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: Ni MEAM_LAMMPS_AsadiZaeemNouranian_2015_Ni__MO_700541006254_002 fcc [3.5213917642831802] 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 16:12:08 -1131.410788 2.2566 MDMin: 1 16:12:09 -1131.756030 1.3454 MDMin: 2 16:12:09 -1132.028531 0.3045 MDMin: 3 16:12:10 -1132.085803 0.2998 MDMin: 4 16:12:10 -1132.110025 0.1468 MDMin: 5 16:12:11 -1132.123342 0.1274 MDMin: 6 16:12:13 -1132.131215 0.1185 MDMin: 7 16:12:13 -1132.135884 0.1306 MDMin: 8 16:12:14 -1132.138579 0.1150 MDMin: 9 16:12:15 -1132.140463 0.0874 MDMin: 10 16:12:16 -1132.142031 0.0608 MDMin: 11 16:12:17 -1132.143358 0.0751 MDMin: 12 16:12:17 -1132.144402 0.0637 MDMin: 13 16:12:18 -1132.145186 0.0507 MDMin: 14 16:12:19 -1132.145859 0.0487 MDMin: 15 16:12:20 -1132.146502 0.0432 MDMin: 16 16:12:21 -1132.147057 0.0408 MDMin: 17 16:12:21 -1132.147474 0.0382 MDMin: 18 16:12:22 -1132.147799 0.0251 MDMin: 19 16:12:22 -1132.148145 0.0310 MDMin: 20 16:12:23 -1132.148436 0.0266 MDMin: 21 16:12:24 -1132.148646 0.0233 MDMin: 22 16:12:25 -1132.148829 0.0161 MDMin: 23 16:12:26 -1132.149010 0.0184 MDMin: 24 16:12:26 -1132.149161 0.0170 MDMin: 25 16:12:28 -1132.149264 0.0139 MDMin: 26 16:12:28 -1132.149355 0.0102 MDMin: 27 16:12:29 -1132.149437 0.0125 MDMin: 28 16:12:30 -1132.149518 0.0119 MDMin: 29 16:12:31 -1132.149569 0.0087 MDMin: 30 16:12:32 -1132.149618 0.0067 MDMin: 31 16:12:33 -1132.149671 0.0085 MDMin: 32 16:12:34 -1132.149713 0.0084 MDMin: 33 16:12:34 -1132.149737 0.0055 MDMin: 34 16:12:35 -1132.149761 0.0050 MDMin: 35 16:12:36 -1132.149785 0.0058 MDMin: 36 16:12:37 -1132.149809 0.0063 MDMin: 37 16:12:38 -1132.149821 0.0034 MDMin: 38 16:12:38 -1132.149836 0.0031 MDMin: 39 16:12:39 -1132.149853 0.0042 MDMin: 40 16:12:40 -1132.149863 0.0048 MDMin: 41 16:12:40 -1132.149869 0.0022 MDMin: 42 16:12:42 -1132.149880 0.0017 MDMin: 43 16:12:43 -1132.149890 0.0033 MDMin: 44 16:12:44 -1132.149900 0.0042 MDMin: 45 16:12:44 -1132.149903 0.0021 MDMin: 46 16:12:45 -1132.149910 0.0028 MDMin: 47 16:12:45 -1132.149915 0.0022 MDMin: 48 16:12:46 -1132.149919 0.0018 MDMin: 49 16:12:47 -1132.149922 0.0025 MDMin: 50 16:12:47 -1132.149927 0.0022 MDMin: 51 16:12:48 -1132.149931 0.0022 MDMin: 52 16:12:48 -1132.149934 0.0019 MDMin: 53 16:12:48 -1132.149936 0.0021 MDMin: 54 16:12:48 -1132.149939 0.0020 MDMin: 55 16:12:48 -1132.149942 0.0020 MDMin: 56 16:12:48 -1132.149945 0.0019 MDMin: 57 16:12:48 -1132.149947 0.0019 MDMin: 58 16:12:48 -1132.149950 0.0014 MDMin: 59 16:12:49 -1132.149952 0.0024 MDMin: 60 16:12:49 -1132.149955 0.0018 MDMin: 61 16:12:51 -1132.149958 0.0022 MDMin: 62 16:12:52 -1132.149959 0.0019 MDMin: 63 16:12:52 -1132.149963 0.0012 MDMin: 64 16:12:53 -1132.149965 0.0025 MDMin: 65 16:12:54 -1132.149966 0.0021 MDMin: 66 16:12:54 -1132.149970 0.0017 MDMin: 67 16:12:55 -1132.149971 0.0015 MDMin: 68 16:12:56 -1132.149972 0.0017 MDMin: 69 16:12:56 -1132.149973 0.0015 MDMin: 70 16:12:57 -1132.149975 0.0021 MDMin: 71 16:12:58 -1132.149976 0.0019 MDMin: 72 16:12:59 -1132.149978 0.0018 MDMin: 73 16:13:00 -1132.149979 0.0016 MDMin: 74 16:13:01 -1132.149981 0.0020 MDMin: 75 16:13:01 -1132.149982 0.0017 MDMin: 76 16:13:02 -1132.149983 0.0018 MDMin: 77 16:13:03 -1132.149984 0.0016 MDMin: 78 16:13:04 -1132.149987 0.0010 MDMin: 79 16:13:05 -1132.149988 0.0026 MDMin: 80 16:13:05 -1132.149989 0.0022 MDMin: 81 16:13:06 -1132.149992 0.0014 MDMin: 82 16:13:06 -1132.149994 0.0025 MDMin: 83 16:13:07 -1132.149995 0.0021 MDMin: 84 16:13:08 -1132.149998 0.0013 MDMin: 85 16:13:09 -1132.150001 0.0026 MDMin: 86 16:13:09 -1132.150002 0.0008 Optimization terminated successfully. Current function value: 1132.146064 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1899553435396228 Migration Energy: 1.4139808362915574 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:13:12 -2217.209503 2.2589 MDMin: 1 16:13:12 -2217.555331 1.3460 MDMin: 2 16:13:13 -2217.827884 0.3051 MDMin: 3 16:13:14 -2217.885276 0.2992 MDMin: 4 16:13:15 -2217.909484 0.1476 MDMin: 5 16:13:16 -2217.922769 0.1276 MDMin: 6 16:13:17 -2217.930559 0.1171 MDMin: 7 16:13:17 -2217.935191 0.1287 MDMin: 8 16:13:18 -2217.937932 0.1147 MDMin: 9 16:13:19 -2217.939875 0.0883 MDMin: 10 16:13:20 -2217.941525 0.0616 MDMin: 11 16:13:20 -2217.942966 0.0761 MDMin: 12 16:13:21 -2217.944144 0.0657 MDMin: 13 16:13:22 -2217.945060 0.0549 MDMin: 14 16:13:22 -2217.945861 0.0527 MDMin: 15 16:13:22 -2217.946652 0.0454 MDMin: 16 16:13:22 -2217.947327 0.0458 MDMin: 17 16:13:23 -2217.947913 0.0450 MDMin: 18 16:13:23 -2217.948420 0.0307 MDMin: 19 16:13:23 -2217.948920 0.0375 MDMin: 20 16:13:23 -2217.949374 0.0332 MDMin: 21 16:13:23 -2217.949732 0.0327 MDMin: 22 16:13:24 -2217.950041 0.0212 MDMin: 23 16:13:24 -2217.950353 0.0254 MDMin: 24 16:13:24 -2217.950616 0.0232 MDMin: 25 16:13:24 -2217.950840 0.0223 MDMin: 26 16:13:25 -2217.951032 0.0154 MDMin: 27 16:13:25 -2217.951231 0.0183 MDMin: 28 16:13:25 -2217.951417 0.0186 MDMin: 29 16:13:25 -2217.951556 0.0176 MDMin: 30 16:13:26 -2217.951672 0.0111 MDMin: 31 16:13:26 -2217.951785 0.0136 MDMin: 32 16:13:27 -2217.951908 0.0144 MDMin: 33 16:13:27 -2217.951996 0.0139 MDMin: 34 16:13:28 -2217.952067 0.0080 MDMin: 35 16:13:29 -2217.952148 0.0098 MDMin: 36 16:13:30 -2217.952225 0.0112 MDMin: 37 16:13:31 -2217.952278 0.0111 MDMin: 38 16:13:32 -2217.952320 0.0056 MDMin: 39 16:13:33 -2217.952372 0.0069 MDMin: 40 16:13:34 -2217.952425 0.0086 MDMin: 41 16:13:35 -2217.952460 0.0092 MDMin: 42 16:13:35 -2217.952485 0.0037 MDMin: 43 16:13:36 -2217.952519 0.0044 MDMin: 44 16:13:37 -2217.952555 0.0062 MDMin: 45 16:13:37 -2217.952581 0.0079 MDMin: 46 16:13:39 -2217.952594 0.0026 MDMin: 47 16:13:39 -2217.952616 0.0033 MDMin: 48 16:13:40 -2217.952642 0.0035 MDMin: 49 16:13:41 -2217.952667 0.0067 MDMin: 50 16:13:42 -2217.952674 0.0017 MDMin: 51 16:13:43 -2217.952687 0.0031 MDMin: 52 16:13:44 -2217.952705 0.0028 MDMin: 53 16:13:45 -2217.952727 0.0064 MDMin: 54 16:13:46 -2217.952735 0.0042 MDMin: 55 16:13:47 -2217.952738 0.0017 MDMin: 56 16:13:48 -2217.952744 0.0027 MDMin: 57 16:13:49 -2217.952754 0.0032 MDMin: 58 16:13:50 -2217.952760 0.0038 MDMin: 59 16:13:51 -2217.952763 0.0019 MDMin: 60 16:13:52 -2217.952767 0.0023 MDMin: 61 16:13:53 -2217.952775 0.0023 MDMin: 62 16:13:53 -2217.952781 0.0032 MDMin: 63 16:13:53 -2217.952784 0.0018 MDMin: 64 16:13:54 -2217.952787 0.0022 MDMin: 65 16:13:55 -2217.952792 0.0021 MDMin: 66 16:13:56 -2217.952795 0.0020 MDMin: 67 16:13:56 -2217.952798 0.0018 MDMin: 68 16:13:57 -2217.952800 0.0020 MDMin: 69 16:13:58 -2217.952803 0.0020 MDMin: 70 16:13:58 -2217.952806 0.0019 MDMin: 71 16:13:59 -2217.952808 0.0018 MDMin: 72 16:14:00 -2217.952810 0.0014 MDMin: 73 16:14:00 -2217.952812 0.0023 MDMin: 74 16:14:01 -2217.952815 0.0016 MDMin: 75 16:14:02 -2217.952816 0.0020 MDMin: 76 16:14:02 -2217.952818 0.0016 MDMin: 77 16:14:03 -2217.952821 0.0021 MDMin: 78 16:14:04 -2217.952823 0.0016 MDMin: 79 16:14:05 -2217.952824 0.0019 MDMin: 80 16:14:05 -2217.952825 0.0017 MDMin: 81 16:14:06 -2217.952827 0.0013 MDMin: 82 16:14:07 -2217.952829 0.0023 MDMin: 83 16:14:07 -2217.952832 0.0017 MDMin: 84 16:14:08 -2217.952833 0.0022 MDMin: 85 16:14:09 -2217.952835 0.0018 MDMin: 86 16:14:10 -2217.952838 0.0010 MDMin: 87 16:14:10 -2217.952838 0.0026 MDMin: 88 16:14:11 -2217.952840 0.0020 MDMin: 89 16:14:11 -2217.952844 0.0019 MDMin: 90 16:14:12 -2217.952844 0.0017 MDMin: 91 16:14:13 -2217.952845 0.0019 MDMin: 92 16:14:13 -2217.952846 0.0017 MDMin: 93 16:14:14 -2217.952848 0.0018 MDMin: 94 16:14:15 -2217.952848 0.0016 MDMin: 95 16:14:16 -2217.952850 0.0019 MDMin: 96 16:14:16 -2217.952851 0.0017 MDMin: 97 16:14:17 -2217.952851 0.0019 MDMin: 98 16:14:18 -2217.952852 0.0016 MDMin: 99 16:14:19 -2217.952854 0.0010 MDMin: 100 16:14:20 -2217.952854 0.0026 MDMin: 101 16:14:21 -2217.952855 0.0022 MDMin: 102 16:14:21 -2217.952858 0.0014 MDMin: 103 16:14:22 -2217.952858 0.0025 MDMin: 104 16:14:23 -2217.952859 0.0021 MDMin: 105 16:14:24 -2217.952862 0.0013 MDMin: 106 16:14:25 -2217.952863 0.0025 MDMin: 107 16:14:25 -2217.952864 0.0022 MDMin: 108 16:14:26 -2217.952866 0.0016 MDMin: 109 16:14:27 -2217.952867 0.0014 MDMin: 110 16:14:28 -2217.952867 0.0020 MDMin: 111 16:14:28 -2217.952868 0.0018 MDMin: 112 16:14:29 -2217.952869 0.0018 MDMin: 113 16:14:30 -2217.952870 0.0015 MDMin: 114 16:14:31 -2217.952871 0.0019 MDMin: 115 16:14:32 -2217.952872 0.0012 MDMin: 116 16:14:32 -2217.952872 0.0018 MDMin: 117 16:14:33 -2217.952872 0.0014 MDMin: 118 16:14:34 -2217.952873 0.0016 MDMin: 119 16:14:35 -2217.952873 0.0015 MDMin: 120 16:14:35 -2217.952873 0.0013 MDMin: 121 16:14:36 -2217.952873 0.0021 MDMin: 122 16:14:37 -2217.952874 0.0018 MDMin: 123 16:14:38 -2217.952875 0.0017 MDMin: 124 16:14:38 -2217.952876 0.0015 MDMin: 125 16:14:39 -2217.952877 0.0019 MDMin: 126 16:14:40 -2217.952877 0.0017 MDMin: 127 16:14:41 -2217.952878 0.0018 MDMin: 128 16:14:41 -2217.952879 0.0016 MDMin: 129 16:14:42 -2217.952880 0.0019 MDMin: 130 16:14:43 -2217.952880 0.0012 MDMin: 131 16:14:44 -2217.952880 0.0018 MDMin: 132 16:14:45 -2217.952881 0.0014 MDMin: 133 16:14:46 -2217.952881 0.0012 MDMin: 134 16:14:46 -2217.952881 0.0021 MDMin: 135 16:14:47 -2217.952882 0.0018 MDMin: 136 16:14:48 -2217.952883 0.0017 MDMin: 137 16:14:48 -2217.952883 0.0015 MDMin: 138 16:14:49 -2217.952884 0.0019 MDMin: 139 16:14:50 -2217.952885 0.0017 MDMin: 140 16:14:51 -2217.952885 0.0018 MDMin: 141 16:14:51 -2217.952886 0.0016 MDMin: 142 16:14:52 -2217.952887 0.0019 MDMin: 143 16:14:52 -2217.952887 0.0012 MDMin: 144 16:14:53 -2217.952887 0.0018 MDMin: 145 16:14:54 -2217.952888 0.0014 MDMin: 146 16:14:54 -2217.952888 0.0016 MDMin: 147 16:14:55 -2217.952888 0.0014 MDMin: 148 16:14:56 -2217.952889 0.0013 MDMin: 149 16:14:56 -2217.952888 0.0021 MDMin: 150 16:14:56 -2217.952889 0.0018 MDMin: 151 16:14:57 -2217.952890 0.0018 MDMin: 152 16:14:57 -2217.952891 0.0015 MDMin: 153 16:14:58 -2217.952891 0.0019 MDMin: 154 16:14:59 -2217.952892 0.0017 MDMin: 155 16:14:59 -2217.952892 0.0018 MDMin: 156 16:15:00 -2217.952893 0.0016 MDMin: 157 16:15:01 -2217.952893 0.0019 MDMin: 158 16:15:01 -2217.952894 0.0012 MDMin: 159 16:15:02 -2217.952894 0.0018 MDMin: 160 16:15:02 -2217.952894 0.0014 MDMin: 161 16:15:03 -2217.952895 0.0016 MDMin: 162 16:15:03 -2217.952895 0.0014 MDMin: 163 16:15:04 -2217.952895 0.0013 MDMin: 164 16:15:05 -2217.952895 0.0021 MDMin: 165 16:15:05 -2217.952896 0.0018 MDMin: 166 16:15:06 -2217.952896 0.0018 MDMin: 167 16:15:07 -2217.952897 0.0015 MDMin: 168 16:15:07 -2217.952897 0.0019 MDMin: 169 16:15:08 -2217.952898 0.0017 MDMin: 170 16:15:09 -2217.952898 0.0018 MDMin: 171 16:15:10 -2217.952899 0.0016 MDMin: 172 16:15:10 -2217.952899 0.0019 MDMin: 173 16:15:11 -2217.952900 0.0016 MDMin: 174 16:15:11 -2217.952900 0.0019 MDMin: 175 16:15:12 -2217.952900 0.0016 MDMin: 176 16:15:12 -2217.952901 0.0019 MDMin: 177 16:15:13 -2217.952902 0.0012 MDMin: 178 16:15:13 -2217.952902 0.0018 MDMin: 179 16:15:14 -2217.952902 0.0014 MDMin: 180 16:15:15 -2217.952902 0.0012 MDMin: 181 16:15:15 -2217.952902 0.0021 MDMin: 182 16:15:16 -2217.952903 0.0018 MDMin: 183 16:15:16 -2217.952903 0.0017 MDMin: 184 16:15:17 -2217.952904 0.0015 MDMin: 185 16:15:17 -2217.952904 0.0020 MDMin: 186 16:15:18 -2217.952905 0.0017 MDMin: 187 16:15:18 -2217.952905 0.0018 MDMin: 188 16:15:19 -2217.952905 0.0016 MDMin: 189 16:15:19 -2217.952906 0.0019 MDMin: 190 16:15:20 -2217.952906 0.0016 MDMin: 191 16:15:20 -2217.952906 0.0019 MDMin: 192 16:15:20 -2217.952907 0.0016 MDMin: 193 16:15:21 -2217.952908 0.0019 MDMin: 194 16:15:21 -2217.952908 0.0012 MDMin: 195 16:15:21 -2217.952908 0.0018 MDMin: 196 16:15:21 -2217.952908 0.0014 MDMin: 197 16:15:21 -2217.952908 0.0012 MDMin: 198 16:15:21 -2217.952908 0.0021 MDMin: 199 16:15:22 -2217.952909 0.0018 MDMin: 200 16:15:22 -2217.952909 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2217.948949 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1897997684700385 Migration Energy: 1.4112516932536892 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:15:23 -3837.008882 2.2601 MDMin: 1 16:15:24 -3837.355049 1.3466 MDMin: 2 16:15:25 -3837.627732 0.3053 MDMin: 3 16:15:25 -3837.685139 0.2992 MDMin: 4 16:15:26 -3837.709350 0.1476 MDMin: 5 16:15:27 -3837.722642 0.1277 MDMin: 6 16:15:28 -3837.730437 0.1171 MDMin: 7 16:15:28 -3837.735062 0.1286 MDMin: 8 16:15:29 -3837.737787 0.1145 MDMin: 9 16:15:29 -3837.739711 0.0878 MDMin: 10 16:15:30 -3837.741343 0.0613 MDMin: 11 16:15:30 -3837.742766 0.0756 MDMin: 12 16:15:31 -3837.743930 0.0651 MDMin: 13 16:15:31 -3837.744837 0.0545 MDMin: 14 16:15:32 -3837.745636 0.0524 MDMin: 15 16:15:32 -3837.746426 0.0452 MDMin: 16 16:15:33 -3837.747108 0.0458 MDMin: 17 16:15:34 -3837.747708 0.0452 MDMin: 18 16:15:34 -3837.748233 0.0312 MDMin: 19 16:15:35 -3837.748755 0.0381 MDMin: 20 16:15:35 -3837.749239 0.0341 MDMin: 21 16:15:36 -3837.749631 0.0343 MDMin: 22 16:15:36 -3837.749974 0.0223 MDMin: 23 16:15:37 -3837.750321 0.0270 MDMin: 24 16:15:38 -3837.750630 0.0246 MDMin: 25 16:15:38 -3837.750899 0.0246 MDMin: 26 16:15:38 -3837.751132 0.0171 MDMin: 27 16:15:39 -3837.751375 0.0202 MDMin: 28 16:15:39 -3837.751610 0.0206 MDMin: 29 16:15:40 -3837.751797 0.0207 MDMin: 30 16:15:41 -3837.751952 0.0136 MDMin: 31 16:15:41 -3837.752110 0.0160 MDMin: 32 16:15:42 -3837.752281 0.0168 MDMin: 33 16:15:42 -3837.752416 0.0175 MDMin: 34 16:15:43 -3837.752525 0.0108 MDMin: 35 16:15:44 -3837.752641 0.0125 MDMin: 36 16:15:44 -3837.752756 0.0136 MDMin: 37 16:15:45 -3837.752856 0.0150 MDMin: 38 16:15:45 -3837.752932 0.0086 MDMin: 39 16:15:46 -3837.753015 0.0097 MDMin: 40 16:15:47 -3837.753103 0.0109 MDMin: 41 16:15:47 -3837.753172 0.0128 MDMin: 42 16:15:48 -3837.753226 0.0068 MDMin: 43 16:15:49 -3837.753285 0.0074 MDMin: 44 16:15:49 -3837.753349 0.0086 MDMin: 45 16:15:50 -3837.753402 0.0108 MDMin: 46 16:15:50 -3837.753440 0.0053 MDMin: 47 16:15:51 -3837.753482 0.0056 MDMin: 48 16:15:52 -3837.753527 0.0065 MDMin: 49 16:15:52 -3837.753570 0.0091 MDMin: 50 16:15:53 -3837.753597 0.0044 MDMin: 51 16:15:53 -3837.753624 0.0042 MDMin: 52 16:15:54 -3837.753659 0.0048 MDMin: 53 16:15:55 -3837.753692 0.0073 MDMin: 54 16:15:55 -3837.753710 0.0038 MDMin: 55 16:15:56 -3837.753730 0.0031 MDMin: 56 16:15:56 -3837.753755 0.0034 MDMin: 57 16:15:57 -3837.753779 0.0053 MDMin: 58 16:15:57 -3837.753796 0.0034 MDMin: 59 16:15:58 -3837.753809 0.0027 MDMin: 60 16:15:58 -3837.753826 0.0023 MDMin: 61 16:15:58 -3837.753845 0.0038 MDMin: 62 16:15:59 -3837.753858 0.0031 MDMin: 63 16:15:59 -3837.753868 0.0018 MDMin: 64 16:16:00 -3837.753879 0.0026 MDMin: 65 16:16:00 -3837.753895 0.0029 MDMin: 66 16:16:00 -3837.753906 0.0032 MDMin: 67 16:16:01 -3837.753914 0.0020 MDMin: 68 16:16:01 -3837.753921 0.0023 MDMin: 69 16:16:01 -3837.753934 0.0024 MDMin: 70 16:16:02 -3837.753943 0.0029 MDMin: 71 16:16:02 -3837.753949 0.0018 MDMin: 72 16:16:02 -3837.753955 0.0022 MDMin: 73 16:16:02 -3837.753963 0.0022 MDMin: 74 16:16:03 -3837.753971 0.0023 MDMin: 75 16:16:03 -3837.753976 0.0018 MDMin: 76 16:16:04 -3837.753980 0.0021 MDMin: 77 16:16:04 -3837.753985 0.0021 MDMin: 78 16:16:04 -3837.753992 0.0022 MDMin: 79 16:16:04 -3837.753996 0.0019 MDMin: 80 16:16:05 -3837.753999 0.0015 MDMin: 81 16:16:05 -3837.754002 0.0023 MDMin: 82 16:16:05 -3837.754008 0.0020 MDMin: 83 16:16:05 -3837.754011 0.0022 MDMin: 84 16:16:06 -3837.754014 0.0018 MDMin: 85 16:16:06 -3837.754017 0.0020 MDMin: 86 16:16:06 -3837.754020 0.0020 MDMin: 87 16:16:07 -3837.754024 0.0023 MDMin: 88 16:16:07 -3837.754026 0.0018 MDMin: 89 16:16:07 -3837.754028 0.0013 MDMin: 90 16:16:08 -3837.754030 0.0023 MDMin: 91 16:16:08 -3837.754034 0.0017 MDMin: 92 16:16:08 -3837.754035 0.0019 MDMin: 93 16:16:08 -3837.754038 0.0018 MDMin: 94 16:16:09 -3837.754040 0.0020 MDMin: 95 16:16:09 -3837.754042 0.0019 MDMin: 96 16:16:09 -3837.754045 0.0019 MDMin: 97 16:16:10 -3837.754046 0.0018 MDMin: 98 16:16:10 -3837.754048 0.0012 MDMin: 99 16:16:11 -3837.754049 0.0023 MDMin: 100 16:16:11 -3837.754052 0.0016 MDMin: 101 16:16:11 -3837.754053 0.0019 MDMin: 102 16:16:11 -3837.754055 0.0015 MDMin: 103 16:16:12 -3837.754056 0.0021 MDMin: 104 16:16:12 -3837.754058 0.0016 MDMin: 105 16:16:12 -3837.754059 0.0018 MDMin: 106 16:16:13 -3837.754060 0.0017 MDMin: 107 16:16:13 -3837.754062 0.0018 MDMin: 108 16:16:13 -3837.754063 0.0017 MDMin: 109 16:16:14 -3837.754064 0.0012 MDMin: 110 16:16:14 -3837.754064 0.0023 MDMin: 111 16:16:14 -3837.754067 0.0016 MDMin: 112 16:16:14 -3837.754068 0.0022 MDMin: 113 16:16:15 -3837.754070 0.0017 MDMin: 114 16:16:15 -3837.754072 0.0020 MDMin: 115 16:16:15 -3837.754072 0.0013 MDMin: 116 16:16:16 -3837.754073 0.0019 MDMin: 117 16:16:16 -3837.754074 0.0015 MDMin: 118 16:16:16 -3837.754075 0.0012 MDMin: 119 16:16:17 -3837.754074 0.0022 MDMin: 120 16:16:17 -3837.754076 0.0018 MDMin: 121 16:16:17 -3837.754077 0.0020 MDMin: 122 16:16:18 -3837.754078 0.0017 MDMin: 123 16:16:18 -3837.754079 0.0018 MDMin: 124 16:16:18 -3837.754080 0.0013 MDMin: 125 16:16:19 -3837.754080 0.0019 MDMin: 126 16:16:19 -3837.754081 0.0014 MDMin: 127 16:16:20 -3837.754081 0.0017 MDMin: 128 16:16:20 -3837.754082 0.0015 MDMin: 129 16:16:21 -3837.754082 0.0013 MDMin: 130 16:16:21 -3837.754082 0.0021 MDMin: 131 16:16:21 -3837.754083 0.0018 MDMin: 132 16:16:22 -3837.754084 0.0017 MDMin: 133 16:16:22 -3837.754085 0.0015 MDMin: 134 16:16:22 -3837.754085 0.0019 MDMin: 135 16:16:23 -3837.754086 0.0017 MDMin: 136 16:16:23 -3837.754087 0.0018 MDMin: 137 16:16:24 -3837.754087 0.0016 MDMin: 138 16:16:24 -3837.754088 0.0019 MDMin: 139 16:16:24 -3837.754089 0.0017 MDMin: 140 16:16:25 -3837.754089 0.0018 MDMin: 141 16:16:25 -3837.754089 0.0016 MDMin: 142 16:16:25 -3837.754090 0.0019 MDMin: 143 16:16:25 -3837.754091 0.0013 MDMin: 144 16:16:26 -3837.754091 0.0018 MDMin: 145 16:16:26 -3837.754091 0.0014 MDMin: 146 16:16:27 -3837.754092 0.0013 MDMin: 147 16:16:27 -3837.754092 0.0021 MDMin: 148 16:16:27 -3837.754092 0.0018 MDMin: 149 16:16:28 -3837.754093 0.0017 MDMin: 150 16:16:28 -3837.754094 0.0015 MDMin: 151 16:16:28 -3837.754094 0.0019 MDMin: 152 16:16:29 -3837.754095 0.0017 MDMin: 153 16:16:29 -3837.754095 0.0018 MDMin: 154 16:16:30 -3837.754096 0.0016 MDMin: 155 16:16:30 -3837.754096 0.0019 MDMin: 156 16:16:31 -3837.754097 0.0012 MDMin: 157 16:16:31 -3837.754097 0.0018 MDMin: 158 16:16:31 -3837.754097 0.0014 MDMin: 159 16:16:32 -3837.754098 0.0016 MDMin: 160 16:16:32 -3837.754098 0.0015 MDMin: 161 16:16:32 -3837.754098 0.0013 MDMin: 162 16:16:33 -3837.754098 0.0021 MDMin: 163 16:16:33 -3837.754099 0.0018 MDMin: 164 16:16:33 -3837.754099 0.0018 MDMin: 165 16:16:34 -3837.754100 0.0015 MDMin: 166 16:16:34 -3837.754100 0.0019 MDMin: 167 16:16:34 -3837.754101 0.0017 MDMin: 168 16:16:35 -3837.754101 0.0018 MDMin: 169 16:16:35 -3837.754102 0.0016 MDMin: 170 16:16:36 -3837.754102 0.0019 MDMin: 171 16:16:36 -3837.754103 0.0016 MDMin: 172 16:16:36 -3837.754103 0.0018 MDMin: 173 16:16:37 -3837.754103 0.0016 MDMin: 174 16:16:37 -3837.754104 0.0019 MDMin: 175 16:16:37 -3837.754104 0.0012 MDMin: 176 16:16:38 -3837.754105 0.0018 MDMin: 177 16:16:38 -3837.754105 0.0014 MDMin: 178 16:16:38 -3837.754105 0.0012 MDMin: 179 16:16:38 -3837.754105 0.0021 MDMin: 180 16:16:39 -3837.754105 0.0018 MDMin: 181 16:16:39 -3837.754106 0.0017 MDMin: 182 16:16:39 -3837.754106 0.0015 MDMin: 183 16:16:40 -3837.754106 0.0019 MDMin: 184 16:16:40 -3837.754107 0.0017 MDMin: 185 16:16:40 -3837.754107 0.0018 MDMin: 186 16:16:41 -3837.754108 0.0016 MDMin: 187 16:16:41 -3837.754108 0.0019 MDMin: 188 16:16:42 -3837.754109 0.0016 MDMin: 189 16:16:42 -3837.754109 0.0018 MDMin: 190 16:16:42 -3837.754109 0.0016 MDMin: 191 16:16:42 -3837.754110 0.0019 MDMin: 192 16:16:43 -3837.754110 0.0012 MDMin: 193 16:16:43 -3837.754110 0.0018 MDMin: 194 16:16:43 -3837.754111 0.0014 MDMin: 195 16:16:44 -3837.754111 0.0012 MDMin: 196 16:16:44 -3837.754110 0.0021 MDMin: 197 16:16:44 -3837.754111 0.0018 MDMin: 198 16:16:44 -3837.754112 0.0017 MDMin: 199 16:16:45 -3837.754112 0.0015 MDMin: 200 16:16:45 -3837.754112 0.0019 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3837.750152 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1897346739128807 Migration Energy: 1.4101128498787148 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.4139808362915574, 1.1899553435396228] [5, 1.4112516932536892, 1.1897997684700385] [6, 1.4101128498787148, 1.1897346739128807] [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: [1.4139808362915574, 1.4112516932536892] Fitting Results: (array([1.40838833, 0.3579204 ]), 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: [1.4112516932536892, 1.4101128498787148] Fitting Results: (array([1.4085485 , 0.33789858]), 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: [1.4139808362915574, 1.4112516932536892, 1.4101128498787148] Fitting Results: (array([1.40845878, 0.35282889]), array([1.39052566e-09]), 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: [1.1899553435396228, 1.1897997684700385] Fitting Results: (array([1.18963654, 0.02040329]), 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: [1.1897997684700385, 1.1897346739128807] Fitting Results: (array([1.18964526, 0.01931377]), 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: [1.1899553435396228, 1.1897997684700385, 1.1897346739128807] Fitting Results: (array([1.18964038, 0.02012623]), array([4.11757046e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.4085485045834207, 8.972800010442761e-05] Vacancy Formation Energy: [1.1896452583123889, 4.882688344975961e-06] 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" 1.4085485045834207 "source-unit" "eV" "source-std-uncert-value" 8.972800010442761e-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" 3.5213917642831802 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917642831802 "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" [ "Ni" ] } } { "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" 1.1896452583123889 "source-unit" "eV" "source-std-uncert-value" 4.882688344975961e-06 } "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" 3.5213917642831802 "source-unit" "angstrom" } "host-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "host-c" { "source-value" 3.5213917642831802 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800000000099626 "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" 3.5213917642831802 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5213917642831802 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5213917642831802 "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" [ "Ni" ] } } ]