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 MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 fcc [4.070949114859104] 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 16:45:04 -857.615988 0.6335 MDMin: 1 16:45:04 -857.651243 0.5281 MDMin: 2 16:45:05 -857.715948 0.2769 MDMin: 3 16:45:05 -857.748744 0.0927 MDMin: 4 16:45:06 -857.757585 0.0679 MDMin: 5 16:45:06 -857.760554 0.0416 MDMin: 6 16:45:07 -857.761615 0.0314 MDMin: 7 16:45:07 -857.762181 0.0338 MDMin: 8 16:45:08 -857.762481 0.0482 MDMin: 9 16:45:09 -857.762590 0.0122 MDMin: 10 16:45:09 -857.762703 0.0139 MDMin: 11 16:45:10 -857.762819 0.0204 MDMin: 12 16:45:10 -857.762905 0.0524 MDMin: 13 16:45:10 -857.762935 0.0339 MDMin: 14 16:45:11 -857.762950 0.0043 MDMin: 15 16:45:11 -857.762973 0.0044 MDMin: 16 16:45:12 -857.763000 0.0076 MDMin: 17 16:45:13 -857.763025 0.0174 MDMin: 18 16:45:13 -857.763044 0.0716 MDMin: 19 16:45:14 -857.763046 0.0305 MDMin: 20 16:45:15 -857.763051 0.0227 MDMin: 21 16:45:16 -857.763053 0.0040 MDMin: 22 16:45:16 -857.763056 0.0042 MDMin: 23 16:45:17 -857.763061 0.0050 MDMin: 24 16:45:17 -857.763066 0.0147 MDMin: 25 16:45:18 -857.763070 0.0290 MDMin: 26 16:45:19 -857.763070 0.0071 MDMin: 27 16:45:19 -857.763072 0.0101 MDMin: 28 16:45:19 -857.763073 0.0084 MDMin: 29 16:45:19 -857.763073 0.0123 MDMin: 30 16:45:20 -857.763073 0.0067 MDMin: 31 16:45:21 -857.763073 0.0078 MDMin: 32 16:45:22 -857.763073 0.0062 MDMin: 33 16:45:23 -857.763073 0.0103 MDMin: 34 16:45:23 -857.763073 0.0072 MDMin: 35 16:45:24 -857.763072 0.0072 MDMin: 36 16:45:25 -857.763071 0.0049 MDMin: 37 16:45:26 -857.763070 0.0074 MDMin: 38 16:45:27 -857.763069 0.0065 MDMin: 39 16:45:28 -857.763068 0.0085 MDMin: 40 16:45:29 -857.763067 0.0047 MDMin: 41 16:45:30 -857.763066 0.0055 MDMin: 42 16:45:32 -857.763064 0.0050 MDMin: 43 16:45:33 -857.763062 0.0080 MDMin: 44 16:45:34 -857.763061 0.0054 MDMin: 45 16:45:34 -857.763059 0.0052 MDMin: 46 16:45:35 -857.763057 0.0040 MDMin: 47 16:45:37 -857.763055 0.0058 MDMin: 48 16:45:38 -857.763053 0.0053 MDMin: 49 16:45:40 -857.763051 0.0065 MDMin: 50 16:45:42 -857.763050 0.0039 MDMin: 51 16:45:43 -857.763048 0.0045 MDMin: 52 16:45:45 -857.763045 0.0041 MDMin: 53 16:45:46 -857.763043 0.0062 MDMin: 54 16:45:48 -857.763040 0.0045 MDMin: 55 16:45:49 -857.763038 0.0045 MDMin: 56 16:45:50 -857.763036 0.0035 MDMin: 57 16:45:52 -857.763034 0.0046 MDMin: 58 16:45:52 -857.763031 0.0043 MDMin: 59 16:45:54 -857.763028 0.0053 MDMin: 60 16:45:56 -857.763026 0.0036 MDMin: 61 16:45:57 -857.763024 0.0039 MDMin: 62 16:45:57 -857.763021 0.0035 MDMin: 63 16:45:57 -857.763018 0.0047 MDMin: 64 16:45:58 -857.763016 0.0039 MDMin: 65 16:45:59 -857.763013 0.0042 MDMin: 66 16:46:00 -857.763011 0.0033 MDMin: 67 16:46:02 -857.763008 0.0038 MDMin: 68 16:46:02 -857.763005 0.0035 MDMin: 69 16:46:03 -857.763003 0.0043 MDMin: 70 16:46:04 -857.763000 0.0034 MDMin: 71 16:46:05 -857.762998 0.0036 MDMin: 72 16:46:06 -857.762995 0.0031 MDMin: 73 16:46:08 -857.762992 0.0037 MDMin: 74 16:46:08 -857.762989 0.0033 MDMin: 75 16:46:10 -857.762986 0.0037 MDMin: 76 16:46:10 -857.762984 0.0031 MDMin: 77 16:46:11 -857.762981 0.0034 MDMin: 78 16:46:12 -857.762978 0.0030 MDMin: 79 16:46:13 -857.762975 0.0035 MDMin: 80 16:46:14 -857.762972 0.0030 MDMin: 81 16:46:15 -857.762970 0.0033 MDMin: 82 16:46:16 -857.762967 0.0029 MDMin: 83 16:46:17 -857.762964 0.0032 MDMin: 84 16:46:17 -857.762961 0.0028 MDMin: 85 16:46:18 -857.762958 0.0032 MDMin: 86 16:46:19 -857.762955 0.0028 MDMin: 87 16:46:20 -857.762953 0.0031 MDMin: 88 16:46:22 -857.762950 0.0027 MDMin: 89 16:46:24 -857.762947 0.0030 MDMin: 90 16:46:26 -857.762944 0.0027 MDMin: 91 16:46:27 -857.762941 0.0029 MDMin: 92 16:46:29 -857.762938 0.0026 MDMin: 93 16:46:31 -857.762935 0.0029 MDMin: 94 16:46:32 -857.762933 0.0026 MDMin: 95 16:46:33 -857.762930 0.0028 MDMin: 96 16:46:35 -857.762927 0.0025 MDMin: 97 16:46:36 -857.762924 0.0027 MDMin: 98 16:46:38 -857.762921 0.0025 MDMin: 99 16:46:38 -857.762918 0.0027 MDMin: 100 16:46:41 -857.762915 0.0024 MDMin: 101 16:46:42 -857.762912 0.0026 MDMin: 102 16:46:43 -857.762910 0.0024 MDMin: 103 16:46:45 -857.762907 0.0025 MDMin: 104 16:46:47 -857.762904 0.0023 MDMin: 105 16:46:48 -857.762901 0.0025 MDMin: 106 16:46:50 -857.762898 0.0023 MDMin: 107 16:46:51 -857.762895 0.0024 MDMin: 108 16:46:52 -857.762892 0.0023 MDMin: 109 16:46:53 -857.762890 0.0024 MDMin: 110 16:46:54 -857.762887 0.0022 MDMin: 111 16:46:56 -857.762884 0.0023 MDMin: 112 16:46:57 -857.762881 0.0022 MDMin: 113 16:46:58 -857.762878 0.0023 MDMin: 114 16:46:59 -857.762875 0.0021 MDMin: 115 16:47:00 -857.762873 0.0022 MDMin: 116 16:47:02 -857.762870 0.0021 MDMin: 117 16:47:03 -857.762867 0.0022 MDMin: 118 16:47:04 -857.762864 0.0021 MDMin: 119 16:47:05 -857.762861 0.0022 MDMin: 120 16:47:06 -857.762859 0.0020 MDMin: 121 16:47:08 -857.762856 0.0021 MDMin: 122 16:47:09 -857.762853 0.0020 MDMin: 123 16:47:10 -857.762850 0.0021 MDMin: 124 16:47:11 -857.762847 0.0020 MDMin: 125 16:47:12 -857.762845 0.0020 MDMin: 126 16:47:12 -857.762842 0.0019 MDMin: 127 16:47:13 -857.762839 0.0020 MDMin: 128 16:47:13 -857.762836 0.0019 MDMin: 129 16:47:15 -857.762834 0.0019 MDMin: 130 16:47:16 -857.762831 0.0019 MDMin: 131 16:47:17 -857.762828 0.0019 MDMin: 132 16:47:18 -857.762825 0.0018 MDMin: 133 16:47:20 -857.762823 0.0019 MDMin: 134 16:47:21 -857.762820 0.0018 MDMin: 135 16:47:22 -857.762817 0.0018 MDMin: 136 16:47:24 -857.762815 0.0018 MDMin: 137 16:47:24 -857.762812 0.0018 MDMin: 138 16:47:25 -857.762809 0.0018 MDMin: 139 16:47:26 -857.762807 0.0018 MDMin: 140 16:47:27 -857.762804 0.0017 MDMin: 141 16:47:28 -857.762801 0.0017 MDMin: 142 16:47:28 -857.762799 0.0017 MDMin: 143 16:47:29 -857.762796 0.0017 MDMin: 144 16:47:30 -857.762793 0.0017 MDMin: 145 16:47:31 -857.762791 0.0017 MDMin: 146 16:47:33 -857.762788 0.0016 MDMin: 147 16:47:33 -857.762785 0.0016 MDMin: 148 16:47:34 -857.762783 0.0016 MDMin: 149 16:47:34 -857.762779 0.0023 MDMin: 150 16:47:35 -857.762776 0.0021 MDMin: 151 16:47:37 -857.762773 0.0032 MDMin: 152 16:47:38 -857.762771 0.0017 MDMin: 153 16:47:39 -857.762769 0.0019 MDMin: 154 16:47:40 -857.762766 0.0017 MDMin: 155 16:47:41 -857.762763 0.0024 MDMin: 156 16:47:42 -857.762760 0.0019 MDMin: 157 16:47:43 -857.762757 0.0027 MDMin: 158 16:47:45 -857.762755 0.0017 MDMin: 159 16:47:46 -857.762753 0.0021 MDMin: 160 16:47:47 -857.762750 0.0017 MDMin: 161 16:47:49 -857.762747 0.0024 MDMin: 162 16:47:50 -857.762745 0.0018 MDMin: 163 16:47:51 -857.762742 0.0025 MDMin: 164 16:47:52 -857.762740 0.0017 MDMin: 165 16:47:53 -857.762737 0.0021 MDMin: 166 16:47:55 -857.762735 0.0016 MDMin: 167 16:47:56 -857.762732 0.0023 MDMin: 168 16:47:56 -857.762730 0.0017 MDMin: 169 16:47:57 -857.762727 0.0023 MDMin: 170 16:47:58 -857.762725 0.0016 MDMin: 171 16:47:59 -857.762722 0.0021 MDMin: 172 16:48:00 -857.762720 0.0016 MDMin: 173 16:48:01 -857.762717 0.0022 MDMin: 174 16:48:02 -857.762715 0.0016 MDMin: 175 16:48:03 -857.762712 0.0022 MDMin: 176 16:48:04 -857.762710 0.0016 MDMin: 177 16:48:05 -857.762707 0.0021 MDMin: 178 16:48:06 -857.762706 0.0015 MDMin: 179 16:48:08 -857.762703 0.0021 MDMin: 180 16:48:09 -857.762701 0.0015 MDMin: 181 16:48:09 -857.762698 0.0021 MDMin: 182 16:48:10 -857.762696 0.0015 MDMin: 183 16:48:11 -857.762693 0.0021 MDMin: 184 16:48:11 -857.762691 0.0015 MDMin: 185 16:48:12 -857.762688 0.0020 MDMin: 186 16:48:13 -857.762687 0.0015 MDMin: 187 16:48:14 -857.762684 0.0020 MDMin: 188 16:48:16 -857.762682 0.0015 MDMin: 189 16:48:16 -857.762679 0.0020 MDMin: 190 16:48:17 -857.762677 0.0014 MDMin: 191 16:48:17 -857.762675 0.0020 MDMin: 192 16:48:19 -857.762673 0.0014 MDMin: 193 16:48:20 -857.762670 0.0020 MDMin: 194 16:48:21 -857.762668 0.0014 MDMin: 195 16:48:22 -857.762665 0.0019 MDMin: 196 16:48:23 -857.762664 0.0014 MDMin: 197 16:48:24 -857.762661 0.0019 MDMin: 198 16:48:25 -857.762659 0.0014 MDMin: 199 16:48:26 -857.762657 0.0019 MDMin: 200 16:48:27 -857.762655 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 857.760485 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7044251789507143 Migration Energy: 0.6614914235950664 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:48:33 -1679.681969 0.6372 MDMin: 1 16:48:34 -1679.717528 0.5318 MDMin: 2 16:48:36 -1679.782943 0.2770 MDMin: 3 16:48:37 -1679.816164 0.0930 MDMin: 4 16:48:38 -1679.825287 0.0670 MDMin: 5 16:48:40 -1679.828557 0.0402 MDMin: 6 16:48:41 -1679.829859 0.0385 MDMin: 7 16:48:43 -1679.830591 0.0571 MDMin: 8 16:48:45 -1679.830999 0.0713 MDMin: 9 16:48:47 -1679.831155 0.0210 MDMin: 10 16:48:49 -1679.831333 0.0202 MDMin: 11 16:48:50 -1679.831513 0.0319 MDMin: 12 16:48:51 -1679.831652 0.0740 MDMin: 13 16:48:52 -1679.831697 0.0385 MDMin: 14 16:48:53 -1679.831723 0.0058 MDMin: 15 16:48:55 -1679.831760 0.0055 MDMin: 16 16:48:56 -1679.831804 0.0118 MDMin: 17 16:48:57 -1679.831842 0.0312 MDMin: 18 16:48:57 -1679.831860 0.0755 MDMin: 19 16:48:59 -1679.831862 0.0402 MDMin: 20 16:49:00 -1679.831868 0.0213 MDMin: 21 16:49:01 -1679.831871 0.0056 MDMin: 22 16:49:02 -1679.831876 0.0057 MDMin: 23 16:49:04 -1679.831882 0.0065 MDMin: 24 16:49:05 -1679.831889 0.0187 MDMin: 25 16:49:06 -1679.831892 0.0250 MDMin: 26 16:49:07 -1679.831893 0.0078 MDMin: 27 16:49:09 -1679.831895 0.0093 MDMin: 28 16:49:10 -1679.831897 0.0077 MDMin: 29 16:49:10 -1679.831898 0.0128 MDMin: 30 16:49:12 -1679.831899 0.0082 MDMin: 31 16:49:13 -1679.831900 0.0081 MDMin: 32 16:49:14 -1679.831900 0.0058 MDMin: 33 16:49:15 -1679.831901 0.0092 MDMin: 34 16:49:17 -1679.831901 0.0081 MDMin: 35 16:49:18 -1679.831901 0.0097 MDMin: 36 16:49:19 -1679.831901 0.0056 MDMin: 37 16:49:20 -1679.831901 0.0069 MDMin: 38 16:49:21 -1679.831900 0.0062 MDMin: 39 16:49:23 -1679.831900 0.0099 MDMin: 40 16:49:24 -1679.831899 0.0064 MDMin: 41 16:49:26 -1679.831898 0.0064 MDMin: 42 16:49:27 -1679.831897 0.0049 MDMin: 43 16:49:28 -1679.831896 0.0075 MDMin: 44 16:49:30 -1679.831895 0.0066 MDMin: 45 16:49:31 -1679.831894 0.0079 MDMin: 46 16:49:32 -1679.831893 0.0047 MDMin: 47 16:49:33 -1679.831892 0.0057 MDMin: 48 16:49:33 -1679.831890 0.0052 MDMin: 49 16:49:34 -1679.831888 0.0082 MDMin: 50 16:49:36 -1679.831887 0.0055 MDMin: 51 16:49:37 -1679.831885 0.0055 MDMin: 52 16:49:38 -1679.831884 0.0043 MDMin: 53 16:49:40 -1679.831882 0.0063 MDMin: 54 16:49:41 -1679.831880 0.0056 MDMin: 55 16:49:42 -1679.831878 0.0067 MDMin: 56 16:49:43 -1679.831876 0.0042 MDMin: 57 16:49:44 -1679.831874 0.0050 MDMin: 58 16:49:45 -1679.831872 0.0045 MDMin: 59 16:49:47 -1679.831869 0.0068 MDMin: 60 16:49:48 -1679.831868 0.0048 MDMin: 61 16:49:49 -1679.831866 0.0049 MDMin: 62 16:49:50 -1679.831863 0.0039 MDMin: 63 16:49:51 -1679.831861 0.0053 MDMin: 64 16:49:52 -1679.831858 0.0047 MDMin: 65 16:49:52 -1679.831856 0.0058 MDMin: 66 16:49:53 -1679.831854 0.0039 MDMin: 67 16:49:54 -1679.831851 0.0048 MDMin: 68 16:49:55 -1679.831849 0.0042 MDMin: 69 16:49:56 -1679.831846 0.0060 MDMin: 70 16:49:58 -1679.831844 0.0041 MDMin: 71 16:49:59 -1679.831841 0.0046 MDMin: 72 16:50:00 -1679.831839 0.0036 MDMin: 73 16:50:01 -1679.831836 0.0046 MDMin: 74 16:50:02 -1679.831834 0.0039 MDMin: 75 16:50:03 -1679.831831 0.0048 MDMin: 76 16:50:04 -1679.831829 0.0036 MDMin: 77 16:50:06 -1679.831826 0.0041 MDMin: 78 16:50:07 -1679.831823 0.0035 MDMin: 79 16:50:08 -1679.831820 0.0044 MDMin: 80 16:50:10 -1679.831818 0.0036 MDMin: 81 16:50:11 -1679.831815 0.0041 MDMin: 82 16:50:12 -1679.831813 0.0033 MDMin: 83 16:50:13 -1679.831810 0.0039 MDMin: 84 16:50:14 -1679.831807 0.0034 MDMin: 85 16:50:15 -1679.831804 0.0040 MDMin: 86 16:50:16 -1679.831801 0.0032 MDMin: 87 16:50:17 -1679.831799 0.0037 MDMin: 88 16:50:18 -1679.831796 0.0031 MDMin: 89 16:50:19 -1679.831793 0.0037 MDMin: 90 16:50:20 -1679.831790 0.0032 MDMin: 91 16:50:22 -1679.831788 0.0036 MDMin: 92 16:50:23 -1679.831785 0.0030 MDMin: 93 16:50:25 -1679.831782 0.0034 MDMin: 94 16:50:25 -1679.831779 0.0030 MDMin: 95 16:50:26 -1679.831776 0.0035 MDMin: 96 16:50:26 -1679.831773 0.0029 MDMin: 97 16:50:26 -1679.831771 0.0033 MDMin: 98 16:50:27 -1679.831768 0.0028 MDMin: 99 16:50:27 -1679.831765 0.0032 MDMin: 100 16:50:27 -1679.831762 0.0028 MDMin: 101 16:50:27 -1679.831759 0.0032 MDMin: 102 16:50:28 -1679.831756 0.0027 MDMin: 103 16:50:28 -1679.831754 0.0031 MDMin: 104 16:50:30 -1679.831751 0.0027 MDMin: 105 16:50:31 -1679.831748 0.0030 MDMin: 106 16:50:31 -1679.831745 0.0026 MDMin: 107 16:50:32 -1679.831742 0.0030 MDMin: 108 16:50:33 -1679.831739 0.0026 MDMin: 109 16:50:34 -1679.831737 0.0029 MDMin: 110 16:50:35 -1679.831734 0.0025 MDMin: 111 16:50:35 -1679.831731 0.0028 MDMin: 112 16:50:36 -1679.831728 0.0025 MDMin: 113 16:50:37 -1679.831725 0.0028 MDMin: 114 16:50:37 -1679.831722 0.0024 MDMin: 115 16:50:38 -1679.831719 0.0027 MDMin: 116 16:50:38 -1679.831717 0.0024 MDMin: 117 16:50:39 -1679.831714 0.0026 MDMin: 118 16:50:40 -1679.831711 0.0024 MDMin: 119 16:50:41 -1679.831708 0.0026 MDMin: 120 16:50:42 -1679.831705 0.0023 MDMin: 121 16:50:42 -1679.831703 0.0025 MDMin: 122 16:50:43 -1679.831699 0.0027 MDMin: 123 16:50:44 -1679.831696 0.0031 MDMin: 124 16:50:44 -1679.831693 0.0026 MDMin: 125 16:50:45 -1679.831691 0.0024 MDMin: 126 16:50:46 -1679.831689 0.0020 MDMin: 127 16:50:47 -1679.831686 0.0020 MDMin: 128 16:50:48 -1679.831683 0.0021 MDMin: 129 16:50:49 -1679.831680 0.0024 MDMin: 130 16:50:49 -1679.831677 0.0022 MDMin: 131 16:50:49 -1679.831674 0.0023 MDMin: 132 16:50:50 -1679.831671 0.0024 MDMin: 133 16:50:50 -1679.831668 0.0027 MDMin: 134 16:50:51 -1679.831665 0.0024 MDMin: 135 16:50:52 -1679.831663 0.0023 MDMin: 136 16:50:52 -1679.831661 0.0018 MDMin: 137 16:50:53 -1679.831658 0.0018 MDMin: 138 16:50:54 -1679.831655 0.0018 MDMin: 139 16:50:55 -1679.831652 0.0020 MDMin: 140 16:50:56 -1679.831649 0.0020 MDMin: 141 16:50:56 -1679.831647 0.0021 MDMin: 142 16:50:57 -1679.831643 0.0023 MDMin: 143 16:50:59 -1679.831641 0.0026 MDMin: 144 16:51:00 -1679.831638 0.0023 MDMin: 145 16:51:01 -1679.831636 0.0020 MDMin: 146 16:51:02 -1679.831633 0.0017 MDMin: 147 16:51:02 -1679.831631 0.0016 MDMin: 148 16:51:03 -1679.831628 0.0017 MDMin: 149 16:51:04 -1679.831625 0.0018 MDMin: 150 16:51:05 -1679.831622 0.0018 MDMin: 151 16:51:06 -1679.831620 0.0019 MDMin: 152 16:51:07 -1679.831617 0.0018 MDMin: 153 16:51:07 -1679.831615 0.0018 MDMin: 154 16:51:08 -1679.831611 0.0021 MDMin: 155 16:51:09 -1679.831609 0.0025 MDMin: 156 16:51:09 -1679.831606 0.0023 MDMin: 157 16:51:10 -1679.831604 0.0018 MDMin: 158 16:51:11 -1679.831601 0.0018 MDMin: 159 16:51:12 -1679.831599 0.0019 MDMin: 160 16:51:13 -1679.831595 0.0020 MDMin: 161 16:51:13 -1679.831593 0.0022 MDMin: 162 16:51:13 -1679.831590 0.0021 MDMin: 163 16:51:14 -1679.831588 0.0018 MDMin: 164 16:51:15 -1679.831586 0.0015 MDMin: 165 16:51:15 -1679.831584 0.0013 MDMin: 166 16:51:16 -1679.831581 0.0014 MDMin: 167 16:51:17 -1679.831579 0.0013 MDMin: 168 16:51:18 -1679.831576 0.0014 MDMin: 169 16:51:19 -1679.831574 0.0014 MDMin: 170 16:51:20 -1679.831571 0.0014 MDMin: 171 16:51:20 -1679.831569 0.0014 MDMin: 172 16:51:21 -1679.831566 0.0014 MDMin: 173 16:51:22 -1679.831564 0.0013 MDMin: 174 16:51:23 -1679.831561 0.0014 MDMin: 175 16:51:24 -1679.831559 0.0013 MDMin: 176 16:51:24 -1679.831557 0.0013 MDMin: 177 16:51:25 -1679.831554 0.0013 MDMin: 178 16:51:26 -1679.831552 0.0013 MDMin: 179 16:51:27 -1679.831550 0.0012 MDMin: 180 16:51:27 -1679.831547 0.0013 MDMin: 181 16:51:28 -1679.831545 0.0012 MDMin: 182 16:51:29 -1679.831543 0.0012 MDMin: 183 16:51:30 -1679.831540 0.0012 MDMin: 184 16:51:31 -1679.831538 0.0012 MDMin: 185 16:51:31 -1679.831536 0.0012 MDMin: 186 16:51:32 -1679.831533 0.0012 MDMin: 187 16:51:33 -1679.831531 0.0012 MDMin: 188 16:51:33 -1679.831529 0.0012 MDMin: 189 16:51:34 -1679.831527 0.0012 MDMin: 190 16:51:35 -1679.831524 0.0012 MDMin: 191 16:51:36 -1679.831522 0.0012 MDMin: 192 16:51:37 -1679.831520 0.0012 MDMin: 193 16:51:38 -1679.831518 0.0012 MDMin: 194 16:51:39 -1679.831515 0.0012 MDMin: 195 16:51:40 -1679.831513 0.0012 MDMin: 196 16:51:41 -1679.831511 0.0012 MDMin: 197 16:51:42 -1679.831509 0.0012 MDMin: 198 16:51:43 -1679.831507 0.0012 MDMin: 199 16:51:44 -1679.831504 0.0012 MDMin: 200 16:51:44 -1679.831502 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1679.829321 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7035216548295011 Migration Energy: 0.6596049309644059 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:47 -2906.042899 0.6379 MDMin: 1 16:51:48 -2906.078531 0.5325 MDMin: 2 16:51:49 -2906.144158 0.2767 MDMin: 3 16:51:50 -2906.177533 0.0931 MDMin: 4 16:51:51 -2906.186697 0.0666 MDMin: 5 16:51:51 -2906.190065 0.0454 MDMin: 6 16:51:52 -2906.191472 0.0482 MDMin: 7 16:51:53 -2906.192312 0.0723 MDMin: 8 16:51:54 -2906.192801 0.0847 MDMin: 9 16:51:54 -2906.193005 0.0286 MDMin: 10 16:51:54 -2906.193238 0.0251 MDMin: 11 16:51:55 -2906.193481 0.0389 MDMin: 12 16:51:56 -2906.193683 0.0822 MDMin: 13 16:51:56 -2906.193756 0.0499 MDMin: 14 16:51:57 -2906.193800 0.0054 MDMin: 15 16:51:58 -2906.193863 0.0050 MDMin: 16 16:51:59 -2906.193938 0.0094 MDMin: 17 16:51:59 -2906.194009 0.0245 MDMin: 18 16:52:00 -2906.194051 0.0950 MDMin: 19 16:52:01 -2906.194054 0.0512 MDMin: 20 16:52:02 -2906.194065 0.0286 MDMin: 21 16:52:03 -2906.194067 0.0160 MDMin: 22 16:52:04 -2906.194074 0.0084 MDMin: 23 16:52:05 -2906.194082 0.0068 MDMin: 24 16:52:05 -2906.194091 0.0150 MDMin: 25 16:52:06 -2906.194097 0.0227 MDMin: 26 16:52:07 -2906.194100 0.0084 MDMin: 27 16:52:08 -2906.194103 0.0050 MDMin: 28 16:52:09 -2906.194105 0.0075 MDMin: 29 16:52:10 -2906.194108 0.0094 MDMin: 30 16:52:11 -2906.194110 0.0190 MDMin: 31 16:52:11 -2906.194111 0.0033 MDMin: 32 16:52:12 -2906.194111 0.0030 MDMin: 33 16:52:13 -2906.194112 0.0036 MDMin: 34 16:52:14 -2906.194112 0.0068 MDMin: 35 16:52:14 -2906.194111 0.0120 MDMin: 36 16:52:15 -2906.194111 0.0111 MDMin: 37 16:52:16 -2906.194111 0.0029 MDMin: 38 16:52:17 -2906.194110 0.0028 MDMin: 39 16:52:18 -2906.194109 0.0028 MDMin: 40 16:52:19 -2906.194107 0.0028 MDMin: 41 16:52:20 -2906.194105 0.0036 MDMin: 42 16:52:21 -2906.194102 0.0064 MDMin: 43 16:52:21 -2906.194101 0.0146 MDMin: 44 16:52:22 -2906.194100 0.0027 MDMin: 45 16:52:23 -2906.194099 0.0026 MDMin: 46 16:52:24 -2906.194096 0.0026 MDMin: 47 16:52:25 -2906.194093 0.0026 MDMin: 48 16:52:25 -2906.194090 0.0033 MDMin: 49 16:52:26 -2906.194086 0.0056 MDMin: 50 16:52:27 -2906.194084 0.0112 MDMin: 51 16:52:28 -2906.194082 0.0029 MDMin: 52 16:52:28 -2906.194080 0.0027 MDMin: 53 16:52:29 -2906.194077 0.0031 MDMin: 54 16:52:30 -2906.194074 0.0055 MDMin: 55 16:52:31 -2906.194071 0.0069 MDMin: 56 16:52:32 -2906.194069 0.0069 MDMin: 57 16:52:33 -2906.194067 0.0029 MDMin: 58 16:52:34 -2906.194065 0.0029 MDMin: 59 16:52:34 -2906.194062 0.0034 MDMin: 60 16:52:35 -2906.194058 0.0063 MDMin: 61 16:52:36 -2906.194055 0.0063 MDMin: 62 16:52:37 -2906.194053 0.0039 MDMin: 63 16:52:38 -2906.194051 0.0029 MDMin: 64 16:52:38 -2906.194048 0.0036 MDMin: 65 16:52:39 -2906.194045 0.0042 MDMin: 66 16:52:40 -2906.194042 0.0073 MDMin: 67 16:52:41 -2906.194039 0.0041 MDMin: 68 16:52:42 -2906.194037 0.0034 MDMin: 69 16:52:43 -2906.194035 0.0031 MDMin: 70 16:52:43 -2906.194031 0.0045 MDMin: 71 16:52:44 -2906.194028 0.0046 MDMin: 72 16:52:44 -2906.194026 0.0055 MDMin: 73 16:52:45 -2906.194023 0.0032 MDMin: 74 16:52:46 -2906.194021 0.0034 MDMin: 75 16:52:47 -2906.194018 0.0034 MDMin: 76 16:52:48 -2906.194014 0.0051 MDMin: 77 16:52:48 -2906.194012 0.0041 MDMin: 78 16:52:48 -2906.194009 0.0039 MDMin: 79 16:52:49 -2906.194007 0.0030 MDMin: 80 16:52:49 -2906.194004 0.0037 MDMin: 81 16:52:50 -2906.194001 0.0036 MDMin: 82 16:52:51 -2906.193998 0.0048 MDMin: 83 16:52:52 -2906.193995 0.0033 MDMin: 84 16:52:53 -2906.193993 0.0035 MDMin: 85 16:52:54 -2906.193990 0.0030 MDMin: 86 16:52:54 -2906.193987 0.0040 MDMin: 87 16:52:55 -2906.193984 0.0035 MDMin: 88 16:52:55 -2906.193981 0.0039 MDMin: 89 16:52:56 -2906.193978 0.0030 MDMin: 90 16:52:56 -2906.193975 0.0038 MDMin: 91 16:52:57 -2906.193972 0.0033 MDMin: 92 16:52:58 -2906.193969 0.0044 MDMin: 93 16:52:58 -2906.193967 0.0030 MDMin: 94 16:52:59 -2906.193964 0.0035 MDMin: 95 16:52:59 -2906.193961 0.0029 MDMin: 96 16:53:00 -2906.193958 0.0035 MDMin: 97 16:53:01 -2906.193955 0.0029 MDMin: 98 16:53:01 -2906.193952 0.0034 MDMin: 99 16:53:02 -2906.193950 0.0028 MDMin: 100 16:53:02 -2906.193947 0.0033 MDMin: 101 16:53:03 -2906.193944 0.0028 MDMin: 102 16:53:04 -2906.193941 0.0033 MDMin: 103 16:53:05 -2906.193938 0.0027 MDMin: 104 16:53:05 -2906.193935 0.0032 MDMin: 105 16:53:06 -2906.193933 0.0027 MDMin: 106 16:53:06 -2906.193930 0.0031 MDMin: 107 16:53:07 -2906.193927 0.0027 MDMin: 108 16:53:07 -2906.193924 0.0031 MDMin: 109 16:53:08 -2906.193921 0.0026 MDMin: 110 16:53:08 -2906.193918 0.0030 MDMin: 111 16:53:09 -2906.193916 0.0026 MDMin: 112 16:53:09 -2906.193913 0.0029 MDMin: 113 16:53:10 -2906.193910 0.0025 MDMin: 114 16:53:10 -2906.193907 0.0029 MDMin: 115 16:53:11 -2906.193904 0.0025 MDMin: 116 16:53:12 -2906.193902 0.0028 MDMin: 117 16:53:12 -2906.193899 0.0024 MDMin: 118 16:53:13 -2906.193896 0.0028 MDMin: 119 16:53:14 -2906.193893 0.0024 MDMin: 120 16:53:14 -2906.193891 0.0027 MDMin: 121 16:53:15 -2906.193888 0.0023 MDMin: 122 16:53:15 -2906.193885 0.0027 MDMin: 123 16:53:16 -2906.193882 0.0023 MDMin: 124 16:53:16 -2906.193879 0.0026 MDMin: 125 16:53:17 -2906.193877 0.0023 MDMin: 126 16:53:18 -2906.193874 0.0026 MDMin: 127 16:53:18 -2906.193871 0.0022 MDMin: 128 16:53:18 -2906.193869 0.0025 MDMin: 129 16:53:19 -2906.193866 0.0022 MDMin: 130 16:53:20 -2906.193863 0.0025 MDMin: 131 16:53:20 -2906.193860 0.0022 MDMin: 132 16:53:21 -2906.193858 0.0024 MDMin: 133 16:53:21 -2906.193855 0.0021 MDMin: 134 16:53:22 -2906.193852 0.0024 MDMin: 135 16:53:22 -2906.193850 0.0021 MDMin: 136 16:53:23 -2906.193847 0.0023 MDMin: 137 16:53:23 -2906.193844 0.0020 MDMin: 138 16:53:24 -2906.193842 0.0023 MDMin: 139 16:53:24 -2906.193839 0.0020 MDMin: 140 16:53:25 -2906.193836 0.0022 MDMin: 141 16:53:26 -2906.193834 0.0020 MDMin: 142 16:53:27 -2906.193831 0.0022 MDMin: 143 16:53:27 -2906.193828 0.0019 MDMin: 144 16:53:28 -2906.193826 0.0021 MDMin: 145 16:53:28 -2906.193823 0.0019 MDMin: 146 16:53:29 -2906.193821 0.0021 MDMin: 147 16:53:30 -2906.193818 0.0019 MDMin: 148 16:53:30 -2906.193815 0.0021 MDMin: 149 16:53:31 -2906.193813 0.0019 MDMin: 150 16:53:31 -2906.193810 0.0020 MDMin: 151 16:53:32 -2906.193807 0.0022 MDMin: 152 16:53:32 -2906.193804 0.0027 MDMin: 153 16:53:33 -2906.193802 0.0023 MDMin: 154 16:53:34 -2906.193800 0.0020 MDMin: 155 16:53:34 -2906.193798 0.0016 MDMin: 156 16:53:35 -2906.193795 0.0015 MDMin: 157 16:53:36 -2906.193792 0.0016 MDMin: 158 16:53:36 -2906.193790 0.0018 MDMin: 159 16:53:37 -2906.193787 0.0017 MDMin: 160 16:53:38 -2906.193785 0.0019 MDMin: 161 16:53:39 -2906.193781 0.0021 MDMin: 162 16:53:40 -2906.193779 0.0025 MDMin: 163 16:53:40 -2906.193776 0.0021 MDMin: 164 16:53:41 -2906.193775 0.0018 MDMin: 165 16:53:42 -2906.193772 0.0015 MDMin: 166 16:53:42 -2906.193770 0.0014 MDMin: 167 16:53:43 -2906.193768 0.0015 MDMin: 168 16:53:43 -2906.193765 0.0016 MDMin: 169 16:53:44 -2906.193762 0.0016 MDMin: 170 16:53:45 -2906.193760 0.0017 MDMin: 171 16:53:46 -2906.193758 0.0016 MDMin: 172 16:53:47 -2906.193755 0.0016 MDMin: 173 16:53:48 -2906.193752 0.0019 MDMin: 174 16:53:49 -2906.193750 0.0023 MDMin: 175 16:53:49 -2906.193747 0.0021 MDMin: 176 16:53:50 -2906.193745 0.0017 MDMin: 177 16:53:51 -2906.193743 0.0016 MDMin: 178 16:53:51 -2906.193741 0.0017 MDMin: 179 16:53:52 -2906.193737 0.0019 MDMin: 180 16:53:52 -2906.193735 0.0021 MDMin: 181 16:53:53 -2906.193733 0.0019 MDMin: 182 16:53:53 -2906.193731 0.0017 MDMin: 183 16:53:54 -2906.193729 0.0013 MDMin: 184 16:53:55 -2906.193727 0.0012 MDMin: 185 16:53:55 -2906.193725 0.0012 MDMin: 186 16:53:56 -2906.193723 0.0012 MDMin: 187 16:53:56 -2906.193720 0.0012 MDMin: 188 16:53:57 -2906.193718 0.0012 MDMin: 189 16:53:57 -2906.193716 0.0012 MDMin: 190 16:53:58 -2906.193714 0.0012 MDMin: 191 16:53:58 -2906.193711 0.0012 MDMin: 192 16:53:59 -2906.193709 0.0012 MDMin: 193 16:54:00 -2906.193707 0.0012 MDMin: 194 16:54:00 -2906.193705 0.0012 MDMin: 195 16:54:01 -2906.193703 0.0012 MDMin: 196 16:54:01 -2906.193701 0.0011 MDMin: 197 16:54:02 -2906.193698 0.0011 MDMin: 198 16:54:02 -2906.193696 0.0011 MDMin: 199 16:54:03 -2906.193694 0.0011 MDMin: 200 16:54:04 -2906.193692 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2906.191549 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7031862551775703 Migration Energy: 0.6585363380672788 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6614914235950664, 0.7044251789507143] [5, 0.6596049309644059, 0.7035216548295011] [6, 0.6585363380672788, 0.7031862551775703] [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: [0.6614914235950664, 0.6596049309644059] Fitting Results: (array([0.65762566, 0.24740887]), 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: [0.6596049309644059, 0.6585363380672788] Fitting Results: (array([0.65706849, 0.31705504]), 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: [0.6614914235950664, 0.6596049309644059, 0.6585363380672788] Fitting Results: (array([0.65738061, 0.26511975]), array([1.6825445e-08]), 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: [0.7044251789507143, 0.7035216548295011] Fitting Results: (array([0.7025737 , 0.11849497]), 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: [0.7035216548295011, 0.7031862551775703] Fitting Results: (array([0.70272554, 0.09951418]), 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: [0.7044251789507143, 0.7035216548295011, 0.7031862551775703] Fitting Results: (array([0.70264048, 0.11366819]), array([1.24968467e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6570684906811154, 0.00031212011950576546] Vacancy Formation Energy: [0.7027255413699729, 8.506261022300787e-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" 0.6570684906811154 "source-unit" "eV" "source-std-uncert-value" 0.00031212011950576546 } "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" 4.070949114859104 "source-unit" "angstrom" } "host-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "host-c" { "source-value" 4.070949114859104 "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" 0.7027255413699729 "source-unit" "eV" "source-std-uncert-value" 8.506261022300787e-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" [ "fcc" ] } "host-a" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "host-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "host-c" { "source-value" 4.070949114859104 "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" -13.476492566740475 "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" 4.070949114859104 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.070949114859104 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070949114859104 "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" ] } } ]