899 0.0014 MDMin: 174 21:57:59 -1702.640899 0.0015 MDMin: 175 21:57:59 -1702.640899 0.0014 MDMin: 176 21:57:59 -1702.640899 0.0015 MDMin: 177 21:57:59 -1702.640900 0.0015 MDMin: 178 21:57:59 -1702.640900 0.0015 MDMin: 179 21:57:59 -1702.640900 0.0015 MDMin: 180 21:58:00 -1702.640900 0.0015 MDMin: 181 21:58:00 -1702.640900 0.0015 MDMin: 182 21:58:00 -1702.640900 0.0012 MDMin: 183 21:58:00 -1702.640900 0.0021 MDMin: 184 21:58:00 -1702.640901 0.0017 MDMin: 185 21:58:01 -1702.640901 0.0018 MDMin: 186 21:58:01 -1702.640902 0.0015 MDMin: 187 21:58:01 -1702.640901 0.0020 MDMin: 188 21:58:01 -1702.640902 0.0017 MDMin: 189 21:58:01 -1702.640902 0.0020 MDMin: 190 21:58:02 -1702.640903 0.0016 MDMin: 191 21:58:02 -1702.640903 0.0021 MDMin: 192 21:58:02 -1702.640903 0.0017 MDMin: 193 21:58:02 -1702.640904 0.0021 MDMin: 194 21:58:02 -1702.640904 0.0020 MDMin: 195 21:58:02 -1702.640904 0.0026 MDMin: 196 21:58:02 -1702.640905 0.0028 MDMin: 197 21:58:03 -1702.640906 0.0037 MDMin: 198 21:58:03 -1702.640907 0.0043 MDMin: 199 21:58:03 -1702.640909 0.0060 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1702.638215 Iterations: 15 Function evaluations: 30 Formation Energy: 2.24919748324 Migration Energy: 1.40127427123 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:58:06 -2949.565708 1.1950 MDMin: 1 21:58:07 -2949.676553 1.0341 MDMin: 2 21:58:07 -2949.767961 0.5126 MDMin: 3 21:58:07 -2949.787184 0.3348 MDMin: 4 21:58:07 -2949.800468 0.2225 MDMin: 5 21:58:08 -2949.808426 0.1811 MDMin: 6 21:58:08 -2949.812905 0.3795 MDMin: 7 21:58:08 -2949.814589 0.2027 MDMin: 8 21:58:09 -2949.815550 0.1108 MDMin: 9 21:58:09 -2949.816784 0.1825 MDMin: 10 21:58:09 -2949.817749 0.2139 MDMin: 11 21:58:09 -2949.818366 0.1493 MDMin: 12 21:58:10 -2949.818828 0.0585 MDMin: 13 21:58:10 -2949.819555 0.0858 MDMin: 14 21:58:10 -2949.820266 0.1448 MDMin: 15 21:58:11 -2949.820636 0.1113 MDMin: 16 21:58:11 -2949.820887 0.0328 MDMin: 17 21:58:11 -2949.821310 0.0436 MDMin: 18 21:58:12 -2949.821776 0.0925 MDMin: 19 21:58:12 -2949.822021 0.0826 MDMin: 20 21:58:12 -2949.822164 0.0248 MDMin: 21 21:58:12 -2949.822379 0.0271 MDMin: 22 21:58:12 -2949.822674 0.0572 MDMin: 23 21:58:13 -2949.822827 0.0606 MDMin: 24 21:58:13 -2949.822918 0.0209 MDMin: 25 21:58:13 -2949.823041 0.0186 MDMin: 26 21:58:13 -2949.823212 0.0379 MDMin: 27 21:58:14 -2949.823329 0.0461 MDMin: 28 21:58:14 -2949.823390 0.0213 MDMin: 29 21:58:14 -2949.823451 0.0122 MDMin: 30 21:58:14 -2949.823564 0.0235 MDMin: 31 21:58:15 -2949.823657 0.0388 MDMin: 32 21:58:15 -2949.823707 0.0257 MDMin: 33 21:58:15 -2949.823741 0.0078 MDMin: 34 21:58:15 -2949.823811 0.0136 MDMin: 35 21:58:16 -2949.823900 0.0298 MDMin: 36 21:58:16 -2949.823938 0.0293 MDMin: 37 21:58:16 -2949.823963 0.0082 MDMin: 38 21:58:16 -2949.824000 0.0102 MDMin: 39 21:58:17 -2949.824054 0.0184 MDMin: 40 21:58:17 -2949.824090 0.0250 MDMin: 41 21:58:17 -2949.824108 0.0091 MDMin: 42 21:58:17 -2949.824130 0.0080 MDMin: 43 21:58:18 -2949.824168 0.0128 MDMin: 44 21:58:18 -2949.824198 0.0218 MDMin: 45 21:58:19 -2949.824215 0.0117 MDMin: 46 21:58:19 -2949.824227 0.0050 MDMin: 47 21:58:19 -2949.824254 0.0072 MDMin: 48 21:58:19 -2949.824289 0.0192 MDMin: 49 21:58:19 -2949.824305 0.0167 MDMin: 50 21:58:20 -2949.824314 0.0057 MDMin: 51 21:58:20 -2949.824328 0.0057 MDMin: 52 21:58:20 -2949.824351 0.0123 MDMin: 53 21:58:21 -2949.824365 0.0148 MDMin: 54 21:58:21 -2949.824374 0.0069 MDMin: 55 21:58:21 -2949.824382 0.0044 MDMin: 56 21:58:21 -2949.824397 0.0083 MDMin: 57 21:58:22 -2949.824412 0.0132 MDMin: 58 21:58:22 -2949.824419 0.0091 MDMin: 59 21:58:23 -2949.824425 0.0029 MDMin: 60 21:58:23 -2949.824436 0.0050 MDMin: 61 21:58:23 -2949.824451 0.0111 MDMin: 62 21:58:23 -2949.824459 0.0117 MDMin: 63 21:58:24 -2949.824462 0.0033 MDMin: 64 21:58:24 -2949.824469 0.0040 MDMin: 65 21:58:24 -2949.824478 0.0074 MDMin: 66 21:58:25 -2949.824486 0.0102 MDMin: 67 21:58:25 -2949.824490 0.0041 MDMin: 68 21:58:25 -2949.824494 0.0031 MDMin: 69 21:58:25 -2949.824501 0.0049 MDMin: 70 21:58:25 -2949.824507 0.0091 MDMin: 71 21:58:26 -2949.824511 0.0055 MDMin: 72 21:58:26 -2949.824514 0.0021 MDMin: 73 21:58:26 -2949.824519 0.0030 MDMin: 74 21:58:26 -2949.824526 0.0077 MDMin: 75 21:58:27 -2949.824530 0.0069 MDMin: 76 21:58:27 -2949.824532 0.0024 MDMin: 77 21:58:27 -2949.824535 0.0024 MDMin: 78 21:58:27 -2949.824539 0.0052 MDMin: 79 21:58:28 -2949.824543 0.0061 MDMin: 80 21:58:28 -2949.824545 0.0029 MDMin: 81 21:58:28 -2949.824547 0.0019 MDMin: 82 21:58:28 -2949.824550 0.0036 MDMin: 83 21:58:29 -2949.824554 0.0053 MDMin: 84 21:58:29 -2949.824556 0.0038 MDMin: 85 21:58:29 -2949.824557 0.0018 MDMin: 86 21:58:29 -2949.824559 0.0022 MDMin: 87 21:58:30 -2949.824563 0.0045 MDMin: 88 21:58:30 -2949.824565 0.0049 MDMin: 89 21:58:30 -2949.824566 0.0018 MDMin: 90 21:58:30 -2949.824568 0.0019 MDMin: 91 21:58:31 -2949.824570 0.0030 MDMin: 92 21:58:31 -2949.824573 0.0042 MDMin: 93 21:58:31 -2949.824573 0.0018 MDMin: 94 21:58:31 -2949.824575 0.0018 MDMin: 95 21:58:32 -2949.824576 0.0021 MDMin: 96 21:58:32 -2949.824578 0.0037 MDMin: 97 21:58:32 -2949.824579 0.0022 MDMin: 98 21:58:32 -2949.824580 0.0015 MDMin: 99 21:58:33 -2949.824581 0.0022 MDMin: 100 21:58:33 -2949.824584 0.0032 MDMin: 101 21:58:33 -2949.824584 0.0025 MDMin: 102 21:58:33 -2949.824585 0.0015 MDMin: 103 21:58:34 -2949.824586 0.0021 MDMin: 104 21:58:34 -2949.824588 0.0025 MDMin: 105 21:58:34 -2949.824589 0.0022 MDMin: 106 21:58:34 -2949.824589 0.0017 MDMin: 107 21:58:35 -2949.824590 0.0020 MDMin: 108 21:58:35 -2949.824591 0.0021 MDMin: 109 21:58:35 -2949.824592 0.0019 MDMin: 110 21:58:36 -2949.824593 0.0017 MDMin: 111 21:58:36 -2949.824593 0.0018 MDMin: 112 21:58:36 -2949.824594 0.0020 MDMin: 113 21:58:36 -2949.824595 0.0019 MDMin: 114 21:58:37 -2949.824596 0.0018 MDMin: 115 21:58:37 -2949.824596 0.0018 MDMin: 116 21:58:37 -2949.824597 0.0020 MDMin: 117 21:58:37 -2949.824598 0.0019 MDMin: 118 21:58:38 -2949.824598 0.0018 MDMin: 119 21:58:38 -2949.824599 0.0018 MDMin: 120 21:58:38 -2949.824599 0.0019 MDMin: 121 21:58:38 -2949.824600 0.0019 MDMin: 122 21:58:39 -2949.824600 0.0018 MDMin: 123 21:58:39 -2949.824601 0.0018 MDMin: 124 21:58:39 -2949.824601 0.0019 MDMin: 125 21:58:39 -2949.824602 0.0019 MDMin: 126 21:58:40 -2949.824602 0.0018 MDMin: 127 21:58:40 -2949.824603 0.0018 MDMin: 128 21:58:40 -2949.824603 0.0018 MDMin: 129 21:58:40 -2949.824604 0.0019 MDMin: 130 21:58:41 -2949.824604 0.0018 MDMin: 131 21:58:41 -2949.824605 0.0018 MDMin: 132 21:58:41 -2949.824605 0.0018 MDMin: 133 21:58:41 -2949.824605 0.0018 MDMin: 134 21:58:42 -2949.824606 0.0018 MDMin: 135 21:58:42 -2949.824606 0.0018 MDMin: 136 21:58:42 -2949.824607 0.0018 MDMin: 137 21:58:43 -2949.824607 0.0018 MDMin: 138 21:58:43 -2949.824607 0.0018 MDMin: 139 21:58:43 -2949.824608 0.0018 MDMin: 140 21:58:43 -2949.824608 0.0018 MDMin: 141 21:58:43 -2949.824608 0.0018 MDMin: 142 21:58:44 -2949.824609 0.0018 MDMin: 143 21:58:44 -2949.824609 0.0018 MDMin: 144 21:58:44 -2949.824610 0.0018 MDMin: 145 21:58:44 -2949.824610 0.0018 MDMin: 146 21:58:45 -2949.824610 0.0018 MDMin: 147 21:58:45 -2949.824611 0.0018 MDMin: 148 21:58:45 -2949.824611 0.0018 MDMin: 149 21:58:45 -2949.824611 0.0018 MDMin: 150 21:58:46 -2949.824611 0.0018 MDMin: 151 21:58:46 -2949.824612 0.0018 MDMin: 152 21:58:46 -2949.824612 0.0018 MDMin: 153 21:58:47 -2949.824612 0.0018 MDMin: 154 21:58:47 -2949.824613 0.0018 MDMin: 155 21:58:48 -2949.824613 0.0018 MDMin: 156 21:58:48 -2949.824613 0.0018 MDMin: 157 21:58:48 -2949.824614 0.0018 MDMin: 158 21:58:49 -2949.824614 0.0018 MDMin: 159 21:58:49 -2949.824614 0.0018 MDMin: 160 21:58:49 -2949.824614 0.0018 MDMin: 161 21:58:49 -2949.824615 0.0018 MDMin: 162 21:58:49 -2949.824615 0.0018 MDMin: 163 21:58:50 -2949.824615 0.0018 MDMin: 164 21:58:50 -2949.824615 0.0018 MDMin: 165 21:58:50 -2949.824616 0.0018 MDMin: 166 21:58:51 -2949.824616 0.0018 MDMin: 167 21:58:51 -2949.824616 0.0018 MDMin: 168 21:58:51 -2949.824616 0.0018 MDMin: 169 21:58:52 -2949.824617 0.0018 MDMin: 170 21:58:52 -2949.824617 0.0018 MDMin: 171 21:58:52 -2949.824617 0.0018 MDMin: 172 21:58:52 -2949.824617 0.0018 MDMin: 173 21:58:52 -2949.824618 0.0018 MDMin: 174 21:58:53 -2949.824618 0.0018 MDMin: 175 21:58:53 -2949.824618 0.0018 MDMin: 176 21:58:53 -2949.824618 0.0018 MDMin: 177 21:58:53 -2949.824618 0.0018 MDMin: 178 21:58:54 -2949.824618 0.0018 MDMin: 179 21:58:54 -2949.824619 0.0018 MDMin: 180 21:58:54 -2949.824619 0.0018 MDMin: 181 21:58:54 -2949.824619 0.0018 MDMin: 182 21:58:55 -2949.824619 0.0018 MDMin: 183 21:58:55 -2949.824619 0.0018 MDMin: 184 21:58:55 -2949.824619 0.0018 MDMin: 185 21:58:56 -2949.824620 0.0018 MDMin: 186 21:58:56 -2949.824620 0.0018 MDMin: 187 21:58:56 -2949.824620 0.0018 MDMin: 188 21:58:56 -2949.824620 0.0018 MDMin: 189 21:58:57 -2949.824621 0.0018 MDMin: 190 21:58:57 -2949.824620 0.0018 MDMin: 191 21:58:57 -2949.824621 0.0018 MDMin: 192 21:58:58 -2949.824621 0.0018 MDMin: 193 21:58:58 -2949.824621 0.0018 MDMin: 194 21:58:58 -2949.824621 0.0018 MDMin: 195 21:58:58 -2949.824621 0.0014 MDMin: 196 21:58:58 -2949.824621 0.0025 MDMin: 197 21:58:59 -2949.824621 0.0020 MDMin: 198 21:58:59 -2949.824622 0.0022 MDMin: 199 21:58:59 -2949.824623 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2949.822025 Iterations: 15 Function evaluations: 30 Formation Energy: 2.24587484816 Migration Energy: 1.38761795571 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 21:59:04 -4690.120852 1.1961 MDMin: 1 21:59:04 -4690.232250 1.0327 MDMin: 2 21:59:05 -4690.325462 0.5065 MDMin: 3 21:59:05 -4690.345291 0.3317 MDMin: 4 21:59:06 -4690.358682 0.2191 MDMin: 5 21:59:06 -4690.367298 0.1900 MDMin: 6 21:59:06 -4690.371884 0.3717 MDMin: 7 21:59:07 -4690.373804 0.2007 MDMin: 8 21:59:07 -4690.374877 0.1231 MDMin: 9 21:59:08 -4690.376097 0.1813 MDMin: 10 21:59:09 -4690.377094 0.2024 MDMin: 11 21:59:09 -4690.377784 0.1455 MDMin: 12 21:59:09 -4690.378337 0.0782 MDMin: 13 21:59:10 -4690.379104 0.0988 MDMin: 14 21:59:10 -4690.379796 0.1438 MDMin: 15 21:59:10 -4690.380250 0.1079 MDMin: 16 21:59:11 -4690.380573 0.0451 MDMin: 17 21:59:11 -4690.381042 0.0584 MDMin: 18 21:59:12 -4690.381556 0.1052 MDMin: 19 21:59:12 -4690.381831 0.0870 MDMin: 20 21:59:13 -4690.382018 0.0271 MDMin: 21 21:59:13 -4690.382330 0.0356 MDMin: 22 21:59:14 -4690.382681 0.0787 MDMin: 23 21:59:14 -4690.382874 0.0726 MDMin: 24 21:59:14 -4690.382984 0.0199 MDMin: 25 21:59:15 -4690.383164 0.0246 MDMin: 26 21:59:15 -4690.383407 0.0579 MDMin: 27 21:59:15 -4690.383529 0.0612 MDMin: 28 21:59:16 -4690.383601 0.0165 MDMin: 29 21:59:16 -4690.383712 0.0185 MDMin: 30 21:59:17 -4690.383862 0.0437 MDMin: 31 21:59:17 -4690.383956 0.0512 MDMin: 32 21:59:17 -4690.384004 0.0165 MDMin: 33 21:59:18 -4690.384065 0.0141 MDMin: 34 21:59:18 -4690.384164 0.0304 MDMin: 35 21:59:18 -4690.384233 0.0431 MDMin: 36 21:59:19 -4690.384272 0.0204 MDMin: 37 21:59:19 -4690.384304 0.0088 MDMin: 38 21:59:19 -4690.384370 0.0172 MDMin: 39 21:59:20 -4690.384439 0.0384 MDMin: 40 21:59:20 -4690.384470 0.0292 MDMin: 41 21:59:20 -4690.384493 0.0076 MDMin: 42 21:59:21 -4690.384531 0.0116 MDMin: 43 21:59:21 -4690.384583 0.0276 MDMin: 44 21:59:21 -4690.384613 0.0293 MDMin: 45 21:59:22 -4690.384627 0.0074 MDMin: 46 21:59:22 -4690.384654 0.0093 MDMin: 47 21:59:23 -4690.384689 0.0211 MDMin: 48 21:59:23 -4690.384715 0.0264 MDMin: 49 21:59:24 -4690.384728 0.0087 MDMin: 50 21:59:24 -4690.384743 0.0077 MDMin: 51 21:59:25 -4690.384771 0.0150 MDMin: 52 21:59:25 -4690.384791 0.0235 MDMin: 53 21:59:25 -4690.384804 0.0118 MDMin: 54 21:59:26 -4690.384813 0.0054 MDMin: 55 21:59:26 -4690.384833 0.0089 MDMin: 56 21:59:26 -4690.384855 0.0215 MDMin: 57 21:59:27 -4690.384867 0.0173 MDMin: 58 21:59:27 -4690.384874 0.0050 MDMin: 59 21:59:27 -4690.384887 0.0065 MDMin: 60 21:59:28 -4690.384906 0.0162 MDMin: 61 21:59:28 -4690.384916 0.0176 MDMin: 62 21:59:28 -4690.384923 0.0051 MDMin: 63 21:59:29 -4690.384932 0.0054 MDMin: 64 21:59:29 -4690.384947 0.0128 MDMin: 65 21:59:29 -4690.384956 0.0160 MDMin: 66 21:59:29 -4690.384961 0.0064 MDMin: 67 21:59:30 -4690.384968 0.0044 MDMin: 68 21:59:30 -4690.384978 0.0095 MDMin: 69 21:59:30 -4690.384988 0.0144 MDMin: 70 21:59:30 -4690.384992 0.0086 MDMin: 71 21:59:31 -4690.384997 0.0029 MDMin: 72 21:59:31 -4690.385005 0.0061 MDMin: 73 21:59:31 -4690.385016 0.0132 MDMin: 74 21:59:31 -4690.385021 0.0117 MDMin: 75 21:59:32 -4690.385024 0.0028 MDMin: 76 21:59:32 -4690.385030 0.0047 MDMin: 77 21:59:32 -4690.385038 0.0099 MDMin: 78 21:59:33 -4690.385044 0.0118 MDMin: 79 21:59:33 -4690.385046 0.0031 MDMin: 80 21:59:33 -4690.385050 0.0040 MDMin: 81 21:59:34 -4690.385056 0.0076 MDMin: 82 21:59:34 -4690.385062 0.0108 MDMin: 83 21:59:34 -4690.385064 0.0044 MDMin: 84 21:59:35 -4690.385067 0.0033 MDMin: 85 21:59:35 -4690.385071 0.0052 MDMin: 86 21:59:35 -4690.385077 0.0100 MDMin: 87 21:59:35 -4690.385079 0.0060 MDMin: 88 21:59:36 -4690.385081 0.0022 MDMin: 89 21:59:36 -4690.385085 0.0031 MDMin: 90 21:59:36 -4690.385090 0.0091 MDMin: 91 21:59:37 -4690.385093 0.0081 MDMin: 92 21:59:37 -4690.385095 0.0025 MDMin: 93 21:59:37 -4690.385097 0.0026 MDMin: 94 21:59:37 -4690.385102 0.0067 MDMin: 95 21:59:38 -4690.385104 0.0075 MDMin: 96 21:59:38 -4690.385106 0.0033 MDMin: 97 21:59:38 -4690.385108 0.0022 MDMin: 98 21:59:39 -4690.385110 0.0049 MDMin: 99 21:59:39 -4690.385113 0.0068 MDMin: 100 21:59:39 -4690.385115 0.0045 MDMin: 101 21:59:39 -4690.385116 0.0019 MDMin: 102 21:59:40 -4690.385118 0.0033 MDMin: 103 21:59:40 -4690.385122 0.0062 MDMin: 104 21:59:40 -4690.385123 0.0058 MDMin: 105 21:59:40 -4690.385124 0.0019 MDMin: 106 21:59:41 -4690.385126 0.0024 MDMin: 107 21:59:41 -4690.385129 0.0050 MDMin: 108 21:59:41 -4690.385130 0.0061 MDMin: 109 21:59:42 -4690.385131 0.0019 MDMin: 110 21:59:42 -4690.385132 0.0021 MDMin: 111 21:59:42 -4690.385134 0.0038 MDMin: 112 21:59:42 -4690.385136 0.0055 MDMin: 113 21:59:43 -4690.385137 0.0021 MDMin: 114 21:59:43 -4690.385138 0.0019 MDMin: 115 21:59:43 -4690.385139 0.0027 MDMin: 116 21:59:44 -4690.385141 0.0049 MDMin: 117 21:59:44 -4690.385142 0.0029 MDMin: 118 21:59:44 -4690.385143 0.0019 MDMin: 119 21:59:45 -4690.385144 0.0022 MDMin: 120 21:59:45 -4690.385145 0.0043 MDMin: 121 21:59:45 -4690.385146 0.0034 MDMin: 122 21:59:46 -4690.385147 0.0019 MDMin: 123 21:59:46 -4690.385148 0.0021 MDMin: 124 21:59:46 -4690.385149 0.0036 MDMin: 125 21:59:46 -4690.385150 0.0033 MDMin: 126 21:59:47 -4690.385151 0.0019 MDMin: 127 21:59:47 -4690.385151 0.0020 MDMin: 128 21:59:47 -4690.385153 0.0028 MDMin: 129 21:59:47 -4690.385153 0.0030 MDMin: 130 21:59:48 -4690.385154 0.0020 MDMin: 131 21:59:48 -4690.385155 0.0019 MDMin: 132 21:59:48 -4690.385155 0.0022 MDMin: 133 21:59:48 -4690.385156 0.0026 MDMin: 134 21:59:49 -4690.385157 0.0021 MDMin: 135 21:59:49 -4690.385157 0.0019 MDMin: 136 21:59:49 -4690.385158 0.0021 MDMin: 137 21:59:50 -4690.385159 0.0022 MDMin: 138 21:59:50 -4690.385160 0.0022 MDMin: 139 21:59:50 -4690.385160 0.0019 MDMin: 140 21:59:50 -4690.385161 0.0020 MDMin: 141 21:59:51 -4690.385161 0.0020 MDMin: 142 21:59:51 -4690.385162 0.0020 MDMin: 143 21:59:51 -4690.385162 0.0019 MDMin: 144 21:59:51 -4690.385163 0.0020 MDMin: 145 21:59:52 -4690.385163 0.0020 MDMin: 146 21:59:52 -4690.385164 0.0020 MDMin: 147 21:59:52 -4690.385164 0.0019 MDMin: 148 21:59:53 -4690.385165 0.0020 MDMin: 149 21:59:53 -4690.385165 0.0020 MDMin: 150 21:59:53 -4690.385166 0.0020 MDMin: 151 21:59:54 -4690.385166 0.0019 MDMin: 152 21:59:54 -4690.385167 0.0019 MDMin: 153 21:59:54 -4690.385167 0.0020 MDMin: 154 21:59:55 -4690.385168 0.0020 MDMin: 155 21:59:55 -4690.385168 0.0019 MDMin: 156 21:59:55 -4690.385168 0.0019 MDMin: 157 21:59:55 -4690.385169 0.0020 MDMin: 158 21:59:56 -4690.385169 0.0020 MDMin: 159 21:59:56 -4690.385169 0.0020 MDMin: 160 21:59:56 -4690.385170 0.0019 MDMin: 161 21:59:57 -4690.385170 0.0020 MDMin: 162 21:59:57 -4690.385171 0.0020 MDMin: 163 21:59:57 -4690.385171 0.0020 MDMin: 164 21:59:58 -4690.385171 0.0019 MDMin: 165 21:59:58 -4690.385172 0.0020 MDMin: 166 21:59:58 -4690.385172 0.0020 MDMin: 167 21:59:59 -4690.385172 0.0020 MDMin: 168 21:59:59 -4690.385173 0.0020 MDMin: 169 21:59:59 -4690.385173 0.0020 MDMin: 170 21:59:59 -4690.385173 0.0020 MDMin: 171 22:00:00 -4690.385173 0.0020 MDMin: 172 22:00:00 -4690.385174 0.0020 MDMin: 173 22:00:00 -4690.385174 0.0019 MDMin: 174 22:00:01 -4690.385175 0.0020 MDMin: 175 22:00:01 -4690.385175 0.0019 MDMin: 176 22:00:01 -4690.385175 0.0019 MDMin: 177 22:00:01 -4690.385175 0.0019 MDMin: 178 22:00:02 -4690.385176 0.0019 MDMin: 179 22:00:02 -4690.385176 0.0019 MDMin: 180 22:00:02 -4690.385176 0.0019 MDMin: 181 22:00:02 -4690.385176 0.0019 MDMin: 182 22:00:03 -4690.385177 0.0019 MDMin: 183 22:00:03 -4690.385177 0.0019 MDMin: 184 22:00:03 -4690.385177 0.0019 MDMin: 185 22:00:04 -4690.385177 0.0019 MDMin: 186 22:00:04 -4690.385178 0.0020 MDMin: 187 22:00:04 -4690.385178 0.0019 MDMin: 188 22:00:04 -4690.385178 0.0020 MDMin: 189 22:00:05 -4690.385178 0.0020 MDMin: 190 22:00:05 -4690.385179 0.0020 MDMin: 191 22:00:05 -4690.385179 0.0020 MDMin: 192 22:00:05 -4690.385179 0.0020 MDMin: 193 22:00:06 -4690.385179 0.0020 MDMin: 194 22:00:06 -4690.385180 0.0020 MDMin: 195 22:00:06 -4690.385180 0.0020 MDMin: 196 22:00:06 -4690.385180 0.0014 MDMin: 197 22:00:07 -4690.385180 0.0026 MDMin: 198 22:00:07 -4690.385180 0.0020 MDMin: 199 22:00:07 -4690.385181 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4690.382650 Iterations: 15 Function evaluations: 30 Formation Energy: 2.24403328622 Migration Energy: 1.38034600955 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4012742712250201, 2.249197483236003] [6, 1.3876179557059913, 2.2458748481640214] [7, 1.380346009547793, 2.2440332862161085] [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: [1.4012742712250201, 1.3876179557059913] Fitting Results: (array([1.36885928, 4.05187384]), 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: [1.3876179557059913, 1.380346009547793] Fitting Results: (array([1.36797798, 4.2422358 ]), 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: [1.4012742712250201, 1.3876179557059913, 1.380346009547793] Fitting Results: (array([1.36846419, 4.10712906]), array([3.01256976e-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: [2.249197483236003, 2.2458748481640214] Fitting Results: (array([2.24131079, 0.98583678]), 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: [2.2458748481640214, 2.2440332862161085] Fitting Results: (array([2.24090118, 1.07431214]), 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: [2.249197483236003, 2.2458748481640214, 2.2440332862161085] Fitting Results: (array([2.24112716, 1.01151799]), array([6.50760837e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.367977975136999, 0.0004862309346864091] Vacancy Formation Energy: [2.2409011808558796, 0.00022599536879148394] FIRE Uncertainty: 2.47578054768e-06 [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" 1.367977975136999 "source-unit" "eV" "source-std-uncert-value" 0.0004862309346864091 } "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" [ "hcp" ] } "host-a" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "host-b" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "host-c" { "source-value" 4.26089553482 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } } { "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" 2.2409011808558796 "source-unit" "eV" "source-std-uncert-value" 0.00022599536879148394 } "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" [ "hcp" ] } "host-a" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "host-b" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "host-c" { "source-value" 4.26089553482 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ru" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.705130012815603 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.6850715986899996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.26089553482 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ru" ] } } ]