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 model_Mo_PF_cubicsplines__MO_424746498193_001 bcc [3.14719996601] 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 22:50:56 -1693.094473 1.1263 MDMin: 1 22:50:56 -1693.274448 0.7989 MDMin: 2 22:50:56 -1693.486396 0.2917 MDMin: 3 22:50:56 -1693.523877 0.3599 MDMin: 4 22:50:57 -1693.535259 0.1214 MDMin: 5 22:50:57 -1693.542823 0.1335 MDMin: 6 22:50:57 -1693.545171 0.1589 MDMin: 7 22:50:57 -1693.545952 0.0472 MDMin: 8 22:50:57 -1693.546969 0.0768 MDMin: 9 22:50:57 -1693.547662 0.1651 MDMin: 10 22:50:57 -1693.547862 0.0768 MDMin: 11 22:50:58 -1693.547984 0.0173 MDMin: 12 22:50:58 -1693.548269 0.0235 MDMin: 13 22:50:58 -1693.548591 0.0550 MDMin: 14 22:50:58 -1693.548724 0.1313 MDMin: 15 22:50:58 -1693.548752 0.0215 MDMin: 16 22:50:58 -1693.548842 0.0502 MDMin: 17 22:50:58 -1693.548884 0.0608 MDMin: 18 22:50:59 -1693.548899 0.0084 MDMin: 19 22:50:59 -1693.548936 0.0158 MDMin: 20 22:50:59 -1693.548974 0.0460 MDMin: 21 22:50:59 -1693.548985 0.0172 MDMin: 22 22:50:59 -1693.548991 0.0037 MDMin: 23 22:51:00 -1693.549005 0.0039 MDMin: 24 22:51:00 -1693.549023 0.0105 MDMin: 25 22:51:00 -1693.549033 0.0259 MDMin: 26 22:51:00 -1693.549038 0.0061 MDMin: 27 22:51:00 -1693.549042 0.0151 MDMin: 28 22:51:00 -1693.549046 0.0085 MDMin: 29 22:51:01 -1693.549048 0.0020 MDMin: 30 22:51:01 -1693.549049 0.0033 MDMin: 31 22:51:01 -1693.549052 0.0043 MDMin: 32 22:51:01 -1693.549054 0.0071 MDMin: 33 22:51:01 -1693.549055 0.0022 MDMin: 34 22:51:01 -1693.549053 0.0036 MDMin: 35 22:51:02 -1693.549055 0.0035 MDMin: 36 22:51:02 -1693.549055 0.0023 MDMin: 37 22:51:02 -1693.549055 0.0027 MDMin: 38 22:51:02 -1693.549054 0.0029 MDMin: 39 22:51:02 -1693.549055 0.0022 MDMin: 40 22:51:02 -1693.549053 0.0030 MDMin: 41 22:51:03 -1693.549054 0.0020 MDMin: 42 22:51:03 -1693.549052 0.0028 MDMin: 43 22:51:03 -1693.549053 0.0020 MDMin: 44 22:51:03 -1693.549051 0.0029 MDMin: 45 22:51:03 -1693.549052 0.0019 MDMin: 46 22:51:04 -1693.549050 0.0028 MDMin: 47 22:51:04 -1693.549051 0.0019 MDMin: 48 22:51:04 -1693.549049 0.0029 MDMin: 49 22:51:04 -1693.549050 0.0019 MDMin: 50 22:51:04 -1693.549048 0.0028 MDMin: 51 22:51:04 -1693.549048 0.0018 MDMin: 52 22:51:04 -1693.549046 0.0029 MDMin: 53 22:51:05 -1693.549047 0.0019 MDMin: 54 22:51:05 -1693.549045 0.0029 MDMin: 55 22:51:05 -1693.549046 0.0019 MDMin: 56 22:51:05 -1693.549044 0.0029 MDMin: 57 22:51:05 -1693.549044 0.0019 MDMin: 58 22:51:05 -1693.549042 0.0029 MDMin: 59 22:51:06 -1693.549043 0.0020 MDMin: 60 22:51:06 -1693.549041 0.0030 MDMin: 61 22:51:06 -1693.549041 0.0020 MDMin: 62 22:51:06 -1693.549039 0.0030 MDMin: 63 22:51:06 -1693.549040 0.0020 MDMin: 64 22:51:06 -1693.549038 0.0030 MDMin: 65 22:51:07 -1693.549038 0.0021 MDMin: 66 22:51:07 -1693.549036 0.0030 MDMin: 67 22:51:07 -1693.549037 0.0021 MDMin: 68 22:51:07 -1693.549035 0.0030 MDMin: 69 22:51:07 -1693.549035 0.0021 MDMin: 70 22:51:07 -1693.549033 0.0030 MDMin: 71 22:51:08 -1693.549034 0.0021 MDMin: 72 22:51:08 -1693.549032 0.0030 MDMin: 73 22:51:08 -1693.549032 0.0021 MDMin: 74 22:51:08 -1693.549030 0.0030 MDMin: 75 22:51:08 -1693.549031 0.0021 MDMin: 76 22:51:08 -1693.549029 0.0029 MDMin: 77 22:51:09 -1693.549030 0.0021 MDMin: 78 22:51:09 -1693.549028 0.0029 MDMin: 79 22:51:09 -1693.549028 0.0021 MDMin: 80 22:51:09 -1693.549027 0.0029 MDMin: 81 22:51:09 -1693.549027 0.0021 MDMin: 82 22:51:09 -1693.549025 0.0029 MDMin: 83 22:51:10 -1693.549025 0.0021 MDMin: 84 22:51:10 -1693.549024 0.0029 MDMin: 85 22:51:10 -1693.549024 0.0021 MDMin: 86 22:51:10 -1693.549022 0.0029 MDMin: 87 22:51:10 -1693.549022 0.0021 MDMin: 88 22:51:10 -1693.549021 0.0029 MDMin: 89 22:51:11 -1693.549022 0.0021 MDMin: 90 22:51:11 -1693.549019 0.0028 MDMin: 91 22:51:11 -1693.549020 0.0021 MDMin: 92 22:51:11 -1693.549019 0.0028 MDMin: 93 22:51:11 -1693.549019 0.0021 MDMin: 94 22:51:11 -1693.549017 0.0028 MDMin: 95 22:51:12 -1693.549017 0.0021 MDMin: 96 22:51:12 -1693.549016 0.0028 MDMin: 97 22:51:12 -1693.549016 0.0021 MDMin: 98 22:51:12 -1693.549014 0.0028 MDMin: 99 22:51:12 -1693.549014 0.0021 MDMin: 100 22:51:13 -1693.549013 0.0028 MDMin: 101 22:51:13 -1693.549014 0.0021 MDMin: 102 22:51:13 -1693.549012 0.0028 MDMin: 103 22:51:13 -1693.549012 0.0021 MDMin: 104 22:51:13 -1693.549011 0.0028 MDMin: 105 22:51:14 -1693.549011 0.0020 MDMin: 106 22:51:14 -1693.549009 0.0027 MDMin: 107 22:51:14 -1693.549009 0.0020 MDMin: 108 22:51:14 -1693.549008 0.0027 MDMin: 109 22:51:14 -1693.549009 0.0020 MDMin: 110 22:51:15 -1693.549006 0.0027 MDMin: 111 22:51:15 -1693.549007 0.0020 MDMin: 112 22:51:15 -1693.549006 0.0027 MDMin: 113 22:51:15 -1693.549006 0.0020 MDMin: 114 22:51:15 -1693.549004 0.0027 MDMin: 115 22:51:15 -1693.549004 0.0020 MDMin: 116 22:51:16 -1693.549004 0.0027 MDMin: 117 22:51:16 -1693.549004 0.0020 MDMin: 118 22:51:16 -1693.549002 0.0027 MDMin: 119 22:51:16 -1693.549002 0.0020 MDMin: 120 22:51:16 -1693.549001 0.0026 MDMin: 121 22:51:16 -1693.549001 0.0013 MDMin: 122 22:51:17 -1693.549000 0.0025 MDMin: 123 22:51:17 -1693.549000 0.0018 MDMin: 124 22:51:17 -1693.548999 0.0020 MDMin: 125 22:51:17 -1693.548999 0.0020 MDMin: 126 22:51:17 -1693.548999 0.0020 MDMin: 127 22:51:18 -1693.548998 0.0020 MDMin: 128 22:51:18 -1693.548998 0.0020 MDMin: 129 22:51:18 -1693.548997 0.0020 MDMin: 130 22:51:18 -1693.548997 0.0020 MDMin: 131 22:51:18 -1693.548996 0.0020 MDMin: 132 22:51:18 -1693.548996 0.0020 MDMin: 133 22:51:19 -1693.548996 0.0020 MDMin: 134 22:51:19 -1693.548995 0.0020 MDMin: 135 22:51:19 -1693.548995 0.0020 MDMin: 136 22:51:19 -1693.548994 0.0020 MDMin: 137 22:51:19 -1693.548994 0.0019 MDMin: 138 22:51:19 -1693.548993 0.0019 MDMin: 139 22:51:20 -1693.548993 0.0019 MDMin: 140 22:51:20 -1693.548992 0.0019 MDMin: 141 22:51:20 -1693.548992 0.0019 MDMin: 142 22:51:20 -1693.548991 0.0019 MDMin: 143 22:51:20 -1693.548991 0.0019 MDMin: 144 22:51:20 -1693.548991 0.0019 MDMin: 145 22:51:20 -1693.548990 0.0019 MDMin: 146 22:51:21 -1693.548990 0.0019 MDMin: 147 22:51:21 -1693.548989 0.0019 MDMin: 148 22:51:21 -1693.548989 0.0019 MDMin: 149 22:51:21 -1693.548988 0.0019 MDMin: 150 22:51:21 -1693.548988 0.0019 MDMin: 151 22:51:22 -1693.548988 0.0019 MDMin: 152 22:51:22 -1693.548987 0.0019 MDMin: 153 22:51:22 -1693.548987 0.0019 MDMin: 154 22:51:22 -1693.548986 0.0019 MDMin: 155 22:51:22 -1693.548986 0.0019 MDMin: 156 22:51:23 -1693.548986 0.0019 MDMin: 157 22:51:23 -1693.548985 0.0019 MDMin: 158 22:51:23 -1693.548985 0.0019 MDMin: 159 22:51:23 -1693.548984 0.0019 MDMin: 160 22:51:23 -1693.548984 0.0019 MDMin: 161 22:51:23 -1693.548983 0.0019 MDMin: 162 22:51:23 -1693.548983 0.0019 MDMin: 163 22:51:24 -1693.548982 0.0019 MDMin: 164 22:51:24 -1693.548982 0.0019 MDMin: 165 22:51:24 -1693.548982 0.0018 MDMin: 166 22:51:24 -1693.548981 0.0018 MDMin: 167 22:51:24 -1693.548981 0.0018 MDMin: 168 22:51:25 -1693.548981 0.0018 MDMin: 169 22:51:25 -1693.548980 0.0018 MDMin: 170 22:51:25 -1693.548980 0.0018 MDMin: 171 22:51:25 -1693.548979 0.0018 MDMin: 172 22:51:25 -1693.548979 0.0018 MDMin: 173 22:51:25 -1693.548978 0.0018 MDMin: 174 22:51:26 -1693.548978 0.0018 MDMin: 175 22:51:26 -1693.548978 0.0018 MDMin: 176 22:51:26 -1693.548977 0.0018 MDMin: 177 22:51:26 -1693.548977 0.0018 MDMin: 178 22:51:26 -1693.548977 0.0018 MDMin: 179 22:51:26 -1693.548976 0.0018 MDMin: 180 22:51:27 -1693.548976 0.0018 MDMin: 181 22:51:27 -1693.548975 0.0018 MDMin: 182 22:51:27 -1693.548975 0.0018 MDMin: 183 22:51:27 -1693.548974 0.0018 MDMin: 184 22:51:27 -1693.548974 0.0018 MDMin: 185 22:51:27 -1693.548974 0.0018 MDMin: 186 22:51:28 -1693.548974 0.0018 MDMin: 187 22:51:28 -1693.548973 0.0018 MDMin: 188 22:51:28 -1693.548973 0.0018 MDMin: 189 22:51:28 -1693.548972 0.0018 MDMin: 190 22:51:28 -1693.548972 0.0018 MDMin: 191 22:51:28 -1693.548971 0.0018 MDMin: 192 22:51:29 -1693.548971 0.0018 MDMin: 193 22:51:29 -1693.548971 0.0017 MDMin: 194 22:51:29 -1693.548971 0.0017 MDMin: 195 22:51:29 -1693.548970 0.0017 MDMin: 196 22:51:29 -1693.548970 0.0017 MDMin: 197 22:51:30 -1693.548969 0.0017 MDMin: 198 22:51:30 -1693.548969 0.0017 MDMin: 199 22:51:30 -1693.548968 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1693.541854 Iterations: 15 Function evaluations: 30 Formation Energy: 2.96155763387 Migration Energy: 1.67660781328 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:35 -2934.337834 1.1276 MDMin: 1 22:51:35 -2934.517701 0.7994 MDMin: 2 22:51:35 -2934.729708 0.2924 MDMin: 3 22:51:35 -2934.768762 0.3519 MDMin: 4 22:51:36 -2934.780590 0.1201 MDMin: 5 22:51:36 -2934.788483 0.1667 MDMin: 6 22:51:36 -2934.790725 0.2023 MDMin: 7 22:51:36 -2934.791292 0.0451 MDMin: 8 22:51:37 -2934.792430 0.0747 MDMin: 9 22:51:37 -2934.793056 0.1128 MDMin: 10 22:51:37 -2934.793274 0.0398 MDMin: 11 22:51:37 -2934.793547 0.0458 MDMin: 12 22:51:38 -2934.793793 0.0638 MDMin: 13 22:51:38 -2934.793927 0.0544 MDMin: 14 22:51:38 -2934.794031 0.0304 MDMin: 15 22:51:38 -2934.794174 0.0448 MDMin: 16 22:51:39 -2934.794295 0.0703 MDMin: 17 22:51:39 -2934.794355 0.0391 MDMin: 18 22:51:39 -2934.794407 0.0197 MDMin: 19 22:51:39 -2934.794486 0.0344 MDMin: 20 22:51:40 -2934.794557 0.0613 MDMin: 21 22:51:40 -2934.794591 0.0311 MDMin: 22 22:51:40 -2934.794619 0.0110 MDMin: 23 22:51:40 -2934.794668 0.0194 MDMin: 24 22:51:41 -2934.794718 0.0433 MDMin: 25 22:51:41 -2934.794739 0.0243 MDMin: 26 22:51:41 -2934.794751 0.0036 MDMin: 27 22:51:41 -2934.794780 0.0043 MDMin: 28 22:51:42 -2934.794820 0.0109 MDMin: 29 22:51:42 -2934.794852 0.0477 MDMin: 30 22:51:42 -2934.794860 0.0105 MDMin: 31 22:51:42 -2934.794864 0.0022 MDMin: 32 22:51:43 -2934.794874 0.0031 MDMin: 33 22:51:43 -2934.794889 0.0041 MDMin: 34 22:51:43 -2934.794900 0.0219 MDMin: 35 22:51:43 -2934.794907 0.0137 MDMin: 36 22:51:44 -2934.794909 0.0021 MDMin: 37 22:51:44 -2934.794913 0.0025 MDMin: 38 22:51:44 -2934.794916 0.0051 MDMin: 39 22:51:44 -2934.794921 0.0137 MDMin: 40 22:51:45 -2934.794922 0.0021 MDMin: 41 22:51:45 -2934.794922 0.0025 MDMin: 42 22:51:45 -2934.794924 0.0045 MDMin: 43 22:51:45 -2934.794925 0.0045 MDMin: 44 22:51:46 -2934.794925 0.0019 MDMin: 45 22:51:46 -2934.794925 0.0024 MDMin: 46 22:51:46 -2934.794926 0.0035 MDMin: 47 22:51:46 -2934.794927 0.0029 MDMin: 48 22:51:47 -2934.794927 0.0020 MDMin: 49 22:51:47 -2934.794926 0.0024 MDMin: 50 22:51:47 -2934.794926 0.0026 MDMin: 51 22:51:47 -2934.794927 0.0021 MDMin: 52 22:51:48 -2934.794927 0.0019 MDMin: 53 22:51:48 -2934.794926 0.0023 MDMin: 54 22:51:48 -2934.794926 0.0024 MDMin: 55 22:51:48 -2934.794926 0.0021 MDMin: 56 22:51:49 -2934.794926 0.0019 MDMin: 57 22:51:49 -2934.794925 0.0022 MDMin: 58 22:51:49 -2934.794925 0.0023 MDMin: 59 22:51:50 -2934.794925 0.0020 MDMin: 60 22:51:50 -2934.794924 0.0019 MDMin: 61 22:51:50 -2934.794924 0.0021 MDMin: 62 22:51:50 -2934.794923 0.0021 MDMin: 63 22:51:51 -2934.794923 0.0020 MDMin: 64 22:51:51 -2934.794923 0.0020 MDMin: 65 22:51:51 -2934.794922 0.0020 MDMin: 66 22:51:51 -2934.794922 0.0021 MDMin: 67 22:51:52 -2934.794922 0.0020 MDMin: 68 22:51:52 -2934.794921 0.0020 MDMin: 69 22:51:52 -2934.794921 0.0020 MDMin: 70 22:51:53 -2934.794920 0.0020 MDMin: 71 22:51:53 -2934.794920 0.0020 MDMin: 72 22:51:53 -2934.794919 0.0020 MDMin: 73 22:51:54 -2934.794919 0.0020 MDMin: 74 22:51:54 -2934.794918 0.0020 MDMin: 75 22:51:54 -2934.794918 0.0020 MDMin: 76 22:51:54 -2934.794917 0.0020 MDMin: 77 22:51:55 -2934.794917 0.0020 MDMin: 78 22:51:55 -2934.794916 0.0019 MDMin: 79 22:51:55 -2934.794916 0.0019 MDMin: 80 22:51:55 -2934.794915 0.0019 MDMin: 81 22:51:56 -2934.794915 0.0019 MDMin: 82 22:51:56 -2934.794914 0.0019 MDMin: 83 22:51:56 -2934.794914 0.0019 MDMin: 84 22:51:56 -2934.794913 0.0019 MDMin: 85 22:51:57 -2934.794913 0.0019 MDMin: 86 22:51:57 -2934.794912 0.0019 MDMin: 87 22:51:57 -2934.794912 0.0019 MDMin: 88 22:51:58 -2934.794911 0.0019 MDMin: 89 22:51:58 -2934.794911 0.0019 MDMin: 90 22:51:58 -2934.794910 0.0019 MDMin: 91 22:51:58 -2934.794910 0.0019 MDMin: 92 22:51:59 -2934.794909 0.0019 MDMin: 93 22:51:59 -2934.794909 0.0018 MDMin: 94 22:51:59 -2934.794908 0.0018 MDMin: 95 22:51:59 -2934.794908 0.0018 MDMin: 96 22:52:00 -2934.794907 0.0018 MDMin: 97 22:52:00 -2934.794907 0.0018 MDMin: 98 22:52:00 -2934.794906 0.0018 MDMin: 99 22:52:00 -2934.794906 0.0018 MDMin: 100 22:52:01 -2934.794905 0.0018 MDMin: 101 22:52:01 -2934.794905 0.0015 MDMin: 102 22:52:01 -2934.794902 0.0024 MDMin: 103 22:52:02 -2934.794903 0.0015 MDMin: 104 22:52:02 -2934.794902 0.0022 MDMin: 105 22:52:02 -2934.794902 0.0015 MDMin: 106 22:52:03 -2934.794901 0.0020 MDMin: 107 22:52:03 -2934.794901 0.0014 MDMin: 108 22:52:03 -2934.794899 0.0021 MDMin: 109 22:52:03 -2934.794900 0.0014 MDMin: 110 22:52:04 -2934.794898 0.0021 MDMin: 111 22:52:04 -2934.794898 0.0014 MDMin: 112 22:52:04 -2934.794897 0.0021 MDMin: 113 22:52:04 -2934.794897 0.0014 MDMin: 114 22:52:05 -2934.794896 0.0021 MDMin: 115 22:52:05 -2934.794896 0.0014 MDMin: 116 22:52:05 -2934.794895 0.0021 MDMin: 117 22:52:05 -2934.794895 0.0014 MDMin: 118 22:52:06 -2934.794894 0.0021 MDMin: 119 22:52:06 -2934.794894 0.0014 MDMin: 120 22:52:06 -2934.794892 0.0021 MDMin: 121 22:52:06 -2934.794893 0.0014 MDMin: 122 22:52:07 -2934.794891 0.0021 MDMin: 123 22:52:07 -2934.794892 0.0014 MDMin: 124 22:52:07 -2934.794890 0.0020 MDMin: 125 22:52:07 -2934.794890 0.0014 MDMin: 126 22:52:08 -2934.794889 0.0020 MDMin: 127 22:52:08 -2934.794889 0.0013 MDMin: 128 22:52:08 -2934.794888 0.0020 MDMin: 129 22:52:08 -2934.794888 0.0013 MDMin: 130 22:52:09 -2934.794887 0.0020 MDMin: 131 22:52:09 -2934.794887 0.0013 MDMin: 132 22:52:09 -2934.794886 0.0020 MDMin: 133 22:52:09 -2934.794886 0.0013 MDMin: 134 22:52:10 -2934.794885 0.0020 MDMin: 135 22:52:10 -2934.794885 0.0013 MDMin: 136 22:52:10 -2934.794883 0.0020 MDMin: 137 22:52:10 -2934.794884 0.0013 MDMin: 138 22:52:11 -2934.794883 0.0019 MDMin: 139 22:52:11 -2934.794883 0.0013 MDMin: 140 22:52:11 -2934.794881 0.0019 MDMin: 141 22:52:11 -2934.794882 0.0013 MDMin: 142 22:52:12 -2934.794881 0.0019 MDMin: 143 22:52:12 -2934.794881 0.0013 MDMin: 144 22:52:12 -2934.794879 0.0019 MDMin: 145 22:52:13 -2934.794879 0.0012 MDMin: 146 22:52:13 -2934.794878 0.0019 MDMin: 147 22:52:13 -2934.794879 0.0012 MDMin: 148 22:52:13 -2934.794877 0.0019 MDMin: 149 22:52:13 -2934.794877 0.0012 MDMin: 150 22:52:14 -2934.794876 0.0019 MDMin: 151 22:52:14 -2934.794877 0.0012 MDMin: 152 22:52:14 -2934.794875 0.0018 MDMin: 153 22:52:14 -2934.794875 0.0012 MDMin: 154 22:52:15 -2934.794875 0.0018 MDMin: 155 22:52:15 -2934.794875 0.0012 MDMin: 156 22:52:15 -2934.794873 0.0018 MDMin: 157 22:52:16 -2934.794873 0.0012 MDMin: 158 22:52:16 -2934.794873 0.0018 MDMin: 159 22:52:16 -2934.794873 0.0012 MDMin: 160 22:52:16 -2934.794871 0.0018 MDMin: 161 22:52:17 -2934.794872 0.0012 MDMin: 162 22:52:17 -2934.794871 0.0018 MDMin: 163 22:52:17 -2934.794871 0.0012 MDMin: 164 22:52:18 -2934.794870 0.0017 MDMin: 165 22:52:18 -2934.794870 0.0012 MDMin: 166 22:52:18 -2934.794869 0.0017 MDMin: 167 22:52:19 -2934.794869 0.0012 MDMin: 168 22:52:19 -2934.794868 0.0017 MDMin: 169 22:52:19 -2934.794868 0.0012 MDMin: 170 22:52:19 -2934.794867 0.0017 MDMin: 171 22:52:20 -2934.794868 0.0012 MDMin: 172 22:52:20 -2934.794866 0.0017 MDMin: 173 22:52:20 -2934.794866 0.0012 MDMin: 174 22:52:20 -2934.794866 0.0017 MDMin: 175 22:52:21 -2934.794866 0.0012 MDMin: 176 22:52:21 -2934.794865 0.0015 MDMin: 177 22:52:21 -2934.794865 0.0013 MDMin: 178 22:52:21 -2934.794865 0.0014 MDMin: 179 22:52:22 -2934.794865 0.0013 MDMin: 180 22:52:22 -2934.794864 0.0013 MDMin: 181 22:52:22 -2934.794864 0.0013 MDMin: 182 22:52:22 -2934.794863 0.0013 MDMin: 183 22:52:23 -2934.794863 0.0013 MDMin: 184 22:52:23 -2934.794863 0.0013 MDMin: 185 22:52:23 -2934.794863 0.0013 MDMin: 186 22:52:24 -2934.794862 0.0013 MDMin: 187 22:52:24 -2934.794862 0.0013 MDMin: 188 22:52:24 -2934.794862 0.0013 MDMin: 189 22:52:24 -2934.794862 0.0013 MDMin: 190 22:52:25 -2934.794861 0.0013 MDMin: 191 22:52:25 -2934.794861 0.0013 MDMin: 192 22:52:25 -2934.794861 0.0013 MDMin: 193 22:52:26 -2934.794860 0.0013 MDMin: 194 22:52:26 -2934.794860 0.0013 MDMin: 195 22:52:26 -2934.794860 0.0013 MDMin: 196 22:52:26 -2934.794859 0.0012 MDMin: 197 22:52:27 -2934.794859 0.0012 MDMin: 198 22:52:27 -2934.794859 0.0012 MDMin: 199 22:52:27 -2934.794859 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2934.788163 Iterations: 15 Function evaluations: 30 Formation Energy: 2.96043417842 Migration Energy: 1.67143738881 Calculating Size 7 ... Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential Step Time Energy fmax MDMin: 0 22:52:33 -4666.618911 1.1280 MDMin: 1 22:52:33 -4666.798730 0.7995 MDMin: 2 22:52:34 -4667.010703 0.2927 MDMin: 3 22:52:34 -4667.049985 0.3502 MDMin: 4 22:52:34 -4667.062035 0.1196 MDMin: 5 22:52:35 -4667.070026 0.1757 MDMin: 6 22:52:35 -4667.072273 0.2143 MDMin: 7 22:52:36 -4667.072818 0.0463 MDMin: 8 22:52:36 -4667.073963 0.0778 MDMin: 9 22:52:36 -4667.074552 0.1051 MDMin: 10 22:52:37 -4667.074752 0.0363 MDMin: 11 22:52:37 -4667.075049 0.0457 MDMin: 12 22:52:37 -4667.075301 0.0721 MDMin: 13 22:52:38 -4667.075424 0.0498 MDMin: 14 22:52:38 -4667.075529 0.0277 MDMin: 15 22:52:38 -4667.075680 0.0441 MDMin: 16 22:52:39 -4667.075804 0.0731 MDMin: 17 22:52:39 -4667.075865 0.0355 MDMin: 18 22:52:39 -4667.075922 0.0195 MDMin: 19 22:52:40 -4667.076012 0.0348 MDMin: 20 22:52:40 -4667.076095 0.0636 MDMin: 21 22:52:41 -4667.076133 0.0323 MDMin: 22 22:52:41 -4667.076166 0.0115 MDMin: 23 22:52:41 -4667.076225 0.0200 MDMin: 24 22:52:42 -4667.076287 0.0450 MDMin: 25 22:52:42 -4667.076315 0.0282 MDMin: 26 22:52:43 -4667.076331 0.0034 MDMin: 27 22:52:43 -4667.076369 0.0051 MDMin: 28 22:52:44 -4667.076424 0.0162 MDMin: 29 22:52:44 -4667.076468 0.0613 MDMin: 30 22:52:44 -4667.076478 0.0121 MDMin: 31 22:52:45 -4667.076485 0.0030 MDMin: 32 22:52:45 -4667.076503 0.0027 MDMin: 33 22:52:45 -4667.076529 0.0044 MDMin: 34 22:52:46 -4667.076552 0.0254 MDMin: 35 22:52:46 -4667.076566 0.0320 MDMin: 36 22:52:46 -4667.076570 0.0020 MDMin: 37 22:52:47 -4667.076579 0.0032 MDMin: 38 22:52:47 -4667.076589 0.0111 MDMin: 39 22:52:48 -4667.076595 0.0193 MDMin: 40 22:52:48 -4667.076597 0.0024 MDMin: 41 22:52:48 -4667.076601 0.0032 MDMin: 42 22:52:49 -4667.076607 0.0087 MDMin: 43 22:52:49 -4667.076610 0.0083 MDMin: 44 22:52:49 -4667.076612 0.0019 MDMin: 45 22:52:50 -4667.076614 0.0029 MDMin: 46 22:52:50 -4667.076617 0.0060 MDMin: 47 22:52:50 -4667.076619 0.0050 MDMin: 48 22:52:51 -4667.076620 0.0017 MDMin: 49 22:52:51 -4667.076621 0.0023 MDMin: 50 22:52:51 -4667.076623 0.0046 MDMin: 51 22:52:52 -4667.076625 0.0054 MDMin: 52 22:52:52 -4667.076625 0.0017 MDMin: 53 22:52:53 -4667.076625 0.0023 MDMin: 54 22:52:53 -4667.076626 0.0029 MDMin: 55 22:52:53 -4667.076627 0.0048 MDMin: 56 22:52:54 -4667.076628 0.0017 MDMin: 57 22:52:54 -4667.076627 0.0022 MDMin: 58 22:52:54 -4667.076628 0.0025 MDMin: 59 22:52:55 -4667.076628 0.0024 MDMin: 60 22:52:55 -4667.076629 0.0016 MDMin: 61 22:52:55 -4667.076628 0.0021 MDMin: 62 22:52:56 -4667.076628 0.0023 MDMin: 63 22:52:56 -4667.076628 0.0018 MDMin: 64 22:52:56 -4667.076628 0.0017 MDMin: 65 22:52:57 -4667.076627 0.0020 MDMin: 66 22:52:57 -4667.076628 0.0022 MDMin: 67 22:52:57 -4667.076627 0.0018 MDMin: 68 22:52:58 -4667.076627 0.0016 MDMin: 69 22:52:58 -4667.076627 0.0019 MDMin: 70 22:52:59 -4667.076627 0.0021 MDMin: 71 22:52:59 -4667.076626 0.0018 MDMin: 72 22:52:59 -4667.076626 0.0016 MDMin: 73 22:53:00 -4667.076625 0.0019 MDMin: 74 22:53:00 -4667.076625 0.0020 MDMin: 75 22:53:01 -4667.076625 0.0018 MDMin: 76 22:53:01 -4667.076625 0.0017 MDMin: 77 22:53:02 -4667.076624 0.0018 MDMin: 78 22:53:02 -4667.076624 0.0019 MDMin: 79 22:53:03 -4667.076623 0.0018 MDMin: 80 22:53:03 -4667.076623 0.0017 MDMin: 81 22:53:03 -4667.076623 0.0018 MDMin: 82 22:53:04 -4667.076622 0.0018 MDMin: 83 22:53:04 -4667.076622 0.0018 MDMin: 84 22:53:04 -4667.076622 0.0017 MDMin: 85 22:53:05 -4667.076621 0.0017 MDMin: 86 22:53:05 -4667.076621 0.0018 MDMin: 87 22:53:06 -4667.076620 0.0017 MDMin: 88 22:53:06 -4667.076620 0.0017 MDMin: 89 22:53:07 -4667.076619 0.0017 MDMin: 90 22:53:07 -4667.076619 0.0017 MDMin: 91 22:53:07 -4667.076618 0.0017 MDMin: 92 22:53:08 -4667.076618 0.0017 MDMin: 93 22:53:08 -4667.076618 0.0017 MDMin: 94 22:53:09 -4667.076617 0.0017 MDMin: 95 22:53:09 -4667.076617 0.0017 MDMin: 96 22:53:09 -4667.076616 0.0017 MDMin: 97 22:53:10 -4667.076616 0.0017 MDMin: 98 22:53:10 -4667.076616 0.0017 MDMin: 99 22:53:11 -4667.076615 0.0017 MDMin: 100 22:53:11 -4667.076615 0.0017 MDMin: 101 22:53:11 -4667.076614 0.0016 MDMin: 102 22:53:12 -4667.076614 0.0016 MDMin: 103 22:53:12 -4667.076613 0.0016 MDMin: 104 22:53:13 -4667.076613 0.0016 MDMin: 105 22:53:13 -4667.076612 0.0016 MDMin: 106 22:53:14 -4667.076612 0.0016 MDMin: 107 22:53:14 -4667.076612 0.0016 MDMin: 108 22:53:15 -4667.076611 0.0016 MDMin: 109 22:53:15 -4667.076611 0.0016 MDMin: 110 22:53:16 -4667.076610 0.0016 MDMin: 111 22:53:16 -4667.076610 0.0016 MDMin: 112 22:53:17 -4667.076610 0.0016 MDMin: 113 22:53:17 -4667.076609 0.0016 MDMin: 114 22:53:17 -4667.076609 0.0016 MDMin: 115 22:53:18 -4667.076608 0.0016 MDMin: 116 22:53:18 -4667.076608 0.0016 MDMin: 117 22:53:18 -4667.076607 0.0015 MDMin: 118 22:53:19 -4667.076607 0.0015 MDMin: 119 22:53:19 -4667.076607 0.0015 MDMin: 120 22:53:20 -4667.076606 0.0015 MDMin: 121 22:53:20 -4667.076606 0.0015 MDMin: 122 22:53:20 -4667.076605 0.0015 MDMin: 123 22:53:21 -4667.076605 0.0015 MDMin: 124 22:53:21 -4667.076605 0.0015 MDMin: 125 22:53:22 -4667.076604 0.0015 MDMin: 126 22:53:22 -4667.076604 0.0015 MDMin: 127 22:53:22 -4667.076603 0.0015 MDMin: 128 22:53:23 -4667.076603 0.0015 MDMin: 129 22:53:23 -4667.076603 0.0015 MDMin: 130 22:53:24 -4667.076602 0.0015 MDMin: 131 22:53:24 -4667.076602 0.0015 MDMin: 132 22:53:24 -4667.076601 0.0015 MDMin: 133 22:53:25 -4667.076601 0.0015 MDMin: 134 22:53:25 -4667.076601 0.0015 MDMin: 135 22:53:25 -4667.076600 0.0014 MDMin: 136 22:53:26 -4667.076600 0.0014 MDMin: 137 22:53:26 -4667.076600 0.0014 MDMin: 138 22:53:26 -4667.076599 0.0014 MDMin: 139 22:53:27 -4667.076599 0.0014 MDMin: 140 22:53:27 -4667.076598 0.0014 MDMin: 141 22:53:27 -4667.076598 0.0014 MDMin: 142 22:53:28 -4667.076598 0.0014 MDMin: 143 22:53:28 -4667.076597 0.0014 MDMin: 144 22:53:29 -4667.076597 0.0014 MDMin: 145 22:53:29 -4667.076597 0.0014 MDMin: 146 22:53:29 -4667.076596 0.0014 MDMin: 147 22:53:29 -4667.076596 0.0014 MDMin: 148 22:53:30 -4667.076595 0.0014 MDMin: 149 22:53:30 -4667.076595 0.0014 MDMin: 150 22:53:31 -4667.076595 0.0014 MDMin: 151 22:53:31 -4667.076594 0.0014 MDMin: 152 22:53:31 -4667.076594 0.0014 MDMin: 153 22:53:32 -4667.076594 0.0014 MDMin: 154 22:53:32 -4667.076593 0.0014 MDMin: 155 22:53:32 -4667.076593 0.0013 MDMin: 156 22:53:33 -4667.076593 0.0013 MDMin: 157 22:53:33 -4667.076592 0.0013 MDMin: 158 22:53:33 -4667.076592 0.0013 MDMin: 159 22:53:34 -4667.076592 0.0013 MDMin: 160 22:53:34 -4667.076591 0.0013 MDMin: 161 22:53:34 -4667.076591 0.0013 MDMin: 162 22:53:35 -4667.076591 0.0013 MDMin: 163 22:53:35 -4667.076590 0.0013 MDMin: 164 22:53:36 -4667.076590 0.0013 MDMin: 165 22:53:36 -4667.076590 0.0013 MDMin: 166 22:53:36 -4667.076589 0.0013 MDMin: 167 22:53:37 -4667.076589 0.0013 MDMin: 168 22:53:37 -4667.076589 0.0013 MDMin: 169 22:53:37 -4667.076588 0.0013 MDMin: 170 22:53:38 -4667.076588 0.0013 MDMin: 171 22:53:38 -4667.076588 0.0013 MDMin: 172 22:53:39 -4667.076587 0.0013 MDMin: 173 22:53:39 -4667.076587 0.0013 MDMin: 174 22:53:39 -4667.076587 0.0013 MDMin: 175 22:53:40 -4667.076587 0.0013 MDMin: 176 22:53:40 -4667.076586 0.0012 MDMin: 177 22:53:40 -4667.076586 0.0012 MDMin: 178 22:53:41 -4667.076585 0.0012 MDMin: 179 22:53:41 -4667.076585 0.0012 MDMin: 180 22:53:42 -4667.076585 0.0012 MDMin: 181 22:53:42 -4667.076585 0.0012 MDMin: 182 22:53:43 -4667.076584 0.0012 MDMin: 183 22:53:43 -4667.076584 0.0012 MDMin: 184 22:53:43 -4667.076584 0.0012 MDMin: 185 22:53:44 -4667.076584 0.0012 MDMin: 186 22:53:44 -4667.076583 0.0012 MDMin: 187 22:53:44 -4667.076583 0.0012 MDMin: 188 22:53:45 -4667.076582 0.0012 MDMin: 189 22:53:45 -4667.076582 0.0012 MDMin: 190 22:53:46 -4667.076582 0.0012 MDMin: 191 22:53:46 -4667.076582 0.0012 MDMin: 192 22:53:46 -4667.076581 0.0012 MDMin: 193 22:53:47 -4667.076581 0.0012 MDMin: 194 22:53:47 -4667.076581 0.0012 MDMin: 195 22:53:47 -4667.076581 0.0012 MDMin: 196 22:53:48 -4667.076580 0.0012 MDMin: 197 22:53:48 -4667.076580 0.0012 MDMin: 198 22:53:48 -4667.076580 0.0012 MDMin: 199 22:53:49 -4667.076580 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4667.069872 Iterations: 15 Function evaluations: 30 Formation Energy: 2.96013726197 Migration Energy: 1.67004507771 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.6766078132841358, 2.961557633865823] [6, 1.6714373888130467, 2.960434178423384] [7, 1.6700450777107108, 2.9601372619708854] [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: [1.6766078132841358, 1.6714373888130467] Fitting Results: (array([1.66433516, 1.53408199]), 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: [1.6714373888130467, 1.6700450777107108] Fitting Results: (array([1.66767705, 0.81223264]), 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: [1.6766078132841358, 1.6714373888130467, 1.6700450777107108] Fitting Results: (array([1.66583332, 1.32455511]), array([4.33181479e-07]), 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: [2.961557633865823, 2.960434178423384] Fitting Results: (array([2.95889097, 0.33333293]), 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: [2.960434178423384, 2.9601372619708854] Fitting Results: (array([2.95963227, 0.17321217]), 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: [2.961557633865823, 2.960434178423384, 2.9601372619708854] Fitting Results: (array([2.95922329, 0.28685564]), array([2.13143466e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.667677052528786, 0.0018437332415474114] Vacancy Formation Energy: [2.9596322702091564, 0.0004089804736609101] FIRE Uncertainty: 1.70831708601e-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" 1.667677052528786 "source-unit" "eV" "source-std-uncert-value" 0.0018437332415474114 } "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" 3.14719996601 "source-unit" "angstrom" } "host-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "host-c" { "source-value" 3.14719996601 "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" 2.9596322702091564 "source-unit" "eV" "source-std-uncert-value" 0.0004089804736609101 } "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" 3.14719996601 "source-unit" "angstrom" } "host-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "host-c" { "source-value" 3.14719996601 "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" -13.640000159058612 "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" 3.14719996601 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14719996601 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14719996601 "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" ] } } ] atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000 Using Mo potential atomic number is: 42.000000000000000