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 11:42:34 -497.088706 0.786376 BFGS: 1 11:42:35 -497.131289 0.757939 BFGS: 2 11:42:35 -497.195090 0.685878 BFGS: 3 11:42:35 -497.268321 0.901606 BFGS: 4 11:42:35 -497.337388 1.059949 BFGS: 5 11:42:35 -497.405432 1.066402 BFGS: 6 11:42:35 -497.469315 0.971627 BFGS: 7 11:42:35 -497.525938 0.804559 BFGS: 8 11:42:35 -497.569743 0.581713 BFGS: 9 11:42:35 -497.598896 0.308754 BFGS: 10 11:42:35 -497.609342 0.127082 BFGS: 11 11:42:35 -497.610629 0.093032 BFGS: 12 11:42:35 -497.611879 0.039101 BFGS: 13 11:42:35 -497.612063 0.038919 BFGS: 14 11:42:35 -497.612569 0.023828 BFGS: 15 11:42:35 -497.612764 0.016028 BFGS: 16 11:42:35 -497.612858 0.007376 BFGS: 17 11:42:35 -497.612891 0.007377 BFGS: 18 11:42:35 -497.612849 0.006918 BFGS: 19 11:42:35 -497.612862 0.005868 BFGS: 20 11:42:35 -497.612879 0.008161 BFGS: 21 11:42:35 -497.612886 0.009210 BFGS: 22 11:42:35 -497.612892 0.005880 BFGS: 23 11:42:35 -497.612945 0.001607 BFGS: 24 11:42:35 -497.612913 0.000137 BFGS: 25 11:42:35 -497.612940 0.000013 BFGS: 26 11:42:35 -497.612956 0.000002 BFGS: 27 11:42:35 -497.612913 0.000002 BFGS: 28 11:42:35 -497.612934 0.000001 BFGS: 29 11:42:35 -497.612914 0.000008 BFGS: 30 11:42:35 -497.612934 0.000011 BFGS: 31 11:42:35 -497.612932 0.000002 BFGS: 32 11:42:35 -497.612935 0.000001 BFGS: 33 11:42:35 -497.612942 0.000001 BFGS: 34 11:42:35 -497.612929 0.000001 BFGS: 35 11:42:35 -497.612950 0.000002 BFGS: 36 11:42:35 -497.612950 0.000003 BFGS: 37 11:42:35 -497.612938 0.000001 BFGS: 38 11:42:35 -497.612925 0.000003 BFGS: 39 11:42:35 -497.612920 0.000001 BFGS: 40 11:42:35 -497.612937 0.000001 BFGS: 41 11:42:35 -497.612938 0.000006 BFGS: 42 11:42:35 -497.612950 0.000004 BFGS: 43 11:42:35 -497.612946 0.000001 BFGS: 44 11:42:35 -497.612949 0.000002 BFGS: 45 11:42:35 -497.612945 0.000002 BFGS: 46 11:42:35 -497.612923 0.000001 BFGS: 47 11:42:35 -497.612942 0.000002 BFGS: 48 11:42:35 -497.612941 0.000002 BFGS: 49 11:42:35 -497.612945 0.000001 BFGS: 50 11:42:35 -497.612909 0.000009 BFGS: 51 11:42:35 -497.612933 0.000006 BFGS: 52 11:42:35 -497.612924 0.000003 BFGS: 53 11:42:35 -497.612943 0.000006 BFGS: 54 11:42:35 -497.612939 0.000006 BFGS: 55 11:42:35 -497.612950 0.000001 BFGS: 56 11:42:35 -497.612950 0.000002 BFGS: 57 11:42:35 -497.612950 0.000002 BFGS: 58 11:42:35 -497.612946 0.000002 BFGS: 59 11:42:35 -497.612948 0.000002 BFGS: 60 11:42:35 -497.612950 0.000002 BFGS: 61 11:42:35 -497.612947 0.000002 BFGS: 62 11:42:35 -497.612950 0.000001 BFGS: 63 11:42:35 -497.612942 0.000006 BFGS: 64 11:42:36 -497.612944 0.000006 BFGS: 65 11:42:36 -497.612947 0.000001 BFGS: 66 11:42:36 -497.612946 0.000001 BFGS: 67 11:42:36 -497.612947 0.000001 BFGS: 68 11:42:36 -497.612950 0.000002 BFGS: 69 11:42:36 -497.612950 0.000002 BFGS: 70 11:42:36 -497.612950 0.000002 BFGS: 71 11:42:36 -497.612942 0.000006 BFGS: 72 11:42:36 -497.612951 0.000002 BFGS: 73 11:42:36 -497.612947 0.000001 BFGS: 74 11:42:36 -497.612950 0.000002 BFGS: 75 11:42:36 -497.612950 0.000002 BFGS: 76 11:42:36 -497.612943 0.000006 BFGS: 77 11:42:36 -497.612950 0.000002 BFGS: 78 11:42:36 -497.612947 0.000001 BFGS: 79 11:42:36 -497.612950 0.000002 BFGS: 80 11:42:36 -497.612943 0.000006 BFGS: 81 11:42:36 -497.612947 0.000001 BFGS: 82 11:42:36 -497.612947 0.000001 BFGS: 83 11:42:36 -497.612950 0.000002 BFGS: 84 11:42:36 -497.612950 0.000002 BFGS: 85 11:42:36 -497.612950 0.000001 BFGS: 86 11:42:36 -497.612943 0.000006 BFGS: 87 11:42:36 -497.612950 0.000002 BFGS: 88 11:42:36 -497.612947 0.000001 BFGS: 89 11:42:36 -497.612950 0.000002 BFGS: 90 11:42:36 -497.612950 0.000002 BFGS: 91 11:42:36 -497.612950 0.000001 BFGS: 92 11:42:36 -497.612945 0.000002 BFGS: 93 11:42:36 -497.612943 0.000006 BFGS: 94 11:42:36 -497.612944 0.000006 BFGS: 95 11:42:36 -497.612933 0.000003 BFGS: 96 11:42:36 -497.612953 0.000002 BFGS: 97 11:42:36 -497.612941 0.000006 BFGS: 98 11:42:36 -497.612948 0.000001 BFGS: 99 11:42:36 -497.612940 0.000006 BFGS: 100 11:42:36 -497.612953 0.000002 BFGS: 101 11:42:36 -497.612941 0.000006 BFGS: 102 11:42:36 -497.612949 0.000002 BFGS: 103 11:42:36 -497.612942 0.000006 BFGS: 104 11:42:36 -497.612950 0.000002 BFGS: 105 11:42:36 -497.612949 0.000001 BFGS: 106 11:42:36 -497.612949 0.000001 BFGS: 107 11:42:36 -497.612957 0.000001 BFGS: 108 11:42:36 -497.612946 0.000006 BFGS: 109 11:42:36 -497.612942 0.000006 BFGS: 110 11:42:36 -497.612930 0.000004 BFGS: 111 11:42:36 -497.612923 0.000002 BFGS: 112 11:42:36 -497.612957 0.000002 BFGS: 113 11:42:36 -497.612956 0.000002 BFGS: 114 11:42:36 -497.612917 0.000003 BFGS: 115 11:42:36 -497.612944 0.000006 BFGS: 116 11:42:36 -497.612946 0.000001 BFGS: 117 11:42:36 -497.612954 0.000002 BFGS: 118 11:42:36 -497.612943 0.000019 BFGS: 119 11:42:36 -497.612948 0.000002 BFGS: 120 11:42:36 -497.612947 0.000001 BFGS: 121 11:42:36 -497.612946 0.000001 BFGS: 122 11:42:36 -497.612947 0.000001 BFGS: 123 11:42:36 -497.612932 0.000006 BFGS: 124 11:42:36 -497.612946 0.000003 BFGS: 125 11:42:36 -497.612958 0.000002 BFGS: 126 11:42:36 -497.612941 0.000005 BFGS: 127 11:42:36 -497.612947 0.000002 BFGS: 128 11:42:36 -497.612947 0.000001 BFGS: 129 11:42:36 -497.612939 0.000002 BFGS: 130 11:42:36 -497.612944 0.000001 BFGS: 131 11:42:36 -497.612946 0.000001 BFGS: 132 11:42:36 -497.612939 0.000001 BFGS: 133 11:42:37 -497.612919 0.000001 BFGS: 134 11:42:37 -497.612941 0.000001 BFGS: 135 11:42:37 -497.612943 0.000001 BFGS: 136 11:42:37 -497.612915 0.000001 BFGS: 137 11:42:37 -497.612945 0.000001 BFGS: 138 11:42:37 -497.612939 0.000001 BFGS: 139 11:42:37 -497.612914 0.000002 BFGS: 140 11:42:37 -497.612945 0.000001 BFGS: 141 11:42:37 -497.612913 0.000002 BFGS: 142 11:42:37 -497.612945 0.000001 BFGS: 143 11:42:37 -497.612940 0.000000 BFGS: 144 11:42:37 -497.612909 0.000008 BFGS: 145 11:42:37 -497.612957 0.000002 BFGS: 146 11:42:37 -497.612956 0.000001 BFGS: 147 11:42:37 -497.612938 0.000002 BFGS: 148 11:42:37 -497.612934 0.000006 BFGS: 149 11:42:37 -497.612933 0.000005 BFGS: 150 11:42:37 -497.612945 0.000002 BFGS: 151 11:42:37 -497.612939 0.000001 BFGS: 152 11:42:37 -497.612945 0.000001 BFGS: 153 11:42:37 -497.612944 0.000001 BFGS: 154 11:42:37 -497.612944 0.000001 BFGS: 155 11:42:37 -497.612922 0.000001 BFGS: 156 11:42:37 -497.612941 0.000001 BFGS: 157 11:42:37 -497.612944 0.000001 BFGS: 158 11:42:37 -497.612918 0.000001 BFGS: 159 11:42:37 -497.612937 0.000001 BFGS: 160 11:42:37 -497.612923 0.000002 BFGS: 161 11:42:37 -497.612940 0.000001 BFGS: 162 11:42:37 -497.612944 0.000001 BFGS: 163 11:42:37 -497.612917 0.000001 BFGS: 164 11:42:37 -497.612944 0.000001 BFGS: 165 11:42:37 -497.612939 0.000001 BFGS: 166 11:42:37 -497.612924 0.000001 BFGS: 167 11:42:37 -497.612937 0.000001 BFGS: 168 11:42:37 -497.612911 0.000008 BFGS: 169 11:42:37 -497.612945 0.000001 BFGS: 170 11:42:37 -497.612945 0.000001 BFGS: 171 11:42:37 -497.612949 0.000001 BFGS: 172 11:42:37 -497.612937 0.000006 BFGS: 173 11:42:37 -497.612946 0.000001 BFGS: 174 11:42:37 -497.612949 0.000001 BFGS: 175 11:42:37 -497.612945 0.000001 BFGS: 176 11:42:37 -497.612949 0.000001 BFGS: 177 11:42:37 -497.612949 0.000001 BFGS: 178 11:42:37 -497.612949 0.000001 BFGS: 179 11:42:38 -497.612949 0.000001 BFGS: 180 11:42:38 -497.612944 0.000001 BFGS: 181 11:42:38 -497.612916 0.000008 BFGS: 182 11:42:38 -497.612946 0.000001 BFGS: 183 11:42:38 -497.612945 0.000001 BFGS: 184 11:42:38 -497.612945 0.000001 BFGS: 185 11:42:38 -497.612947 0.000001 BFGS: 186 11:42:38 -497.612949 0.000001 BFGS: 187 11:42:38 -497.612948 0.000001 BFGS: 188 11:42:38 -497.612949 0.000001 BFGS: 189 11:42:38 -497.612924 0.000001 BFGS: 190 11:42:38 -497.612931 0.000007 BFGS: 191 11:42:38 -497.612946 0.000002 BFGS: 192 11:42:38 -497.612945 0.000001 BFGS: 193 11:42:38 -497.612953 0.000001 BFGS: 194 11:42:38 -497.612942 0.000006 BFGS: 195 11:42:38 -497.612946 0.000002 BFGS: 196 11:42:38 -497.612945 0.000001 BFGS: 197 11:42:38 -497.612953 0.000001 BFGS: 198 11:42:38 -497.612949 0.000001 BFGS: 199 11:42:38 -497.612945 0.000001 BFGS: 200 11:42:38 -497.612947 0.000001 BFGS: 201 11:42:38 -497.612953 0.000001 BFGS: 202 11:42:38 -497.612945 0.000001 BFGS: 203 11:42:38 -497.612928 0.000001 BFGS: 204 11:42:38 -497.612938 0.000001 BFGS: 205 11:42:38 -497.612937 0.000006 BFGS: 206 11:42:38 -497.612946 0.000001 BFGS: 207 11:42:38 -497.612949 0.000001 BFGS: 208 11:42:38 -497.612953 0.000001 BFGS: 209 11:42:38 -497.612943 0.000001 BFGS: 210 11:42:38 -497.612953 0.000001 BFGS: 211 11:42:38 -497.612942 0.000006 BFGS: 212 11:42:38 -497.612939 0.000006 BFGS: 213 11:42:38 -497.612946 0.000002 BFGS: 214 11:42:38 -497.612950 0.000001 BFGS: 215 11:42:38 -497.612945 0.000001 BFGS: 216 11:42:38 -497.612951 0.000001 BFGS: 217 11:42:38 -497.612953 0.000001 BFGS: 218 11:42:38 -497.612949 0.000001 BFGS: 219 11:42:38 -497.612938 0.000006 BFGS: 220 11:42:38 -497.612946 0.000001 BFGS: 221 11:42:38 -497.612946 0.000006 BFGS: 222 11:42:38 -497.612938 0.000006 BFGS: 223 11:42:38 -497.612947 0.000002 BFGS: 224 11:42:38 -497.612943 0.000006 BFGS: 225 11:42:38 -497.612946 0.000002 BFGS: 226 11:42:38 -497.612949 0.000001 BFGS: 227 11:42:38 -497.612950 0.000001 BFGS: 228 11:42:38 -497.612950 0.000001 BFGS: 229 11:42:38 -497.612950 0.000001 BFGS: 230 11:42:38 -497.612954 0.000001 BFGS: 231 11:42:38 -497.612950 0.000001 BFGS: 232 11:42:38 -497.612946 0.000001 BFGS: 233 11:42:38 -497.612954 0.000001 BFGS: 234 11:42:38 -497.612948 0.000001 BFGS: 235 11:42:38 -497.612954 0.000001 BFGS: 236 11:42:38 -497.612945 0.000001 BFGS: 237 11:42:38 -497.612950 0.000001 BFGS: 238 11:42:38 -497.612953 0.000001 BFGS: 239 11:42:38 -497.612947 0.000001 BFGS: 240 11:42:38 -497.612949 0.000001 BFGS: 241 11:42:38 -497.612945 0.000001 BFGS: 242 11:42:38 -497.612953 0.000001 BFGS: 243 11:42:38 -497.612947 0.000001 BFGS: 244 11:42:38 -497.612949 0.000001 BFGS: 245 11:42:38 -497.612935 0.000006 BFGS: 246 11:42:38 -497.612950 0.000002 BFGS: 247 11:42:38 -497.612949 0.000001 BFGS: 248 11:42:38 -497.612953 0.000001 BFGS: 249 11:42:38 -497.612947 0.000001 BFGS: 250 11:42:38 -497.612949 0.000001 BFGS: 251 11:42:38 -497.612943 0.000001 BFGS: 252 11:42:38 -497.612946 0.000006 BFGS: 253 11:42:38 -497.612950 0.000001 BFGS: 254 11:42:38 -497.612942 0.000006 BFGS: 255 11:42:38 -497.612938 0.000006 BFGS: 256 11:42:38 -497.612946 0.000002 BFGS: 257 11:42:38 -497.612943 0.000006 BFGS: 258 11:42:38 -497.612946 0.000002 BFGS: 259 11:42:38 -497.612949 0.000001 BFGS: 260 11:42:38 -497.612950 0.000001 BFGS: 261 11:42:38 -497.612947 0.000006 BFGS: 262 11:42:38 -497.612946 0.000002 BFGS: 263 11:42:38 -497.612942 0.000006 BFGS: 264 11:42:38 -497.612946 0.000002 BFGS: 265 11:42:38 -497.612950 0.000001 BFGS: 266 11:42:38 -497.612950 0.000001 BFGS: 267 11:42:38 -497.612946 0.000001 BFGS: 268 11:42:38 -497.612951 0.000001 BFGS: 269 11:42:38 -497.612954 0.000001 BFGS: 270 11:42:38 -497.612946 0.000001 BFGS: 271 11:42:38 -497.612945 0.000006 BFGS: 272 11:42:38 -497.612939 0.000006 BFGS: 273 11:42:38 -497.612951 0.000002 BFGS: 274 11:42:38 -497.612946 0.000001 BFGS: 275 11:42:38 -497.612954 0.000001 BFGS: 276 11:42:38 -497.612946 0.000001 BFGS: 277 11:42:38 -497.612950 0.000001 BFGS: 278 11:42:38 -497.612950 0.000001 BFGS: 279 11:42:38 -497.612943 0.000006 BFGS: 280 11:42:39 -497.612946 0.000001 BFGS: 281 11:42:39 -497.612954 0.000001 BFGS: 282 11:42:39 -497.612946 0.000001 BFGS: 283 11:42:39 -497.612950 0.000001 BFGS: 284 11:42:39 -497.612950 0.000001 BFGS: 285 11:42:39 -497.612950 0.000001 BFGS: 286 11:42:39 -497.612948 0.000001 BFGS: 287 11:42:39 -497.612954 0.000001 BFGS: 288 11:42:39 -497.612954 0.000001 BFGS: 289 11:42:39 -497.612944 0.000001 BFGS: 290 11:42:39 -497.612954 0.000001 BFGS: 291 11:42:39 -497.612950 0.000001 BFGS: 292 11:42:39 -497.612954 0.000001 BFGS: 293 11:42:39 -497.612943 0.000001 BFGS: 294 11:42:39 -497.612950 0.000002 BFGS: 295 11:42:39 -497.612949 0.000001 BFGS: 296 11:42:39 -497.612949 0.000001 BFGS: 297 11:42:39 -497.612943 0.000001 BFGS: 298 11:42:39 -497.612954 0.000001 BFGS: 299 11:42:39 -497.612949 0.000001 BFGS: 300 11:42:39 -497.612940 0.000006 BFGS: 301 11:42:39 -497.612949 0.000001 BFGS: 302 11:42:39 -497.612950 0.000001 BFGS: 303 11:42:39 -497.612943 0.000001 BFGS: 304 11:42:39 -497.612949 0.000001 BFGS: 305 11:42:39 -497.612947 0.000001 BFGS: 306 11:42:39 -497.612954 0.000001 BFGS: 307 11:42:39 -497.612949 0.000001 BFGS: 308 11:42:39 -497.612940 0.000006 BFGS: 309 11:42:39 -497.612949 0.000001 BFGS: 310 11:42:39 -497.612950 0.000001 BFGS: 311 11:42:39 -497.612947 0.000001 BFGS: 312 11:42:39 -497.612949 0.000001 BFGS: 313 11:42:39 -497.612947 0.000001 BFGS: 314 11:42:39 -497.612946 0.000006 BFGS: 315 11:42:39 -497.612949 0.000001 BFGS: 316 11:42:39 -497.612950 0.000001 BFGS: 317 11:42:39 -497.612943 0.000001 BFGS: 318 11:42:39 -497.612942 0.000006 BFGS: 319 11:42:39 -497.612949 0.000001 BFGS: 320 11:42:39 -497.612954 0.000001 BFGS: 321 11:42:39 -497.612943 0.000001 BFGS: 322 11:42:39 -497.612954 0.000001 BFGS: 323 11:42:39 -497.612947 0.000001 BFGS: 324 11:42:39 -497.612949 0.000001 BFGS: 325 11:42:39 -497.612947 0.000001 BFGS: 326 11:42:39 -497.612942 0.000006 BFGS: 327 11:42:39 -497.612949 0.000001 BFGS: 328 11:42:39 -497.612954 0.000001 BFGS: 329 11:42:39 -497.612947 0.000001 BFGS: 330 11:42:39 -497.612949 0.000001 BFGS: 331 11:42:39 -497.612947 0.000001 BFGS: 332 11:42:39 -497.612942 0.000006 BFGS: 333 11:42:39 -497.612949 0.000001 BFGS: 334 11:42:39 -497.612954 0.000001 BFGS: 335 11:42:39 -497.612932 0.000006 BFGS: 336 11:42:39 -497.612950 0.000002 BFGS: 337 11:42:39 -497.612949 0.000001 BFGS: 338 11:42:39 -497.612952 0.000001 BFGS: 339 11:42:39 -497.612947 0.000006 BFGS: 340 11:42:39 -497.612950 0.000001 BFGS: 341 11:42:39 -497.612945 0.000001 BFGS: 342 11:42:39 -497.612952 0.000001 BFGS: 343 11:42:39 -497.612950 0.000001 BFGS: 344 11:42:39 -497.612948 0.000001 BFGS: 345 11:42:39 -497.612954 0.000001 BFGS: 346 11:42:39 -497.612948 0.000001 BFGS: 347 11:42:39 -497.612950 0.000001 BFGS: 348 11:42:39 -497.612954 0.000001 BFGS: 349 11:42:39 -497.612947 0.000001 BFGS: 350 11:42:39 -497.612949 0.000001 BFGS: 351 11:42:39 -497.612947 0.000001 BFGS: 352 11:42:39 -497.612949 0.000001 BFGS: 353 11:42:39 -497.612947 0.000001 BFGS: 354 11:42:39 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-497.612939 0.000001 BFGS: 9935 11:44:33 -497.612935 0.000001 BFGS: 9936 11:44:33 -497.612939 0.000001 BFGS: 9937 11:44:33 -497.612939 0.000001 BFGS: 9938 11:44:33 -497.612939 0.000001 BFGS: 9939 11:44:33 -497.612939 0.000001 BFGS: 9940 11:44:33 -497.612931 0.000006 BFGS: 9941 11:44:33 -497.612935 0.000001 BFGS: 9942 11:44:33 -497.612935 0.000001 BFGS: 9943 11:44:33 -497.612939 0.000001 BFGS: 9944 11:44:33 -497.612939 0.000001 BFGS: 9945 11:44:33 -497.612939 0.000001 BFGS: 9946 11:44:33 -497.612939 0.000001 BFGS: 9947 11:44:33 -497.612939 0.000001 BFGS: 9948 11:44:33 -497.612935 0.000001 BFGS: 9949 11:44:33 -497.612939 0.000001 BFGS: 9950 11:44:33 -497.612939 0.000001 BFGS: 9951 11:44:33 -497.612939 0.000001 BFGS: 9952 11:44:33 -497.612939 0.000001 BFGS: 9953 11:44:33 -497.612939 0.000001 BFGS: 9954 11:44:33 -497.612931 0.000006 BFGS: 9955 11:44:33 -497.612928 0.000006 BFGS: 9956 11:44:33 -497.612935 0.000001 BFGS: 9957 11:44:33 -497.612935 0.000001 BFGS: 9958 11:44:33 -497.612939 0.000001 BFGS: 9959 11:44:33 -497.612939 0.000001 BFGS: 9960 11:44:33 -497.612935 0.000001 BFGS: 9961 11:44:33 -497.612932 0.000006 BFGS: 9962 11:44:33 -497.612936 0.000001 BFGS: 9963 11:44:33 -497.612940 0.000001 BFGS: 9964 11:44:33 -497.612940 0.000001 BFGS: 9965 11:44:33 -497.612940 0.000001 BFGS: 9966 11:44:33 -497.612935 0.000001 BFGS: 9967 11:44:33 -497.612939 0.000001 BFGS: 9968 11:44:33 -497.612939 0.000001 BFGS: 9969 11:44:33 -497.612939 0.000001 BFGS: 9970 11:44:33 -497.612939 0.000001 BFGS: 9971 11:44:33 -497.612939 0.000001 BFGS: 9972 11:44:33 -497.612939 0.000001 BFGS: 9973 11:44:33 -497.612939 0.000001 BFGS: 9974 11:44:33 -497.612939 0.000001 BFGS: 9975 11:44:33 -497.612939 0.000001 BFGS: 9976 11:44:33 -497.612939 0.000001 BFGS: 9977 11:44:33 -497.612935 0.000001 BFGS: 9978 11:44:33 -497.612939 0.000001 BFGS: 9979 11:44:33 -497.612939 0.000001 BFGS: 9980 11:44:33 -497.612939 0.000001 BFGS: 9981 11:44:33 -497.612939 0.000001 BFGS: 9982 11:44:33 -497.612939 0.000001 BFGS: 9983 11:44:33 -497.612932 0.000006 BFGS: 9984 11:44:33 -497.612928 0.000006 BFGS: 9985 11:44:33 -497.612936 0.000001 BFGS: 9986 11:44:33 -497.612936 0.000001 BFGS: 9987 11:44:33 -497.612932 0.000006 BFGS: 9988 11:44:33 -497.612936 0.000001 BFGS: 9989 11:44:33 -497.612936 0.000001 BFGS: 9990 11:44:33 -497.612940 0.000001 BFGS: 9991 11:44:33 -497.612940 0.000001 BFGS: 9992 11:44:33 -497.612940 0.000001 BFGS: 9993 11:44:33 -497.612940 0.000001 BFGS: 9994 11:44:33 -497.612940 0.000001 BFGS: 9995 11:44:33 -497.612940 0.000001 BFGS: 9996 11:44:33 -497.612940 0.000001 BFGS: 9997 11:44:33 -497.612932 0.000006 BFGS: 9998 11:44:33 -497.612938 0.000001 BFGS: 9999 11:44:33 -497.612933 0.000006 BFGS: 10000 11:44:33 -497.612937 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3586883087311071e-06 eV/Angstrom Maximum stress component: 9.534231038468398e-08 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] [1.71713813e-45 5.56584181e-45 5.00000000e-01] [2.30628297e-35 1.07666533e-34 2.50000000e-01] [1.50770474e-35 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 1.65310464e-01] [6.66666667e-01 3.33333333e-01 6.65310464e-01] [6.66666667e-01 3.33333333e-01 8.34689536e-01] [3.33333333e-01 6.66666667e-01 3.34689536e-01] [3.33333333e-01 6.66666667e-01 5.82663118e-01] [6.66666667e-01 3.33333333e-01 8.26631176e-02] [6.66666667e-01 3.33333333e-01 4.17336882e-01] [3.33333333e-01 6.66666667e-01 9.17336882e-01] [2.76529694e-36 9.88314437e-36 3.76006502e-01] [6.75159004e-36 4.21296038e-36 8.76006502e-01] [0.00000000e+00 0.00000000e+00 6.23993498e-01] [4.89503098e-36 1.19547648e-35 1.23993498e-01] [3.33333333e-01 6.66666667e-01 4.13312730e-02] [6.66666667e-01 3.33333333e-01 5.41331273e-01] [6.66666667e-01 3.33333333e-01 9.58668727e-01] [3.33333333e-01 6.66666667e-01 4.58668727e-01] [3.33333333e-01 6.66666667e-01 7.93214664e-01] [6.66666667e-01 3.33333333e-01 2.93214664e-01] [6.66666667e-01 3.33333333e-01 2.06785336e-01] [3.33333333e-01 6.66666667e-01 7.06785336e-01]] cellpar = Cell([[2.9480434399656215, 8.225272915158652e-18, 3.958423294617347e-33], [-1.4740217199828107, 2.5530805104697274, 7.916574177066705e-33], [5.071715538577602e-32, 1.4640158721023582e-31, 29.288105510578117]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.62570959e-24 2.81581160e-24 -7.70141381e-30] [ 1.62570959e-24 -2.81581160e-24 -8.73124890e-57] [-8.12854793e-25 5.27964675e-25 9.10528077e-07] [ 7.11247944e-25 1.75988225e-25 9.10528077e-07] [ 4.06427396e-25 -5.27964675e-25 -9.10528077e-07] [ 9.14461642e-25 -5.27964675e-25 -9.10528077e-07] [-2.22264982e-26 1.64988961e-26 -1.35868831e-06] [-6.35042807e-27 -6.79165280e-39 -1.35868831e-06] [-9.52564210e-27 -5.49963203e-27 1.35868831e-06] [-3.81025684e-26 1.09992641e-26 1.35868831e-06] [ 5.08034246e-26 -8.79941125e-26 -2.12080091e-07] [-1.01606849e-25 8.79941125e-26 -2.12080091e-07] [ 3.67251441e-40 1.06011848e-39 2.12080091e-07] [ 5.08034246e-26 1.06026023e-39 2.12080091e-07] [ 5.95352631e-28 2.53298237e-39 5.06730887e-07] [-1.58760702e-27 3.43727002e-28 5.06730887e-07] [-5.95352631e-28 -2.53298237e-39 -5.06730887e-07] [ 7.93803509e-28 -3.43727002e-28 -5.06730887e-07] [-2.84499177e-24 2.11185870e-24 -1.02052156e-06] [-1.78171103e-39 -1.40790580e-24 -1.02052156e-06] [ 3.65784657e-24 -2.11185870e-24 1.02052156e-06] [ 1.78171103e-39 1.40790580e-24 1.02052156e-06]] stress = [9.53423104e-08 9.53423104e-08 2.86931019e-08 7.47095641e-33 7.60734505e-34 9.56928154e-24] energy per atom = -20.733872373373064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0