element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP24_194_ab2f_e2f Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0015', '9.9327003', '0.37624143', '0.16498622', '0.58251967', '0.041267423', '0.79389808'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.25 ] [0.33333333 0.66666667 0.16498622] [0.33333333 0.66666667 0.58251967] [0. 0. 0.37624143] [0.33333333 0.66666667 0.04126742] [0.33333333 0.66666667 0.79389808]] spacegroup = 194 cell = [[3.0015, 0, 0], [-1.50075, 2.599375249459, 0], [0, 0, 29.813]] ========================================= Step Time Energy fmax BFGS: 0 11:36:34 -497.088706 0.786376 BFGS: 1 11:36:35 -497.131289 0.757939 BFGS: 2 11:36:35 -497.195090 0.685878 BFGS: 3 11:36:35 -497.268321 0.901606 BFGS: 4 11:36:35 -497.337388 1.059949 BFGS: 5 11:36:35 -497.405432 1.066402 BFGS: 6 11:36:35 -497.469315 0.971627 BFGS: 7 11:36:35 -497.525938 0.804559 BFGS: 8 11:36:35 -497.569743 0.581713 BFGS: 9 11:36:35 -497.598896 0.308754 BFGS: 10 11:36:35 -497.609342 0.127082 BFGS: 11 11:36:35 -497.610629 0.093032 BFGS: 12 11:36:35 -497.611879 0.039101 BFGS: 13 11:36:35 -497.612056 0.038918 BFGS: 14 11:36:35 -497.612578 0.023827 BFGS: 15 11:36:35 -497.612783 0.016021 BFGS: 16 11:36:35 -497.612864 0.007379 BFGS: 17 11:36:35 -497.612845 0.007384 BFGS: 18 11:36:35 -497.612881 0.006909 BFGS: 19 11:36:35 -497.612859 0.005869 BFGS: 20 11:36:35 -497.612879 0.008165 BFGS: 21 11:36:35 -497.612890 0.009199 BFGS: 22 11:36:35 -497.612889 0.005880 BFGS: 23 11:36:35 -497.612925 0.001616 BFGS: 24 11:36:35 -497.612919 0.000133 BFGS: 25 11:36:35 -497.612921 0.000015 BFGS: 26 11:36:35 -497.612932 0.000004 BFGS: 27 11:36:35 -497.612941 0.000002 BFGS: 28 11:36:35 -497.612932 0.000003 BFGS: 29 11:36:35 -497.612922 0.000002 BFGS: 30 11:36:35 -497.612946 0.000002 BFGS: 31 11:36:35 -497.612909 0.000002 BFGS: 32 11:36:35 -497.612946 0.000002 BFGS: 33 11:36:35 -497.612922 0.000003 BFGS: 34 11:36:35 -497.612936 0.000002 BFGS: 35 11:36:35 -497.612920 0.000002 BFGS: 36 11:36:35 -497.612938 0.000001 BFGS: 37 11:36:35 -497.612922 0.000001 BFGS: 38 11:36:35 -497.612941 0.000001 BFGS: 39 11:36:35 -497.612923 0.000002 BFGS: 40 11:36:35 -497.612940 0.000001 BFGS: 41 11:36:35 -497.612935 0.000006 BFGS: 42 11:36:35 -497.612931 0.000002 BFGS: 43 11:36:35 -497.612941 0.000003 BFGS: 44 11:36:35 -497.612956 0.000009 BFGS: 45 11:36:35 -497.612947 0.000002 BFGS: 46 11:36:35 -497.612948 0.000001 BFGS: 47 11:36:35 -497.612908 0.000002 BFGS: 48 11:36:35 -497.612939 0.000001 BFGS: 49 11:36:35 -497.612938 0.000001 BFGS: 50 11:36:35 -497.612950 0.000001 BFGS: 51 11:36:35 -497.612942 0.000001 BFGS: 52 11:36:35 -497.612940 0.000001 BFGS: 53 11:36:35 -497.612921 0.000001 BFGS: 54 11:36:35 -497.612942 0.000001 BFGS: 55 11:36:35 -497.612918 0.000002 BFGS: 56 11:36:35 -497.612948 0.000002 BFGS: 57 11:36:35 -497.612947 0.000002 BFGS: 58 11:36:35 -497.612912 0.000002 BFGS: 59 11:36:35 -497.612935 0.000006 BFGS: 60 11:36:35 -497.612953 0.000005 BFGS: 61 11:36:35 -497.612951 0.000006 BFGS: 62 11:36:35 -497.612971 0.000003 BFGS: 63 11:36:35 -497.612960 0.000002 BFGS: 64 11:36:35 -497.612950 0.000002 BFGS: 65 11:36:35 -497.612944 0.000001 BFGS: 66 11:36:35 -497.612934 0.000002 BFGS: 67 11:36:36 -497.612948 0.000002 BFGS: 68 11:36:36 -497.612937 0.000001 BFGS: 69 11:36:36 -497.612937 0.000001 BFGS: 70 11:36:36 -497.612941 0.000006 BFGS: 71 11:36:36 -497.612953 0.000004 BFGS: 72 11:36:36 -497.612953 0.000002 BFGS: 73 11:36:36 -497.612949 0.000002 BFGS: 74 11:36:36 -497.612949 0.000001 BFGS: 75 11:36:36 -497.612943 0.000001 BFGS: 76 11:36:36 -497.612947 0.000006 BFGS: 77 11:36:36 -497.612947 0.000006 BFGS: 78 11:36:36 -497.612911 0.000006 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-497.612956 0.000001 BFGS: 130 11:36:36 -497.612954 0.000001 BFGS: 131 11:36:36 -497.612946 0.000001 BFGS: 132 11:36:36 -497.612953 0.000001 BFGS: 133 11:36:36 -497.612946 0.000001 BFGS: 134 11:36:36 -497.612952 0.000001 BFGS: 135 11:36:36 -497.612945 0.000001 BFGS: 136 11:36:37 -497.612947 0.000001 BFGS: 137 11:36:37 -497.612949 0.000001 BFGS: 138 11:36:37 -497.612947 0.000001 BFGS: 139 11:36:37 -497.612950 0.000001 BFGS: 140 11:36:37 -497.612940 0.000006 BFGS: 141 11:36:37 -497.612946 0.000001 BFGS: 142 11:36:37 -497.612953 0.000001 BFGS: 143 11:36:37 -497.612945 0.000001 BFGS: 144 11:36:37 -497.612951 0.000001 BFGS: 145 11:36:37 -497.612945 0.000001 BFGS: 146 11:36:37 -497.612947 0.000001 BFGS: 147 11:36:37 -497.612950 0.000001 BFGS: 148 11:36:37 -497.612940 0.000006 BFGS: 149 11:36:37 -497.612946 0.000002 BFGS: 150 11:36:37 -497.612953 0.000001 BFGS: 151 11:36:37 -497.612938 0.000006 BFGS: 152 11:36:37 -497.612947 0.000001 BFGS: 153 11:36:37 -497.612955 0.000001 BFGS: 154 11:36:37 -497.612946 0.000006 BFGS: 155 11:36:37 -497.612948 0.000002 BFGS: 156 11:36:37 -497.612954 0.000001 BFGS: 157 11:36:37 -497.612952 0.000001 BFGS: 158 11:36:37 -497.612952 0.000001 BFGS: 159 11:36:37 -497.612950 0.000001 BFGS: 160 11:36:37 -497.612944 0.000006 BFGS: 161 11:36:37 -497.612956 0.000001 BFGS: 162 11:36:37 -497.612953 0.000001 BFGS: 163 11:36:37 -497.612944 0.000006 BFGS: 164 11:36:37 -497.612957 0.000001 BFGS: 165 11:36:37 -497.612952 0.000001 BFGS: 166 11:36:37 -497.612945 0.000006 BFGS: 167 11:36:37 -497.612957 0.000001 BFGS: 168 11:36:37 -497.612947 0.000006 BFGS: 169 11:36:37 -497.612958 0.000002 BFGS: 170 11:36:37 -497.612956 0.000002 BFGS: 171 11:36:37 -497.612953 0.000001 BFGS: 172 11:36:37 -497.612953 0.000002 BFGS: 173 11:36:37 -497.612952 0.000001 BFGS: 174 11:36:38 -497.612953 0.000001 BFGS: 175 11:36:38 -497.612944 0.000006 BFGS: 176 11:36:38 -497.612958 0.000001 BFGS: 177 11:36:38 -497.612949 0.000001 BFGS: 178 11:36:38 -497.612957 0.000001 BFGS: 179 11:36:38 -497.612948 0.000001 BFGS: 180 11:36:38 -497.612949 0.000006 BFGS: 181 11:36:38 -497.612953 0.000001 BFGS: 182 11:36:38 -497.612954 0.000002 BFGS: 183 11:36:38 -497.612952 0.000001 BFGS: 184 11:36:38 -497.612953 0.000001 BFGS: 185 11:36:38 -497.612945 0.000006 BFGS: 186 11:36:38 -497.612954 0.000002 BFGS: 187 11:36:38 -497.612953 0.000001 BFGS: 188 11:36:38 -497.612953 0.000001 BFGS: 189 11:36:38 -497.612952 0.000001 BFGS: 190 11:36:38 -497.612946 0.000001 BFGS: 191 11:36:38 -497.612953 0.000001 BFGS: 192 11:36:38 -497.612950 0.000001 BFGS: 193 11:36:38 -497.612940 0.000006 BFGS: 194 11:36:38 -497.612957 0.000001 BFGS: 195 11:36:38 -497.612949 0.000001 BFGS: 196 11:36:38 -497.612952 0.000001 BFGS: 197 11:36:38 -497.612952 0.000002 BFGS: 198 11:36:38 -497.612940 0.000006 BFGS: 199 11:36:38 -497.612958 0.000001 BFGS: 200 11:36:38 -497.612953 0.000001 BFGS: 201 11:36:38 -497.612946 0.000006 BFGS: 202 11:36:38 -497.612953 0.000001 BFGS: 203 11:36:38 -497.612954 0.000001 BFGS: 204 11:36:38 -497.612953 0.000001 BFGS: 205 11:36:38 -497.612953 0.000001 BFGS: 206 11:36:38 -497.612948 0.000001 BFGS: 207 11:36:38 -497.612943 0.000006 BFGS: 208 11:36:39 -497.612956 0.000002 BFGS: 209 11:36:39 -497.612952 0.000001 BFGS: 210 11:36:39 -497.612948 0.000006 BFGS: 211 11:36:39 -497.612956 0.000001 BFGS: 212 11:36:39 -497.612948 0.000001 BFGS: 213 11:36:39 -497.612957 0.000001 BFGS: 214 11:36:39 -497.612942 0.000006 BFGS: 215 11:36:39 -497.612958 0.000002 BFGS: 216 11:36:39 -497.612953 0.000001 BFGS: 217 11:36:39 -497.612953 0.000002 BFGS: 218 11:36:39 -497.612952 0.000001 BFGS: 219 11:36:39 -497.612940 0.000006 BFGS: 220 11:36:39 -497.612952 0.000006 BFGS: 221 11:36:39 -497.612950 0.000006 BFGS: 222 11:36:39 -497.612949 0.000006 BFGS: 223 11:36:39 -497.612953 0.000006 BFGS: 224 11:36:39 -497.612952 0.000005 BFGS: 225 11:36:39 -497.612951 0.000002 BFGS: 226 11:36:39 -497.612944 0.000002 BFGS: 227 11:36:39 -497.612943 0.000001 BFGS: 228 11:36:39 -497.612931 0.000006 BFGS: 229 11:36:39 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-497.612926 0.000001 BFGS: 255 11:36:40 -497.612944 0.000002 BFGS: 256 11:36:40 -497.612941 0.000001 BFGS: 257 11:36:40 -497.612941 0.000001 BFGS: 258 11:36:40 -497.612940 0.000001 BFGS: 259 11:36:40 -497.612935 0.000006 BFGS: 260 11:36:40 -497.612945 0.000001 BFGS: 261 11:36:40 -497.612941 0.000001 BFGS: 262 11:36:40 -497.612944 0.000001 BFGS: 263 11:36:40 -497.612934 0.000006 BFGS: 264 11:36:40 -497.612949 0.000002 BFGS: 265 11:36:40 -497.612935 0.000006 BFGS: 266 11:36:40 -497.612949 0.000002 BFGS: 267 11:36:40 -497.612943 0.000001 BFGS: 268 11:36:40 -497.612945 0.000001 BFGS: 269 11:36:40 -497.612943 0.000001 BFGS: 270 11:36:41 -497.612934 0.000006 BFGS: 271 11:36:41 -497.612951 0.000002 BFGS: 272 11:36:41 -497.612944 0.000001 BFGS: 273 11:36:41 -497.612935 0.000006 BFGS: 274 11:36:41 -497.612943 0.000006 BFGS: 275 11:36:41 -497.612945 0.000001 BFGS: 276 11:36:41 -497.612947 0.000001 BFGS: 277 11:36:41 -497.612943 0.000001 BFGS: 278 11:36:41 -497.612945 0.000001 BFGS: 279 11:36:41 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9910 11:38:55 -497.612938 0.000013 BFGS: 9911 11:38:55 -497.612942 0.000013 BFGS: 9912 11:38:55 -497.612938 0.000012 BFGS: 9913 11:38:55 -497.612938 0.000012 BFGS: 9914 11:38:55 -497.612934 0.000012 BFGS: 9915 11:38:55 -497.612934 0.000012 BFGS: 9916 11:38:55 -497.612935 0.000012 BFGS: 9917 11:38:55 -497.612943 0.000013 BFGS: 9918 11:38:55 -497.612935 0.000012 BFGS: 9919 11:38:55 -497.612935 0.000012 BFGS: 9920 11:38:55 -497.612935 0.000012 BFGS: 9921 11:38:55 -497.612935 0.000012 BFGS: 9922 11:38:55 -497.612939 0.000013 BFGS: 9923 11:38:55 -497.612931 0.000008 BFGS: 9924 11:38:55 -497.612942 0.000013 BFGS: 9925 11:38:55 -497.612938 0.000013 BFGS: 9926 11:38:55 -497.612942 0.000013 BFGS: 9927 11:38:55 -497.612938 0.000012 BFGS: 9928 11:38:55 -497.612938 0.000012 BFGS: 9929 11:38:55 -497.612927 0.000008 BFGS: 9930 11:38:55 -497.612947 0.000013 BFGS: 9931 11:38:55 -497.612942 0.000013 BFGS: 9932 11:38:55 -497.612938 0.000013 BFGS: 9933 11:38:55 -497.612942 0.000013 BFGS: 9934 11:38:55 -497.612938 0.000013 BFGS: 9935 11:38:55 -497.612942 0.000013 BFGS: 9936 11:38:55 -497.612926 0.000008 BFGS: 9937 11:38:55 -497.612947 0.000013 BFGS: 9938 11:38:55 -497.612942 0.000013 BFGS: 9939 11:38:55 -497.612931 0.000008 BFGS: 9940 11:38:55 -497.612947 0.000013 BFGS: 9941 11:38:55 -497.612943 0.000013 BFGS: 9942 11:38:55 -497.612943 0.000013 BFGS: 9943 11:38:55 -497.612938 0.000013 BFGS: 9944 11:38:55 -497.612942 0.000013 BFGS: 9945 11:38:55 -497.612938 0.000013 BFGS: 9946 11:38:55 -497.612942 0.000013 BFGS: 9947 11:38:55 -497.612934 0.000012 BFGS: 9948 11:38:55 -497.612934 0.000012 BFGS: 9949 11:38:55 -497.612939 0.000013 BFGS: 9950 11:38:55 -497.612932 0.000008 BFGS: 9951 11:38:55 -497.612947 0.000013 BFGS: 9952 11:38:55 -497.612942 0.000013 BFGS: 9953 11:38:55 -497.612938 0.000013 BFGS: 9954 11:38:55 -497.612938 0.000013 BFGS: 9955 11:38:55 -497.612942 0.000013 BFGS: 9956 11:38:55 -497.612934 0.000012 BFGS: 9957 11:38:55 -497.612927 0.000008 BFGS: 9958 11:38:55 -497.612947 0.000013 BFGS: 9959 11:38:55 -497.612942 0.000013 BFGS: 9960 11:38:55 -497.612938 0.000013 BFGS: 9961 11:38:55 -497.612935 0.000008 BFGS: 9962 11:38:55 -497.612947 0.000013 BFGS: 9963 11:38:55 -497.612943 0.000013 BFGS: 9964 11:38:55 -497.612938 0.000013 BFGS: 9965 11:38:55 -497.612942 0.000013 BFGS: 9966 11:38:55 -497.612938 0.000013 BFGS: 9967 11:38:55 -497.612935 0.000008 BFGS: 9968 11:38:55 -497.612947 0.000013 BFGS: 9969 11:38:55 -497.612943 0.000013 BFGS: 9970 11:38:55 -497.612938 0.000013 BFGS: 9971 11:38:55 -497.612942 0.000013 BFGS: 9972 11:38:55 -497.612938 0.000013 BFGS: 9973 11:38:55 -497.612942 0.000013 BFGS: 9974 11:38:55 -497.612934 0.000012 BFGS: 9975 11:38:55 -497.612934 0.000012 BFGS: 9976 11:38:55 -497.612939 0.000013 BFGS: 9977 11:38:55 -497.612939 0.000013 BFGS: 9978 11:38:55 -497.612928 0.000008 BFGS: 9979 11:38:55 -497.612943 0.000013 BFGS: 9980 11:38:55 -497.612942 0.000013 BFGS: 9981 11:38:55 -497.612938 0.000013 BFGS: 9982 11:38:55 -497.612942 0.000013 BFGS: 9983 11:38:55 -497.612938 0.000012 BFGS: 9984 11:38:55 -497.612934 0.000012 BFGS: 9985 11:38:55 -497.612938 0.000012 BFGS: 9986 11:38:55 -497.612934 0.000012 BFGS: 9987 11:38:56 -497.612935 0.000012 BFGS: 9988 11:38:56 -497.612939 0.000013 BFGS: 9989 11:38:56 -497.612939 0.000013 BFGS: 9990 11:38:56 -497.612935 0.000012 BFGS: 9991 11:38:56 -497.612935 0.000012 BFGS: 9992 11:38:56 -497.612927 0.000008 BFGS: 9993 11:38:56 -497.612942 0.000013 BFGS: 9994 11:38:56 -497.612938 0.000013 BFGS: 9995 11:38:56 -497.612942 0.000013 BFGS: 9996 11:38:56 -497.612938 0.000013 BFGS: 9997 11:38:56 -497.612942 0.000013 BFGS: 9998 11:38:56 -497.612934 0.000012 BFGS: 9999 11:38:56 -497.612934 0.000012 BFGS: 10000 11:38:56 -497.612939 0.000013 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.80362594679407e-06 eV/Angstrom Maximum stress component: 1.343845115021232e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 1.50544478e-34 2.50000000e-01] [1.47593584e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 1.65310461e-01] [6.66666667e-01 3.33333333e-01 6.65310461e-01] [6.66666667e-01 3.33333333e-01 8.34689539e-01] [3.33333333e-01 6.66666667e-01 3.34689539e-01] [3.33333333e-01 6.66666667e-01 5.82663125e-01] [6.66666667e-01 3.33333333e-01 8.26631250e-02] [6.66666667e-01 3.33333333e-01 4.17336875e-01] [3.33333333e-01 6.66666667e-01 9.17336875e-01] [1.76760343e-35 0.00000000e+00 3.76006500e-01] [0.00000000e+00 2.39228028e-35 8.76006500e-01] [0.00000000e+00 3.30798827e-35 6.23993500e-01] [4.21810978e-36 0.00000000e+00 1.23993500e-01] [3.33333333e-01 6.66666667e-01 4.13312807e-02] [6.66666667e-01 3.33333333e-01 5.41331281e-01] [6.66666667e-01 3.33333333e-01 9.58668719e-01] [3.33333333e-01 6.66666667e-01 4.58668719e-01] [3.33333333e-01 6.66666667e-01 7.93214672e-01] [6.66666667e-01 3.33333333e-01 2.93214672e-01] [6.66666667e-01 3.33333333e-01 2.06785328e-01] [3.33333333e-01 6.66666667e-01 7.06785328e-01]] cellpar = Cell([[2.948044314315151, 5.4174394941745636e-18, 3.377047791866609e-31], [-1.4740221571575756, 2.553081267678778, 6.754102553437923e-31], [4.363304748937219e-30, 1.2595767045016913e-29, 29.28810011879323]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62571007e-24 -8.44743731e-24 -2.60720220e-54] [-1.62571007e-24 8.44743731e-24 2.60720220e-54] [ 2.03213758e-25 1.75988277e-25 -1.98657344e-06] [ 3.04820638e-25 -1.75988277e-25 -1.98657344e-06] [-1.01606879e-24 5.27964832e-25 1.98657344e-06] [-3.04820638e-25 -1.75988277e-25 1.98657344e-06] [-9.52564493e-27 5.49963366e-27 -9.59651858e-07] [ 1.90512899e-26 -4.12711995e-37 -9.59651858e-07] [ 9.52564493e-27 -5.49963366e-27 9.59651858e-07] [-1.90512899e-26 4.12711995e-37 9.59651858e-07] [-1.01606879e-25 8.79941386e-26 2.13552381e-07] [ 5.08034396e-26 -8.79941386e-26 2.13552381e-07] [ 1.01606879e-25 -8.79941386e-26 -2.13552381e-07] [-5.08034396e-26 8.79941386e-26 -2.13552381e-07] [-7.93803745e-28 3.43727101e-28 -6.40926730e-06] [ 1.19070562e-27 -1.03118131e-27 -6.40926730e-06] [ 1.19070562e-27 1.03118131e-27 6.40926730e-06] [-7.93803743e-28 1.03118131e-27 6.40926730e-06] [-1.01359574e-36 -2.92599681e-36 -6.80362595e-06] [ 4.06427517e-25 7.03953109e-25 -6.80362595e-06] [ 8.12855034e-25 -1.40790622e-24 6.80362595e-06] [-1.21928255e-24 7.03953109e-25 6.80362595e-06]] stress = [ 1.34384512e-06 1.34384512e-06 -3.50984098e-07 5.65668256e-33 -5.04504296e-33 -5.06166142e-22] energy per atom = -20.73387246577574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0