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: Al Sim_LAMMPS_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_001 fcc [4.049493193626404] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 17:30:50 -854.795933 0.5534 MDMin: 1 17:31:01 -854.828398 0.4896 MDMin: 2 17:31:04 -854.900025 0.3210 MDMin: 3 17:31:19 -854.959896 0.1359 MDMin: 4 17:31:31 -854.987299 0.0483 MDMin: 5 17:31:44 -854.995251 0.0961 MDMin: 6 17:31:54 -854.996772 0.0499 MDMin: 7 17:32:02 -854.997843 0.0519 MDMin: 8 17:32:10 -854.998662 0.0581 MDMin: 9 17:32:18 -854.999169 0.0474 MDMin: 10 17:32:29 -854.999586 0.0279 MDMin: 11 17:32:38 -855.000019 0.0287 MDMin: 12 17:32:48 -855.000451 0.0292 MDMin: 13 17:32:56 -855.000818 0.0284 MDMin: 14 17:33:07 -855.001045 0.0210 MDMin: 15 17:33:15 -855.001262 0.0135 MDMin: 16 17:33:23 -855.001478 0.0142 MDMin: 17 17:33:30 -855.001710 0.0134 MDMin: 18 17:33:37 -855.001863 0.0147 MDMin: 19 17:33:44 -855.001967 0.0078 MDMin: 20 17:33:51 -855.002066 0.0069 MDMin: 21 17:33:56 -855.002187 0.0068 MDMin: 22 17:34:03 -855.002300 0.0079 MDMin: 23 17:34:10 -855.002372 0.0070 MDMin: 24 17:34:16 -855.002415 0.0049 MDMin: 25 17:34:24 -855.002465 0.0047 MDMin: 26 17:34:31 -855.002532 0.0047 MDMin: 27 17:34:38 -855.002594 0.0047 MDMin: 28 17:34:41 -855.002640 0.0045 MDMin: 29 17:34:45 -855.002654 0.0036 MDMin: 30 17:34:50 -855.002679 0.0038 MDMin: 31 17:34:55 -855.002712 0.0071 MDMin: 32 17:35:01 -855.002749 0.0099 MDMin: 33 17:35:07 -855.002782 0.0135 MDMin: 34 17:35:14 -855.002798 0.0068 MDMin: 35 17:35:18 -855.002805 0.0032 MDMin: 36 17:35:22 -855.002818 0.0030 MDMin: 37 17:35:26 -855.002831 0.0032 MDMin: 38 17:35:30 -855.002845 0.0033 MDMin: 39 17:35:34 -855.002856 0.0029 MDMin: 40 17:35:38 -855.002863 0.0029 MDMin: 41 17:35:41 -855.002871 0.0029 MDMin: 42 17:35:44 -855.002879 0.0030 MDMin: 43 17:35:48 -855.002888 0.0030 MDMin: 44 17:35:52 -855.002894 0.0029 MDMin: 45 17:35:56 -855.002901 0.0029 MDMin: 46 17:36:01 -855.002906 0.0029 MDMin: 47 17:36:05 -855.002913 0.0028 MDMin: 48 17:36:09 -855.002917 0.0028 MDMin: 49 17:36:13 -855.002923 0.0020 MDMin: 50 17:36:16 -855.002924 0.0040 MDMin: 51 17:36:20 -855.002934 0.0023 MDMin: 52 17:36:22 -855.002939 0.0039 MDMin: 53 17:36:25 -855.002946 0.0025 MDMin: 54 17:36:29 -855.002950 0.0036 MDMin: 55 17:36:31 -855.002955 0.0026 MDMin: 56 17:36:34 -855.002959 0.0033 MDMin: 57 17:36:37 -855.002962 0.0025 MDMin: 58 17:36:40 -855.002966 0.0032 MDMin: 59 17:36:43 -855.002969 0.0026 MDMin: 60 17:36:46 -855.002971 0.0031 MDMin: 61 17:36:49 -855.002974 0.0025 MDMin: 62 17:36:53 -855.002978 0.0030 MDMin: 63 17:36:56 -855.002980 0.0025 MDMin: 64 17:36:59 -855.002981 0.0029 MDMin: 65 17:37:02 -855.002983 0.0025 MDMin: 66 17:37:06 -855.002987 0.0029 MDMin: 67 17:37:09 -855.002988 0.0021 MDMin: 68 17:37:13 -855.002989 0.0028 MDMin: 69 17:37:17 -855.002991 0.0022 MDMin: 70 17:37:20 -855.002992 0.0027 MDMin: 71 17:37:23 -855.002994 0.0023 MDMin: 72 17:37:26 -855.002994 0.0026 MDMin: 73 17:37:30 -855.002996 0.0024 MDMin: 74 17:37:34 -855.002997 0.0025 MDMin: 75 17:37:37 -855.002998 0.0024 MDMin: 76 17:37:41 -855.002999 0.0025 MDMin: 77 17:37:45 -855.003001 0.0024 MDMin: 78 17:37:47 -855.003002 0.0025 MDMin: 79 17:37:50 -855.003003 0.0024 MDMin: 80 17:37:54 -855.003004 0.0024 MDMin: 81 17:37:57 -855.003005 0.0024 MDMin: 82 17:38:00 -855.003006 0.0024 MDMin: 83 17:38:03 -855.003007 0.0024 MDMin: 84 17:38:05 -855.003008 0.0024 MDMin: 85 17:38:08 -855.003009 0.0024 MDMin: 86 17:38:11 -855.003011 0.0024 MDMin: 87 17:38:13 -855.003011 0.0024 MDMin: 88 17:38:15 -855.003013 0.0021 MDMin: 89 17:38:17 -855.003013 0.0033 MDMin: 90 17:38:21 -855.003015 0.0028 MDMin: 91 17:38:24 -855.003018 0.0020 MDMin: 92 17:38:26 -855.003019 0.0039 MDMin: 93 17:38:29 -855.003021 0.0034 MDMin: 94 17:38:31 -855.003025 0.0023 MDMin: 95 17:38:34 -855.003029 0.0038 MDMin: 96 17:38:36 -855.003031 0.0033 MDMin: 97 17:38:37 -855.003035 0.0024 MDMin: 98 17:38:38 -855.003036 0.0024 MDMin: 99 17:38:40 -855.003036 0.0024 MDMin: 100 17:38:43 -855.003038 0.0022 MDMin: 101 17:38:45 -855.003038 0.0031 MDMin: 102 17:38:47 -855.003040 0.0027 MDMin: 103 17:38:48 -855.003043 0.0026 MDMin: 104 17:38:51 -855.003044 0.0022 MDMin: 105 17:38:53 -855.003044 0.0026 MDMin: 106 17:38:54 -855.003046 0.0023 MDMin: 107 17:38:55 -855.003046 0.0025 MDMin: 108 17:38:57 -855.003047 0.0024 MDMin: 109 17:38:58 -855.003048 0.0024 MDMin: 110 17:38:58 -855.003049 0.0024 MDMin: 111 17:38:59 -855.003049 0.0023 MDMin: 112 17:39:01 -855.003050 0.0024 MDMin: 113 17:39:02 -855.003051 0.0024 MDMin: 114 17:39:03 -855.003052 0.0024 MDMin: 115 17:39:04 -855.003052 0.0024 MDMin: 116 17:39:05 -855.003053 0.0022 MDMin: 117 17:39:06 -855.003054 0.0032 MDMin: 118 17:39:06 -855.003055 0.0027 MDMin: 119 17:39:07 -855.003059 0.0020 MDMin: 120 17:39:09 -855.003059 0.0040 MDMin: 121 17:39:09 -855.003060 0.0035 MDMin: 122 17:39:12 -855.003065 0.0023 MDMin: 123 17:39:14 -855.003069 0.0011 MDMin: 124 17:39:16 -855.003067 0.0047 MDMin: 125 17:39:18 -855.003069 0.0041 MDMin: 126 17:39:19 -855.003075 0.0025 MDMin: 127 17:39:20 -855.003080 0.0012 MDMin: 128 17:39:21 -855.003081 0.0047 MDMin: 129 17:39:23 -855.003083 0.0041 MDMin: 130 17:39:25 -855.003088 0.0025 MDMin: 131 17:39:26 -855.003093 0.0012 MDMin: 132 17:39:27 -855.003092 0.0047 MDMin: 133 17:39:29 -855.003095 0.0041 MDMin: 134 17:39:30 -855.003100 0.0025 MDMin: 135 17:39:32 -855.003104 0.0012 MDMin: 136 17:39:33 -855.003104 0.0047 MDMin: 137 17:39:35 -855.003106 0.0041 MDMin: 138 17:39:36 -855.003111 0.0025 MDMin: 139 17:39:37 -855.003116 0.0012 MDMin: 140 17:39:39 -855.003116 0.0047 MDMin: 141 17:39:40 -855.003119 0.0041 MDMin: 142 17:39:42 -855.003123 0.0025 MDMin: 143 17:39:44 -855.003128 0.0012 MDMin: 144 17:39:46 -855.003127 0.0047 MDMin: 145 17:39:48 -855.003129 0.0041 MDMin: 146 17:39:49 -855.003134 0.0025 MDMin: 147 17:39:50 -855.003139 0.0012 MDMin: 148 17:39:51 -855.003140 0.0047 MDMin: 149 17:39:53 -855.003142 0.0041 MDMin: 150 17:39:54 -855.003146 0.0025 MDMin: 151 17:39:55 -855.003151 0.0012 MDMin: 152 17:39:57 -855.003149 0.0047 MDMin: 153 17:39:59 -855.003151 0.0041 MDMin: 154 17:40:01 -855.003156 0.0025 MDMin: 155 17:40:03 -855.003160 0.0012 MDMin: 156 17:40:04 -855.003162 0.0007 Optimization terminated successfully. Current function value: 854.994780 Iterations: 15 Function evaluations: 30 Formation Energy: 0.96735996131315 Migration Energy: 1.0888404756586851 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:40:19 -1674.876956 0.5545 MDMin: 1 17:40:21 -1674.909499 0.4905 MDMin: 2 17:40:23 -1674.981290 0.3217 MDMin: 3 17:40:26 -1675.041271 0.1362 MDMin: 4 17:40:29 -1675.068685 0.0488 MDMin: 5 17:40:32 -1675.076666 0.0953 MDMin: 6 17:40:35 -1675.078214 0.0423 MDMin: 7 17:40:37 -1675.079352 0.0389 MDMin: 8 17:40:40 -1675.080307 0.0357 MDMin: 9 17:40:42 -1675.080950 0.0450 MDMin: 10 17:40:43 -1675.081413 0.0347 MDMin: 11 17:40:45 -1675.081810 0.0241 MDMin: 12 17:40:48 -1675.082217 0.0276 MDMin: 13 17:40:50 -1675.082608 0.0257 MDMin: 14 17:40:53 -1675.082912 0.0244 MDMin: 15 17:40:55 -1675.083157 0.0181 MDMin: 16 17:40:56 -1675.083377 0.0138 MDMin: 17 17:40:59 -1675.083625 0.0145 MDMin: 18 17:41:02 -1675.083842 0.0130 MDMin: 19 17:41:04 -1675.084022 0.0128 MDMin: 20 17:41:06 -1675.084147 0.0082 MDMin: 21 17:41:10 -1675.084292 0.0080 MDMin: 22 17:41:13 -1675.084435 0.0069 MDMin: 23 17:41:15 -1675.084575 0.0078 MDMin: 24 17:41:18 -1675.084674 0.0062 MDMin: 25 17:41:20 -1675.084752 0.0052 MDMin: 26 17:41:22 -1675.084834 0.0049 MDMin: 27 17:41:24 -1675.084927 0.0046 MDMin: 28 17:41:25 -1675.085013 0.0047 MDMin: 29 17:41:26 -1675.085075 0.0041 MDMin: 30 17:41:28 -1675.085118 0.0040 MDMin: 31 17:41:29 -1675.085171 0.0040 MDMin: 32 17:41:32 -1675.085228 0.0040 MDMin: 33 17:41:35 -1675.085286 0.0039 MDMin: 34 17:41:37 -1675.085325 0.0036 MDMin: 35 17:41:39 -1675.085354 0.0034 MDMin: 36 17:41:42 -1675.085382 0.0034 MDMin: 37 17:41:45 -1675.085422 0.0035 MDMin: 38 17:41:47 -1675.085456 0.0036 MDMin: 39 17:41:48 -1675.085489 0.0032 MDMin: 40 17:41:50 -1675.085501 0.0037 MDMin: 41 17:41:52 -1675.085523 0.0027 MDMin: 42 17:41:54 -1675.085538 0.0033 MDMin: 43 17:41:56 -1675.085562 0.0031 MDMin: 44 17:41:58 -1675.085577 0.0030 MDMin: 45 17:42:00 -1675.085592 0.0028 MDMin: 46 17:42:02 -1675.085602 0.0029 MDMin: 47 17:42:05 -1675.085617 0.0030 MDMin: 48 17:42:07 -1675.085631 0.0031 MDMin: 49 17:42:08 -1675.085645 0.0030 MDMin: 50 17:42:10 -1675.085655 0.0029 MDMin: 51 17:42:11 -1675.085665 0.0029 MDMin: 52 17:42:13 -1675.085675 0.0030 MDMin: 53 17:42:17 -1675.085685 0.0030 MDMin: 54 17:42:19 -1675.085696 0.0030 MDMin: 55 17:42:21 -1675.085704 0.0030 MDMin: 56 17:42:23 -1675.085713 0.0029 MDMin: 57 17:42:25 -1675.085720 0.0029 MDMin: 58 17:42:26 -1675.085729 0.0029 MDMin: 59 17:42:28 -1675.085735 0.0029 MDMin: 60 17:42:31 -1675.085743 0.0029 MDMin: 61 17:42:33 -1675.085747 0.0029 MDMin: 62 17:42:35 -1675.085755 0.0028 MDMin: 63 17:42:37 -1675.085759 0.0028 MDMin: 64 17:42:41 -1675.085765 0.0028 MDMin: 65 17:42:43 -1675.085769 0.0028 MDMin: 66 17:42:45 -1675.085775 0.0019 MDMin: 67 17:42:48 -1675.085776 0.0040 MDMin: 68 17:42:49 -1675.085785 0.0022 MDMin: 69 17:42:51 -1675.085791 0.0040 MDMin: 70 17:42:53 -1675.085798 0.0023 MDMin: 71 17:42:56 -1675.085802 0.0038 MDMin: 72 17:42:57 -1675.085808 0.0025 MDMin: 73 17:42:59 -1675.085812 0.0035 MDMin: 74 17:43:01 -1675.085817 0.0025 MDMin: 75 17:43:03 -1675.085820 0.0034 MDMin: 76 17:43:04 -1675.085824 0.0025 MDMin: 77 17:43:06 -1675.085827 0.0033 MDMin: 78 17:43:07 -1675.085831 0.0025 MDMin: 79 17:43:08 -1675.085834 0.0032 MDMin: 80 17:43:09 -1675.085837 0.0025 MDMin: 81 17:43:10 -1675.085839 0.0031 MDMin: 82 17:43:12 -1675.085842 0.0025 MDMin: 83 17:43:13 -1675.085844 0.0030 MDMin: 84 17:43:16 -1675.085847 0.0025 MDMin: 85 17:43:18 -1675.085849 0.0030 MDMin: 86 17:43:20 -1675.085851 0.0025 MDMin: 87 17:43:22 -1675.085854 0.0029 MDMin: 88 17:43:24 -1675.085855 0.0025 MDMin: 89 17:43:26 -1675.085857 0.0029 MDMin: 90 17:43:28 -1675.085859 0.0025 MDMin: 91 17:43:30 -1675.085862 0.0029 MDMin: 92 17:43:32 -1675.085863 0.0025 MDMin: 93 17:43:34 -1675.085865 0.0028 MDMin: 94 17:43:36 -1675.085866 0.0025 MDMin: 95 17:43:39 -1675.085869 0.0028 MDMin: 96 17:43:41 -1675.085870 0.0021 MDMin: 97 17:43:43 -1675.085870 0.0029 MDMin: 98 17:43:44 -1675.085872 0.0024 MDMin: 99 17:43:46 -1675.085874 0.0032 MDMin: 100 17:43:47 -1675.085875 0.0027 MDMin: 101 17:43:48 -1675.085878 0.0020 MDMin: 102 17:43:49 -1675.085879 0.0039 MDMin: 103 17:43:50 -1675.085880 0.0034 MDMin: 104 17:43:51 -1675.085885 0.0023 MDMin: 105 17:43:53 -1675.085888 0.0038 MDMin: 106 17:43:55 -1675.085890 0.0033 MDMin: 107 17:43:57 -1675.085893 0.0022 MDMin: 108 17:43:59 -1675.085894 0.0038 MDMin: 109 17:44:00 -1675.085896 0.0033 MDMin: 110 17:44:01 -1675.085900 0.0022 MDMin: 111 17:44:02 -1675.085903 0.0038 MDMin: 112 17:44:03 -1675.085904 0.0033 MDMin: 113 17:44:05 -1675.085908 0.0022 MDMin: 114 17:44:06 -1675.085909 0.0038 MDMin: 115 17:44:07 -1675.085911 0.0033 MDMin: 116 17:44:08 -1675.085915 0.0022 MDMin: 117 17:44:09 -1675.085917 0.0038 MDMin: 118 17:44:10 -1675.085919 0.0033 MDMin: 119 17:44:11 -1675.085923 0.0022 MDMin: 120 17:44:12 -1675.085924 0.0039 MDMin: 121 17:44:13 -1675.085926 0.0033 MDMin: 122 17:44:15 -1675.085930 0.0022 MDMin: 123 17:44:16 -1675.085932 0.0039 MDMin: 124 17:44:17 -1675.085933 0.0033 MDMin: 125 17:44:19 -1675.085937 0.0022 MDMin: 126 17:44:20 -1675.085939 0.0039 MDMin: 127 17:44:21 -1675.085940 0.0034 MDMin: 128 17:44:22 -1675.085944 0.0023 MDMin: 129 17:44:24 -1675.085946 0.0039 MDMin: 130 17:44:25 -1675.085947 0.0034 MDMin: 131 17:44:26 -1675.085951 0.0023 MDMin: 132 17:44:27 -1675.085953 0.0039 MDMin: 133 17:44:29 -1675.085954 0.0034 MDMin: 134 17:44:30 -1675.085958 0.0023 MDMin: 135 17:44:32 -1675.085960 0.0039 MDMin: 136 17:44:33 -1675.085961 0.0034 MDMin: 137 17:44:35 -1675.085965 0.0023 MDMin: 138 17:44:37 -1675.085966 0.0039 MDMin: 139 17:44:39 -1675.085968 0.0034 MDMin: 140 17:44:40 -1675.085972 0.0023 MDMin: 141 17:44:42 -1675.085973 0.0039 MDMin: 142 17:44:44 -1675.085974 0.0034 MDMin: 143 17:44:46 -1675.085978 0.0023 MDMin: 144 17:44:48 -1675.085980 0.0039 MDMin: 145 17:44:49 -1675.085981 0.0034 MDMin: 146 17:44:50 -1675.085985 0.0023 MDMin: 147 17:44:51 -1675.085986 0.0039 MDMin: 148 17:44:53 -1675.085987 0.0034 MDMin: 149 17:44:54 -1675.085991 0.0023 MDMin: 150 17:44:56 -1675.085993 0.0039 MDMin: 151 17:44:58 -1675.085994 0.0034 MDMin: 152 17:45:00 -1675.085998 0.0023 MDMin: 153 17:45:01 -1675.085999 0.0039 MDMin: 154 17:45:02 -1675.086000 0.0034 MDMin: 155 17:45:03 -1675.086004 0.0023 MDMin: 156 17:45:04 -1675.086005 0.0039 MDMin: 157 17:45:06 -1675.086007 0.0034 MDMin: 158 17:45:07 -1675.086010 0.0023 MDMin: 159 17:45:08 -1675.086011 0.0039 MDMin: 160 17:45:09 -1675.086013 0.0034 MDMin: 161 17:45:10 -1675.086016 0.0023 MDMin: 162 17:45:11 -1675.086018 0.0039 MDMin: 163 17:45:13 -1675.086019 0.0034 MDMin: 164 17:45:14 -1675.086023 0.0023 MDMin: 165 17:45:15 -1675.086023 0.0039 MDMin: 166 17:45:16 -1675.086025 0.0034 MDMin: 167 17:45:17 -1675.086028 0.0023 MDMin: 168 17:45:18 -1675.086030 0.0039 MDMin: 169 17:45:19 -1675.086031 0.0034 MDMin: 170 17:45:21 -1675.086034 0.0023 MDMin: 171 17:45:23 -1675.086035 0.0039 MDMin: 172 17:45:25 -1675.086036 0.0034 MDMin: 173 17:45:26 -1675.086040 0.0023 MDMin: 174 17:45:28 -1675.086041 0.0039 MDMin: 175 17:45:29 -1675.086043 0.0034 MDMin: 176 17:45:32 -1675.086046 0.0023 MDMin: 177 17:45:34 -1675.086046 0.0039 MDMin: 178 17:45:36 -1675.086048 0.0034 MDMin: 179 17:45:37 -1675.086051 0.0023 MDMin: 180 17:45:39 -1675.086053 0.0039 MDMin: 181 17:45:41 -1675.086054 0.0034 MDMin: 182 17:45:42 -1675.086057 0.0023 MDMin: 183 17:45:44 -1675.086057 0.0039 MDMin: 184 17:45:45 -1675.086059 0.0034 MDMin: 185 17:45:47 -1675.086062 0.0023 MDMin: 186 17:45:48 -1675.086064 0.0039 MDMin: 187 17:45:49 -1675.086065 0.0034 MDMin: 188 17:45:52 -1675.086068 0.0023 MDMin: 189 17:45:53 -1675.086068 0.0040 MDMin: 190 17:45:55 -1675.086070 0.0034 MDMin: 191 17:45:57 -1675.086073 0.0023 MDMin: 192 17:45:58 -1675.086074 0.0040 MDMin: 193 17:45:59 -1675.086076 0.0034 MDMin: 194 17:46:00 -1675.086079 0.0023 MDMin: 195 17:46:02 -1675.086079 0.0040 MDMin: 196 17:46:03 -1675.086080 0.0034 MDMin: 197 17:46:05 -1675.086084 0.0023 MDMin: 198 17:46:06 -1675.086085 0.0040 MDMin: 199 17:46:08 -1675.086086 0.0034 MDMin: 200 17:46:09 -1675.086089 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1675.077594 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9665548833659159 Migration Energy: 1.0869847751434918 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:46:20 -2898.275566 0.5541 MDMin: 1 17:46:23 -2898.308107 0.4902 MDMin: 2 17:46:25 -2898.379909 0.3215 MDMin: 3 17:46:27 -2898.439922 0.1361 MDMin: 4 17:46:30 -2898.467365 0.0486 MDMin: 5 17:46:33 -2898.475365 0.0951 MDMin: 6 17:46:36 -2898.476930 0.0422 MDMin: 7 17:46:38 -2898.478079 0.0391 MDMin: 8 17:46:40 -2898.479051 0.0357 MDMin: 9 17:46:41 -2898.479709 0.0451 MDMin: 10 17:46:42 -2898.480179 0.0348 MDMin: 11 17:46:44 -2898.480586 0.0242 MDMin: 12 17:46:45 -2898.481003 0.0278 MDMin: 13 17:46:48 -2898.481408 0.0259 MDMin: 14 17:46:51 -2898.481722 0.0246 MDMin: 15 17:46:52 -2898.481976 0.0181 MDMin: 16 17:46:55 -2898.482206 0.0135 MDMin: 17 17:46:57 -2898.482469 0.0143 MDMin: 18 17:46:59 -2898.482701 0.0126 MDMin: 19 17:47:02 -2898.482898 0.0128 MDMin: 20 17:47:03 -2898.483037 0.0083 MDMin: 21 17:47:05 -2898.483195 0.0082 MDMin: 22 17:47:06 -2898.483356 0.0074 MDMin: 23 17:47:08 -2898.483515 0.0082 MDMin: 24 17:47:09 -2898.483634 0.0070 MDMin: 25 17:47:11 -2898.483726 0.0055 MDMin: 26 17:47:12 -2898.483823 0.0051 MDMin: 27 17:47:14 -2898.483932 0.0049 MDMin: 28 17:47:16 -2898.484038 0.0051 MDMin: 29 17:47:17 -2898.484118 0.0048 MDMin: 30 17:47:19 -2898.484175 0.0040 MDMin: 31 17:47:20 -2898.484240 0.0040 MDMin: 32 17:47:22 -2898.484313 0.0040 MDMin: 33 17:47:23 -2898.484389 0.0042 MDMin: 34 17:47:25 -2898.484445 0.0043 MDMin: 35 17:47:26 -2898.484487 0.0034 MDMin: 36 17:47:28 -2898.484526 0.0035 MDMin: 37 17:47:29 -2898.484579 0.0035 MDMin: 38 17:47:30 -2898.484629 0.0036 MDMin: 39 17:47:32 -2898.484675 0.0038 MDMin: 40 17:47:34 -2898.484699 0.0030 MDMin: 41 17:47:37 -2898.484727 0.0031 MDMin: 42 17:47:40 -2898.484755 0.0032 MDMin: 43 17:47:43 -2898.484791 0.0033 MDMin: 44 17:47:45 -2898.484815 0.0029 MDMin: 45 17:47:47 -2898.484837 0.0022 MDMin: 46 17:47:49 -2898.484853 0.0036 MDMin: 47 17:47:50 -2898.484880 0.0029 MDMin: 48 17:47:53 -2898.484900 0.0033 MDMin: 49 17:47:54 -2898.484923 0.0029 MDMin: 50 17:47:56 -2898.484937 0.0029 MDMin: 51 17:47:57 -2898.484954 0.0029 MDMin: 52 17:47:59 -2898.484970 0.0031 MDMin: 53 17:48:00 -2898.484988 0.0031 MDMin: 54 17:48:02 -2898.485004 0.0030 MDMin: 55 17:48:03 -2898.485018 0.0029 MDMin: 56 17:48:05 -2898.485030 0.0029 MDMin: 57 17:48:06 -2898.485043 0.0030 MDMin: 58 17:48:08 -2898.485056 0.0031 MDMin: 59 17:48:09 -2898.485069 0.0030 MDMin: 60 17:48:10 -2898.485082 0.0030 MDMin: 61 17:48:12 -2898.485091 0.0029 MDMin: 62 17:48:14 -2898.485103 0.0030 MDMin: 63 17:48:16 -2898.485111 0.0030 MDMin: 64 17:48:17 -2898.485122 0.0029 MDMin: 65 17:48:19 -2898.485129 0.0029 MDMin: 66 17:48:20 -2898.485139 0.0029 MDMin: 67 17:48:22 -2898.485145 0.0029 MDMin: 68 17:48:23 -2898.485154 0.0029 MDMin: 69 17:48:25 -2898.485159 0.0029 MDMin: 70 17:48:26 -2898.485168 0.0018 MDMin: 71 17:48:27 -2898.485171 0.0040 MDMin: 72 17:48:29 -2898.485182 0.0021 MDMin: 73 17:48:30 -2898.485188 0.0038 MDMin: 74 17:48:32 -2898.485196 0.0023 MDMin: 75 17:48:34 -2898.485199 0.0035 MDMin: 76 17:48:36 -2898.485207 0.0021 MDMin: 77 17:48:38 -2898.485211 0.0038 MDMin: 78 17:48:39 -2898.485219 0.0022 MDMin: 79 17:48:41 -2898.485223 0.0038 MDMin: 80 17:48:43 -2898.485231 0.0022 MDMin: 81 17:48:45 -2898.485234 0.0037 MDMin: 82 17:48:48 -2898.485241 0.0022 MDMin: 83 17:48:51 -2898.485245 0.0038 MDMin: 84 17:48:53 -2898.485252 0.0022 MDMin: 85 17:48:56 -2898.485254 0.0038 MDMin: 86 17:48:58 -2898.485261 0.0023 MDMin: 87 17:49:00 -2898.485265 0.0038 MDMin: 88 17:49:02 -2898.485271 0.0024 MDMin: 89 17:49:04 -2898.485274 0.0037 MDMin: 90 17:49:07 -2898.485279 0.0024 MDMin: 91 17:49:09 -2898.485283 0.0036 MDMin: 92 17:49:11 -2898.485288 0.0025 MDMin: 93 17:49:13 -2898.485290 0.0035 MDMin: 94 17:49:15 -2898.485294 0.0025 MDMin: 95 17:49:17 -2898.485297 0.0034 MDMin: 96 17:49:19 -2898.485301 0.0021 MDMin: 97 17:49:20 -2898.485301 0.0030 MDMin: 98 17:49:22 -2898.485304 0.0023 MDMin: 99 17:49:23 -2898.485305 0.0034 MDMin: 100 17:49:25 -2898.485309 0.0025 MDMin: 101 17:49:27 -2898.485313 0.0032 MDMin: 102 17:49:29 -2898.485315 0.0021 MDMin: 103 17:49:31 -2898.485315 0.0030 MDMin: 104 17:49:32 -2898.485318 0.0023 MDMin: 105 17:49:34 -2898.485319 0.0033 MDMin: 106 17:49:35 -2898.485322 0.0026 MDMin: 107 17:49:37 -2898.485325 0.0030 MDMin: 108 17:49:38 -2898.485327 0.0021 MDMin: 109 17:49:40 -2898.485327 0.0029 MDMin: 110 17:49:42 -2898.485330 0.0022 MDMin: 111 17:49:43 -2898.485330 0.0027 MDMin: 112 17:49:45 -2898.485332 0.0022 MDMin: 113 17:49:46 -2898.485333 0.0034 MDMin: 114 17:49:48 -2898.485335 0.0027 MDMin: 115 17:49:50 -2898.485338 0.0018 MDMin: 116 17:49:51 -2898.485338 0.0041 MDMin: 117 17:49:53 -2898.485341 0.0033 MDMin: 118 17:49:55 -2898.485345 0.0020 MDMin: 119 17:49:58 -2898.485348 0.0041 MDMin: 120 17:50:01 -2898.485350 0.0035 MDMin: 121 17:50:03 -2898.485354 0.0022 MDMin: 122 17:50:05 -2898.485355 0.0039 MDMin: 123 17:50:07 -2898.485357 0.0034 MDMin: 124 17:50:08 -2898.485361 0.0022 MDMin: 125 17:50:10 -2898.485363 0.0038 MDMin: 126 17:50:11 -2898.485365 0.0033 MDMin: 127 17:50:12 -2898.485368 0.0022 MDMin: 128 17:50:14 -2898.485369 0.0038 MDMin: 129 17:50:15 -2898.485371 0.0033 MDMin: 130 17:50:17 -2898.485375 0.0035 MDMin: 131 17:50:18 -2898.485376 0.0038 MDMin: 132 17:50:20 -2898.485378 0.0035 MDMin: 133 17:50:22 -2898.485381 0.0025 MDMin: 134 17:50:25 -2898.485381 0.0034 MDMin: 135 17:50:27 -2898.485382 0.0034 MDMin: 136 17:50:28 -2898.485385 0.0034 MDMin: 137 17:50:30 -2898.485386 0.0033 MDMin: 138 17:50:31 -2898.485387 0.0028 MDMin: 139 17:50:33 -2898.485390 0.0034 MDMin: 140 17:50:34 -2898.485391 0.0022 MDMin: 141 17:50:36 -2898.485391 0.0026 MDMin: 142 17:50:37 -2898.485392 0.0033 MDMin: 143 17:50:39 -2898.485393 0.0034 MDMin: 144 17:50:40 -2898.485394 0.0026 MDMin: 145 17:50:42 -2898.485396 0.0033 MDMin: 146 17:50:45 -2898.485396 0.0036 MDMin: 147 17:50:47 -2898.485397 0.0031 MDMin: 148 17:50:49 -2898.485401 0.0033 MDMin: 149 17:50:52 -2898.485402 0.0035 MDMin: 150 17:50:54 -2898.485403 0.0030 MDMin: 151 17:50:56 -2898.485406 0.0033 MDMin: 152 17:50:58 -2898.485406 0.0035 MDMin: 153 17:51:00 -2898.485407 0.0031 MDMin: 154 17:51:02 -2898.485410 0.0033 MDMin: 155 17:51:04 -2898.485411 0.0035 MDMin: 156 17:51:05 -2898.485413 0.0031 MDMin: 157 17:51:07 -2898.485416 0.0033 MDMin: 158 17:51:09 -2898.485416 0.0035 MDMin: 159 17:51:11 -2898.485417 0.0031 MDMin: 160 17:51:13 -2898.485420 0.0033 MDMin: 161 17:51:14 -2898.485421 0.0035 MDMin: 162 17:51:16 -2898.485422 0.0031 MDMin: 163 17:51:18 -2898.485425 0.0033 MDMin: 164 17:51:20 -2898.485425 0.0035 MDMin: 165 17:51:22 -2898.485426 0.0031 MDMin: 166 17:51:24 -2898.485429 0.0033 MDMin: 167 17:51:25 -2898.485430 0.0032 MDMin: 168 17:51:27 -2898.485431 0.0028 MDMin: 169 17:51:28 -2898.485433 0.0030 MDMin: 170 17:51:30 -2898.485434 0.0024 MDMin: 171 17:51:32 -2898.485435 0.0031 MDMin: 172 17:51:35 -2898.485436 0.0025 MDMin: 173 17:51:36 -2898.485437 0.0031 MDMin: 174 17:51:38 -2898.485438 0.0024 MDMin: 175 17:51:40 -2898.485439 0.0031 MDMin: 176 17:51:42 -2898.485440 0.0025 MDMin: 177 17:51:44 -2898.485441 0.0031 MDMin: 178 17:51:46 -2898.485442 0.0021 MDMin: 179 17:51:47 -2898.485442 0.0027 MDMin: 180 17:51:49 -2898.485443 0.0023 MDMin: 181 17:51:50 -2898.485443 0.0025 MDMin: 182 17:51:52 -2898.485444 0.0027 MDMin: 183 17:51:53 -2898.485445 0.0024 MDMin: 184 17:51:55 -2898.485445 0.0024 MDMin: 185 17:51:56 -2898.485446 0.0028 MDMin: 186 17:51:58 -2898.485446 0.0023 MDMin: 187 17:51:59 -2898.485447 0.0024 MDMin: 188 17:52:02 -2898.485447 0.0028 MDMin: 189 17:52:03 -2898.485448 0.0023 MDMin: 190 17:52:06 -2898.485448 0.0024 MDMin: 191 17:52:07 -2898.485449 0.0028 MDMin: 192 17:52:09 -2898.485449 0.0023 MDMin: 193 17:52:11 -2898.485450 0.0025 MDMin: 194 17:52:12 -2898.485450 0.0023 MDMin: 195 17:52:13 -2898.485451 0.0024 MDMin: 196 17:52:15 -2898.485451 0.0027 MDMin: 197 17:52:17 -2898.485452 0.0023 MDMin: 198 17:52:20 -2898.485452 0.0024 MDMin: 199 17:52:22 -2898.485453 0.0028 MDMin: 200 17:52:25 -2898.485453 0.0024 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2898.476973 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9662792517979142 Migration Energy: 1.0861429965721072 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0888404756586851, 0.96735996131315] [5, 1.0869847751434918, 0.9665548833659159] [6, 1.0861429965721072, 0.9662792517979142] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.0888404756586851, 1.0869847751434918] Fitting Results: (array([1.08503781, 0.24337056]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0869847751434918, 1.0861429965721072] Fitting Results: (array([1.08498671, 0.24975848]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0888404756586851, 1.0869847751434918, 1.0861429965721072] Fitting Results: (array([1.08501533, 0.24499499]), array([1.41543777e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.96735996131315, 0.9665548833659159] Fitting Results: (array([0.96571021, 0.10558399]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9665548833659159, 0.9662792517979142] Fitting Results: (array([0.96590064, 0.08178079]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96735996131315, 0.9665548833659159, 0.9662792517979142] Fitting Results: (array([0.96579396, 0.09953089]), array([1.96536293e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.0849867073257, 2.8627529752967007e-05] Vacancy Formation Energy: [0.9659006370067029, 0.0001066743154188865] 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" 1.0849867073257 "source-unit" "eV" "source-std-uncert-value" 2.8627529752967007e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.9659006370067029 "source-unit" "eV" "source-std-uncert-value" 0.0001066743154188865 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.44393694209931 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049493193626404 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]