element(s): ['Mn', 'O'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4684', '1.5908488', '0.50190901', '0.88452099'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.00190901] [0.33333333 0.66666667 0.38452099]] spacegroup = 186 cell = [[3.4684, 0, 0], [-1.7342, 3.0037225104859, 0], [0, 0, 5.5177]] ========================================= Step Time Energy fmax BFGS: 0 13:03:27 -70.760983 1.157711 BFGS: 1 13:03:27 -70.996986 1.077260 BFGS: 2 13:03:27 -71.703661 0.808155 BFGS: 3 13:03:27 -72.396314 0.496141 BFGS: 4 13:03:27 -73.070485 0.091643 BFGS: 5 13:03:27 -72.969014 0.030814 BFGS: 6 13:03:27 -72.919004 0.013105 BFGS: 7 13:03:27 -72.916877 0.011347 BFGS: 8 13:03:27 -72.915848 0.007496 BFGS: 9 13:03:27 -72.919650 0.005273 BFGS: 10 13:03:27 -72.921871 0.003786 BFGS: 11 13:03:27 -72.923195 0.002604 BFGS: 12 13:03:27 -72.924639 0.002598 BFGS: 13 13:03:27 -72.924341 0.001609 BFGS: 14 13:03:27 -72.922983 0.000453 BFGS: 15 13:03:27 -72.922324 0.000096 BFGS: 16 13:03:27 -72.922216 0.000008 BFGS: 17 13:03:27 -72.922211 0.000001 BFGS: 18 13:03:27 -72.922212 0.000000 BFGS: 19 13:03:27 -72.922218 0.000001 BFGS: 20 13:03:27 -72.922213 0.000001 BFGS: 21 13:03:27 -72.922212 0.000001 BFGS: 22 13:03:28 -72.922211 0.000000 BFGS: 23 13:03:28 -72.922218 0.000002 BFGS: 24 13:03:28 -72.922221 0.000001 BFGS: 25 13:03:28 -72.922215 0.000001 BFGS: 26 13:03:28 -72.922217 0.000001 BFGS: 27 13:03:28 -72.922217 0.000001 BFGS: 28 13:03:28 -72.922214 0.000001 BFGS: 29 13:03:28 -72.922216 0.000000 BFGS: 30 13:03:28 -72.922214 0.000001 BFGS: 31 13:03:28 -72.922215 0.000001 BFGS: 32 13:03:28 -72.922216 0.000001 BFGS: 33 13:03:28 -72.922215 0.000001 BFGS: 34 13:03:28 -72.922217 0.000001 BFGS: 35 13:03:28 -72.922213 0.000001 BFGS: 36 13:03:28 -72.922218 0.000001 BFGS: 37 13:03:28 -72.922213 0.000001 BFGS: 38 13:03:28 -72.922216 0.000000 BFGS: 39 13:03:28 -72.922218 0.000001 BFGS: 40 13:03:28 -72.922215 0.000001 BFGS: 41 13:03:28 -72.922214 0.000001 BFGS: 42 13:03:28 -72.922217 0.000001 BFGS: 43 13:03:28 -72.922214 0.000001 BFGS: 44 13:03:28 -72.922215 0.000001 BFGS: 45 13:03:28 -72.922214 0.000000 BFGS: 46 13:03:28 -72.922219 0.000001 BFGS: 47 13:03:28 -72.922216 0.000001 BFGS: 48 13:03:28 -72.922216 0.000001 BFGS: 49 13:03:28 -72.922214 0.000001 BFGS: 50 13:03:28 -72.922219 0.000001 BFGS: 51 13:03:28 -72.922218 0.000001 BFGS: 52 13:03:28 -72.922220 0.000001 BFGS: 53 13:03:28 -72.922215 0.000001 BFGS: 54 13:03:28 -72.922215 0.000000 BFGS: 55 13:03:28 -72.922215 0.000001 BFGS: 56 13:03:28 -72.922216 0.000001 BFGS: 57 13:03:28 -72.922216 0.000000 BFGS: 58 13:03:28 -72.922219 0.000001 BFGS: 59 13:03:28 -72.922216 0.000000 BFGS: 60 13:03:28 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0.000001 BFGS: 87 13:03:28 -72.922216 0.000000 BFGS: 88 13:03:28 -72.922219 0.000001 BFGS: 89 13:03:28 -72.922214 0.000001 BFGS: 90 13:03:28 -72.922214 0.000000 BFGS: 91 13:03:28 -72.922214 0.000001 BFGS: 92 13:03:28 -72.922216 0.000000 BFGS: 93 13:03:28 -72.922216 0.000001 BFGS: 94 13:03:28 -72.922217 0.000001 BFGS: 95 13:03:28 -72.922214 0.000001 BFGS: 96 13:03:28 -72.922216 0.000000 BFGS: 97 13:03:28 -72.922216 0.000001 BFGS: 98 13:03:28 -72.922217 0.000001 BFGS: 99 13:03:28 -72.922213 0.000001 BFGS: 100 13:03:28 -72.922219 0.000001 BFGS: 101 13:03:28 -72.922214 0.000001 BFGS: 102 13:03:28 -72.922217 0.000001 BFGS: 103 13:03:28 -72.922213 0.000001 BFGS: 104 13:03:28 -72.922219 0.000001 BFGS: 105 13:03:29 -72.922214 0.000001 BFGS: 106 13:03:29 -72.922217 0.000001 BFGS: 107 13:03:29 -72.922213 0.000001 BFGS: 108 13:03:29 -72.922219 0.000001 BFGS: 109 13:03:29 -72.922214 0.000001 BFGS: 110 13:03:29 -72.922217 0.000001 BFGS: 111 13:03:29 -72.922213 0.000001 BFGS: 112 13:03:29 -72.922219 0.000001 BFGS: 113 13:03:29 -72.922214 0.000001 BFGS: 114 13:03:29 -72.922217 0.000001 BFGS: 115 13:03:29 -72.922213 0.000001 BFGS: 116 13:03:29 -72.922219 0.000001 BFGS: 117 13:03:29 -72.922214 0.000001 BFGS: 118 13:03:29 -72.922217 0.000001 BFGS: 119 13:03:29 -72.922213 0.000001 BFGS: 120 13:03:29 -72.922219 0.000001 BFGS: 121 13:03:29 -72.922214 0.000001 BFGS: 122 13:03:29 -72.922217 0.000001 BFGS: 123 13:03:29 -72.922213 0.000001 BFGS: 124 13:03:29 -72.922219 0.000001 BFGS: 125 13:03:29 -72.922214 0.000001 BFGS: 126 13:03:29 -72.922217 0.000001 BFGS: 127 13:03:29 -72.922214 0.000001 BFGS: 128 13:03:29 -72.922218 0.000001 BFGS: 129 13:03:29 -72.922214 0.000000 BFGS: 130 13:03:29 -72.922214 0.000001 BFGS: 131 13:03:29 -72.922216 0.000000 BFGS: 132 13:03:29 -72.922216 0.000001 BFGS: 133 13:03:29 -72.922217 0.000001 BFGS: 134 13:03:29 -72.922214 0.000001 BFGS: 135 13:03:29 -72.922215 0.000001 BFGS: 136 13:03:29 -72.922215 0.000001 BFGS: 137 13:03:29 -72.922217 0.000001 BFGS: 138 13:03:29 -72.922213 0.000001 BFGS: 139 13:03:29 -72.922219 0.000001 BFGS: 140 13:03:29 -72.922214 0.000000 BFGS: 141 13:03:29 -72.922214 0.000001 BFGS: 142 13:03:29 -72.922216 0.000000 BFGS: 143 13:03:29 -72.922216 0.000001 BFGS: 144 13:03:29 -72.922217 0.000001 BFGS: 145 13:03:29 -72.922214 0.000001 BFGS: 146 13:03:29 -72.922216 0.000000 BFGS: 147 13:03:29 -72.922216 0.000001 BFGS: 148 13:03:29 -72.922217 0.000001 BFGS: 149 13:03:29 -72.922214 0.000001 BFGS: 150 13:03:30 -72.922215 0.000001 BFGS: 151 13:03:30 -72.922215 0.000001 BFGS: 152 13:03:30 -72.922217 0.000001 BFGS: 153 13:03:30 -72.922213 0.000001 BFGS: 154 13:03:30 -72.922218 0.000001 BFGS: 155 13:03:30 -72.922214 0.000001 BFGS: 156 13:03:30 -72.922216 0.000000 BFGS: 157 13:03:30 -72.922216 0.000001 BFGS: 158 13:03:30 -72.922217 0.000001 BFGS: 159 13:03:30 -72.922214 0.000001 BFGS: 160 13:03:30 -72.922216 0.000000 BFGS: 161 13:03:30 -72.922216 0.000001 BFGS: 162 13:03:30 -72.922217 0.000001 BFGS: 163 13:03:30 -72.922214 0.000001 BFGS: 164 13:03:30 -72.922216 0.000001 BFGS: 165 13:03:30 -72.922216 0.000001 BFGS: 166 13:03:30 -72.922217 0.000001 BFGS: 167 13:03:30 -72.922214 0.000001 BFGS: 168 13:03:30 -72.922215 0.000001 BFGS: 169 13:03:30 -72.922215 0.000001 BFGS: 170 13:03:30 -72.922217 0.000001 BFGS: 171 13:03:30 -72.922213 0.000001 BFGS: 172 13:03:30 -72.922219 0.000001 BFGS: 173 13:03:30 -72.922214 0.000000 BFGS: 174 13:03:30 -72.922214 0.000001 BFGS: 175 13:03:30 -72.922216 0.000000 BFGS: 176 13:03:30 -72.922216 0.000001 BFGS: 177 13:03:30 -72.922217 0.000001 BFGS: 178 13:03:30 -72.922214 0.000001 BFGS: 179 13:03:30 -72.922216 0.000000 BFGS: 180 13:03:30 -72.922216 0.000001 BFGS: 181 13:03:30 -72.922217 0.000001 BFGS: 182 13:03:31 -72.922214 0.000001 BFGS: 183 13:03:31 -72.922215 0.000001 BFGS: 184 13:03:31 -72.922215 0.000001 BFGS: 185 13:03:31 -72.922217 0.000001 BFGS: 186 13:03:31 -72.922213 0.000001 BFGS: 187 13:03:31 -72.922218 0.000001 BFGS: 188 13:03:31 -72.922214 0.000001 BFGS: 189 13:03:31 -72.922216 0.000000 BFGS: 190 13:03:31 -72.922216 0.000001 BFGS: 191 13:03:31 -72.922217 0.000001 BFGS: 192 13:03:31 -72.922214 0.000001 BFGS: 193 13:03:31 -72.922216 0.000000 BFGS: 194 13:03:31 -72.922216 0.000001 BFGS: 195 13:03:31 -72.922217 0.000001 BFGS: 196 13:03:31 -72.922214 0.000001 BFGS: 197 13:03:31 -72.922216 0.000001 BFGS: 198 13:03:31 -72.922216 0.000001 BFGS: 199 13:03:31 -72.922217 0.000001 BFGS: 200 13:03:31 -72.922214 0.000001 BFGS: 201 13:03:31 -72.922215 0.000001 BFGS: 202 13:03:31 -72.922215 0.000001 BFGS: 203 13:03:31 -72.922217 0.000001 BFGS: 204 13:03:31 -72.922213 0.000001 BFGS: 205 13:03:31 -72.922218 0.000001 BFGS: 206 13:03:31 -72.922214 0.000001 BFGS: 207 13:03:31 -72.922216 0.000000 BFGS: 208 13:03:31 -72.922216 0.000001 BFGS: 209 13:03:31 -72.922217 0.000001 BFGS: 210 13:03:31 -72.922214 0.000001 BFGS: 211 13:03:31 -72.922216 0.000000 BFGS: 212 13:03:31 -72.922216 0.000001 BFGS: 213 13:03:31 -72.922217 0.000001 BFGS: 214 13:03:31 -72.922214 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13:03:31 -72.922216 0.000000 BFGS: 241 13:03:31 -72.922216 0.000001 BFGS: 242 13:03:31 -72.922217 0.000001 BFGS: 243 13:03:31 -72.922214 0.000001 BFGS: 244 13:03:31 -72.922216 0.000000 BFGS: 245 13:03:31 -72.922216 0.000001 BFGS: 246 13:03:31 -72.922217 0.000001 BFGS: 247 13:03:31 -72.922214 0.000001 BFGS: 248 13:03:31 -72.922216 0.000001 BFGS: 249 13:03:32 -72.922216 0.000001 BFGS: 250 13:03:32 -72.922217 0.000001 BFGS: 251 13:03:32 -72.922214 0.000001 BFGS: 252 13:03:32 -72.922215 0.000001 BFGS: 253 13:03:32 -72.922215 0.000001 BFGS: 254 13:03:32 -72.922217 0.000001 BFGS: 255 13:03:32 -72.922213 0.000001 BFGS: 256 13:03:32 -72.922218 0.000001 BFGS: 257 13:03:32 -72.922214 0.000001 BFGS: 258 13:03:32 -72.922216 0.000000 BFGS: 259 13:03:32 -72.922216 0.000001 BFGS: 260 13:03:32 -72.922217 0.000001 BFGS: 261 13:03:32 -72.922214 0.000001 BFGS: 262 13:03:32 -72.922216 0.000000 BFGS: 263 13:03:32 -72.922216 0.000001 BFGS: 264 13:03:32 -72.922217 0.000001 BFGS: 265 13:03:32 -72.922214 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13:03:32 -72.922216 0.000000 BFGS: 292 13:03:32 -72.922216 0.000001 BFGS: 293 13:03:32 -72.922217 0.000001 BFGS: 294 13:03:32 -72.922214 0.000001 BFGS: 295 13:03:32 -72.922216 0.000000 BFGS: 296 13:03:32 -72.922216 0.000001 BFGS: 297 13:03:32 -72.922217 0.000001 BFGS: 298 13:03:32 -72.922214 0.000001 BFGS: 299 13:03:32 -72.922216 0.000001 BFGS: 300 13:03:32 -72.922216 0.000001 BFGS: 301 13:03:32 -72.922217 0.000001 BFGS: 302 13:03:32 -72.922214 0.000001 BFGS: 303 13:03:32 -72.922215 0.000001 BFGS: 304 13:03:32 -72.922215 0.000001 BFGS: 305 13:03:32 -72.922217 0.000001 BFGS: 306 13:03:32 -72.922213 0.000001 BFGS: 307 13:03:32 -72.922218 0.000001 BFGS: 308 13:03:32 -72.922214 0.000001 BFGS: 309 13:03:32 -72.922216 0.000000 BFGS: 310 13:03:32 -72.922216 0.000001 BFGS: 311 13:03:32 -72.922217 0.000001 BFGS: 312 13:03:32 -72.922214 0.000001 BFGS: 313 13:03:32 -72.922216 0.000000 BFGS: 314 13:03:32 -72.922216 0.000001 BFGS: 315 13:03:32 -72.922217 0.000001 BFGS: 316 13:03:32 -72.922214 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13:03:32 -72.922216 0.000000 BFGS: 343 13:03:32 -72.922216 0.000001 BFGS: 344 13:03:32 -72.922217 0.000001 BFGS: 345 13:03:32 -72.922214 0.000001 BFGS: 346 13:03:32 -72.922216 0.000000 BFGS: 347 13:03:32 -72.922216 0.000001 BFGS: 348 13:03:32 -72.922217 0.000001 BFGS: 349 13:03:32 -72.922214 0.000001 BFGS: 350 13:03:32 -72.922216 0.000001 BFGS: 351 13:03:32 -72.922216 0.000001 BFGS: 352 13:03:32 -72.922217 0.000001 BFGS: 353 13:03:32 -72.922214 0.000001 BFGS: 354 13:03:32 -72.922215 0.000001 BFGS: 355 13:03:32 -72.922215 0.000001 BFGS: 356 13:03:32 -72.922217 0.000001 BFGS: 357 13:03:32 -72.922213 0.000001 BFGS: 358 13:03:32 -72.922218 0.000001 BFGS: 359 13:03:32 -72.922214 0.000001 BFGS: 360 13:03:32 -72.922216 0.000000 BFGS: 361 13:03:32 -72.922216 0.000001 BFGS: 362 13:03:32 -72.922217 0.000001 BFGS: 363 13:03:32 -72.922214 0.000001 BFGS: 364 13:03:32 -72.922216 0.000000 BFGS: 365 13:03:32 -72.922216 0.000001 BFGS: 366 13:03:32 -72.922217 0.000001 BFGS: 367 13:03:32 -72.922214 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13:04:22 -72.922217 0.000001 BFGS: 9806 13:04:22 -72.922214 0.000001 BFGS: 9807 13:04:22 -72.922215 0.000001 BFGS: 9808 13:04:22 -72.922215 0.000001 BFGS: 9809 13:04:22 -72.922217 0.000001 BFGS: 9810 13:04:22 -72.922213 0.000001 BFGS: 9811 13:04:22 -72.922219 0.000001 BFGS: 9812 13:04:22 -72.922214 0.000000 BFGS: 9813 13:04:22 -72.922214 0.000001 BFGS: 9814 13:04:22 -72.922216 0.000000 BFGS: 9815 13:04:22 -72.922216 0.000001 BFGS: 9816 13:04:22 -72.922217 0.000001 BFGS: 9817 13:04:22 -72.922214 0.000001 BFGS: 9818 13:04:22 -72.922216 0.000000 BFGS: 9819 13:04:22 -72.922216 0.000001 BFGS: 9820 13:04:22 -72.922217 0.000001 BFGS: 9821 13:04:22 -72.922214 0.000001 BFGS: 9822 13:04:22 -72.922215 0.000001 BFGS: 9823 13:04:22 -72.922215 0.000001 BFGS: 9824 13:04:22 -72.922217 0.000001 BFGS: 9825 13:04:22 -72.922213 0.000001 BFGS: 9826 13:04:22 -72.922218 0.000001 BFGS: 9827 13:04:22 -72.922214 0.000001 BFGS: 9828 13:04:22 -72.922216 0.000000 BFGS: 9829 13:04:22 -72.922216 0.000001 BFGS: 9830 13:04:22 -72.922217 0.000001 BFGS: 9831 13:04:22 -72.922214 0.000001 BFGS: 9832 13:04:22 -72.922216 0.000000 BFGS: 9833 13:04:22 -72.922216 0.000001 BFGS: 9834 13:04:22 -72.922217 0.000001 BFGS: 9835 13:04:22 -72.922214 0.000001 BFGS: 9836 13:04:22 -72.922216 0.000001 BFGS: 9837 13:04:22 -72.922216 0.000001 BFGS: 9838 13:04:22 -72.922217 0.000001 BFGS: 9839 13:04:22 -72.922214 0.000001 BFGS: 9840 13:04:22 -72.922215 0.000001 BFGS: 9841 13:04:22 -72.922215 0.000001 BFGS: 9842 13:04:22 -72.922217 0.000001 BFGS: 9843 13:04:22 -72.922213 0.000001 BFGS: 9844 13:04:22 -72.922218 0.000001 BFGS: 9845 13:04:22 -72.922214 0.000001 BFGS: 9846 13:04:22 -72.922216 0.000000 BFGS: 9847 13:04:22 -72.922216 0.000001 BFGS: 9848 13:04:22 -72.922217 0.000001 BFGS: 9849 13:04:22 -72.922214 0.000001 BFGS: 9850 13:04:22 -72.922216 0.000000 BFGS: 9851 13:04:22 -72.922216 0.000001 BFGS: 9852 13:04:22 -72.922217 0.000001 BFGS: 9853 13:04:22 -72.922214 0.000001 BFGS: 9854 13:04:22 -72.922216 0.000001 BFGS: 9855 13:04:22 -72.922216 0.000001 BFGS: 9856 13:04:22 -72.922217 0.000001 BFGS: 9857 13:04:22 -72.922214 0.000001 BFGS: 9858 13:04:22 -72.922215 0.000001 BFGS: 9859 13:04:22 -72.922215 0.000001 BFGS: 9860 13:04:22 -72.922217 0.000001 BFGS: 9861 13:04:22 -72.922213 0.000001 BFGS: 9862 13:04:22 -72.922219 0.000001 BFGS: 9863 13:04:22 -72.922214 0.000000 BFGS: 9864 13:04:22 -72.922214 0.000001 BFGS: 9865 13:04:22 -72.922216 0.000000 BFGS: 9866 13:04:22 -72.922216 0.000001 BFGS: 9867 13:04:22 -72.922217 0.000001 BFGS: 9868 13:04:22 -72.922214 0.000001 BFGS: 9869 13:04:22 -72.922216 0.000000 BFGS: 9870 13:04:22 -72.922216 0.000001 BFGS: 9871 13:04:22 -72.922217 0.000001 BFGS: 9872 13:04:22 -72.922214 0.000001 BFGS: 9873 13:04:22 -72.922215 0.000001 BFGS: 9874 13:04:22 -72.922215 0.000001 BFGS: 9875 13:04:22 -72.922217 0.000001 BFGS: 9876 13:04:22 -72.922213 0.000001 BFGS: 9877 13:04:22 -72.922218 0.000001 BFGS: 9878 13:04:22 -72.922214 0.000001 BFGS: 9879 13:04:22 -72.922216 0.000000 BFGS: 9880 13:04:22 -72.922216 0.000001 BFGS: 9881 13:04:22 -72.922217 0.000001 BFGS: 9882 13:04:22 -72.922214 0.000001 BFGS: 9883 13:04:22 -72.922216 0.000000 BFGS: 9884 13:04:22 -72.922216 0.000001 BFGS: 9885 13:04:22 -72.922217 0.000001 BFGS: 9886 13:04:22 -72.922214 0.000001 BFGS: 9887 13:04:22 -72.922216 0.000001 BFGS: 9888 13:04:22 -72.922216 0.000001 BFGS: 9889 13:04:22 -72.922217 0.000001 BFGS: 9890 13:04:22 -72.922214 0.000001 BFGS: 9891 13:04:22 -72.922215 0.000001 BFGS: 9892 13:04:22 -72.922215 0.000001 BFGS: 9893 13:04:22 -72.922217 0.000001 BFGS: 9894 13:04:22 -72.922213 0.000001 BFGS: 9895 13:04:22 -72.922218 0.000001 BFGS: 9896 13:04:22 -72.922214 0.000001 BFGS: 9897 13:04:22 -72.922216 0.000000 BFGS: 9898 13:04:22 -72.922216 0.000001 BFGS: 9899 13:04:22 -72.922217 0.000001 BFGS: 9900 13:04:22 -72.922214 0.000001 BFGS: 9901 13:04:22 -72.922216 0.000000 BFGS: 9902 13:04:22 -72.922216 0.000001 BFGS: 9903 13:04:22 -72.922217 0.000001 BFGS: 9904 13:04:22 -72.922214 0.000001 BFGS: 9905 13:04:22 -72.922216 0.000001 BFGS: 9906 13:04:22 -72.922216 0.000001 BFGS: 9907 13:04:22 -72.922217 0.000001 BFGS: 9908 13:04:22 -72.922214 0.000001 BFGS: 9909 13:04:22 -72.922215 0.000001 BFGS: 9910 13:04:22 -72.922215 0.000001 BFGS: 9911 13:04:22 -72.922217 0.000001 BFGS: 9912 13:04:22 -72.922213 0.000001 BFGS: 9913 13:04:22 -72.922219 0.000001 BFGS: 9914 13:04:22 -72.922214 0.000000 BFGS: 9915 13:04:22 -72.922214 0.000001 BFGS: 9916 13:04:22 -72.922216 0.000000 BFGS: 9917 13:04:22 -72.922216 0.000001 BFGS: 9918 13:04:22 -72.922217 0.000001 BFGS: 9919 13:04:22 -72.922214 0.000001 BFGS: 9920 13:04:22 -72.922216 0.000000 BFGS: 9921 13:04:22 -72.922216 0.000001 BFGS: 9922 13:04:22 -72.922217 0.000001 BFGS: 9923 13:04:22 -72.922214 0.000001 BFGS: 9924 13:04:22 -72.922215 0.000001 BFGS: 9925 13:04:22 -72.922215 0.000001 BFGS: 9926 13:04:22 -72.922217 0.000001 BFGS: 9927 13:04:22 -72.922213 0.000001 BFGS: 9928 13:04:22 -72.922218 0.000001 BFGS: 9929 13:04:22 -72.922214 0.000001 BFGS: 9930 13:04:22 -72.922216 0.000000 BFGS: 9931 13:04:22 -72.922216 0.000001 BFGS: 9932 13:04:22 -72.922217 0.000001 BFGS: 9933 13:04:22 -72.922214 0.000001 BFGS: 9934 13:04:22 -72.922216 0.000000 BFGS: 9935 13:04:22 -72.922216 0.000001 BFGS: 9936 13:04:22 -72.922217 0.000001 BFGS: 9937 13:04:22 -72.922214 0.000001 BFGS: 9938 13:04:22 -72.922216 0.000001 BFGS: 9939 13:04:22 -72.922216 0.000001 BFGS: 9940 13:04:22 -72.922217 0.000001 BFGS: 9941 13:04:22 -72.922214 0.000001 BFGS: 9942 13:04:22 -72.922215 0.000001 BFGS: 9943 13:04:22 -72.922215 0.000001 BFGS: 9944 13:04:22 -72.922217 0.000001 BFGS: 9945 13:04:22 -72.922213 0.000001 BFGS: 9946 13:04:22 -72.922218 0.000001 BFGS: 9947 13:04:22 -72.922214 0.000001 BFGS: 9948 13:04:22 -72.922216 0.000000 BFGS: 9949 13:04:22 -72.922216 0.000001 BFGS: 9950 13:04:22 -72.922217 0.000001 BFGS: 9951 13:04:22 -72.922214 0.000001 BFGS: 9952 13:04:22 -72.922216 0.000000 BFGS: 9953 13:04:22 -72.922216 0.000001 BFGS: 9954 13:04:22 -72.922217 0.000001 BFGS: 9955 13:04:22 -72.922214 0.000001 BFGS: 9956 13:04:22 -72.922216 0.000001 BFGS: 9957 13:04:22 -72.922216 0.000001 BFGS: 9958 13:04:22 -72.922217 0.000001 BFGS: 9959 13:04:22 -72.922214 0.000001 BFGS: 9960 13:04:22 -72.922215 0.000001 BFGS: 9961 13:04:22 -72.922215 0.000001 BFGS: 9962 13:04:22 -72.922217 0.000001 BFGS: 9963 13:04:22 -72.922213 0.000001 BFGS: 9964 13:04:22 -72.922219 0.000001 BFGS: 9965 13:04:22 -72.922214 0.000000 BFGS: 9966 13:04:22 -72.922214 0.000001 BFGS: 9967 13:04:22 -72.922216 0.000000 BFGS: 9968 13:04:22 -72.922216 0.000001 BFGS: 9969 13:04:22 -72.922217 0.000001 BFGS: 9970 13:04:22 -72.922214 0.000001 BFGS: 9971 13:04:22 -72.922216 0.000000 BFGS: 9972 13:04:22 -72.922216 0.000001 BFGS: 9973 13:04:22 -72.922217 0.000001 BFGS: 9974 13:04:22 -72.922214 0.000001 BFGS: 9975 13:04:22 -72.922215 0.000001 BFGS: 9976 13:04:22 -72.922215 0.000001 BFGS: 9977 13:04:22 -72.922217 0.000001 BFGS: 9978 13:04:22 -72.922213 0.000001 BFGS: 9979 13:04:22 -72.922218 0.000001 BFGS: 9980 13:04:23 -72.922214 0.000001 BFGS: 9981 13:04:23 -72.922216 0.000000 BFGS: 9982 13:04:23 -72.922216 0.000001 BFGS: 9983 13:04:23 -72.922217 0.000001 BFGS: 9984 13:04:23 -72.922214 0.000001 BFGS: 9985 13:04:23 -72.922216 0.000000 BFGS: 9986 13:04:23 -72.922216 0.000001 BFGS: 9987 13:04:23 -72.922217 0.000001 BFGS: 9988 13:04:23 -72.922214 0.000001 BFGS: 9989 13:04:23 -72.922216 0.000001 BFGS: 9990 13:04:23 -72.922216 0.000001 BFGS: 9991 13:04:23 -72.922217 0.000001 BFGS: 9992 13:04:23 -72.922214 0.000001 BFGS: 9993 13:04:23 -72.922215 0.000001 BFGS: 9994 13:04:23 -72.922215 0.000001 BFGS: 9995 13:04:23 -72.922217 0.000001 BFGS: 9996 13:04:23 -72.922213 0.000001 BFGS: 9997 13:04:23 -72.922218 0.000001 BFGS: 9998 13:04:23 -72.922214 0.000001 BFGS: 9999 13:04:23 -72.922216 0.000000 BFGS: 10000 13:04:23 -72.922216 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7832496467667933e-07 eV/Angstrom Maximum stress component: 1.02286505098166e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'O', 'O'] basis = [[0.33333333 0.66666667 0.00240267] [0.66666666 0.33333334 0.50240267] [0.33333333 0.66666667 0.38402733] [0.66666666 0.33333334 0.88402733]] cellpar = Cell([[3.3346026747913267, 1.659974650498904e-17, -9.84988232087005e-39], [-1.6673013373956633, 2.8878506278968277, 5.244901437942269e-38], [-1.3020928891844331e-37, 4.9500823226321165e-37, 5.30907209762001]]) forces = [[-1.14929945e-24 3.98129009e-25 1.78324965e-07] [ 1.14929945e-24 -3.98129009e-25 1.78324965e-07] [ 4.37356397e-45 -1.66266953e-44 -1.78324962e-07] [ 4.37356397e-45 -1.66266953e-44 -1.78324962e-07]] stress = [-3.77921691e-08 -3.77921691e-08 1.02286505e-07 9.57409265e-44 3.19033546e-44 -1.13608839e-23] energy per atom = -18.230553975047375 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0