element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_mP28_10_acehmno_2m2n2o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5614', '0.70451094', '0.70434742', '90.1726', '0.37389854', '0.75109717', '0.7590439', '0.98767972', '0.23806418', '0.4894185', '0.1183548', '0.74726632', '0.75416724', '0.98815327', '0.24707914', '0.48395959', '0.25124914', '0.7481416', '0.24665059', '0.0074964933', '0.76677982', '0.25555674', '0.48960413', '0.74751138', '0.24974757'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.5 0.5 0. ] [0.62610146 0. 0.87500429] [0.8816452 0.5 0.13437888] [0.74875086 0.7481416 0.50210027] [0.2409561 0. 0.25327638] [0.76193582 0. 0.27251732] [0.24583276 0.5 0.25767949] [0.75292086 0.5 0.26896127] [0.99250351 0.76677982 0.73694677] [0.51039587 0.74751138 0.2606483 ]] spacegroup = 10 cell = [[10.4868, 0, 0], [0, 6.0316, 0], [-3.4823805789774, 0, 4.9230414931383]] ========================================= Step Time Energy fmax BFGS: 0 01:36:39 -130.881904 1.1154 BFGS: 1 01:36:39 -131.071797 0.9602 BFGS: 2 01:36:39 -131.476126 0.5181 BFGS: 3 01:36:39 -131.614946 0.1869 BFGS: 4 01:36:39 -131.620967 0.1655 BFGS: 5 01:36:39 -131.644999 0.1195 BFGS: 6 01:36:39 -131.654365 0.0838 BFGS: 7 01:36:39 -131.657909 0.0707 BFGS: 8 01:36:39 -131.658640 0.0672 BFGS: 9 01:36:39 -131.659765 0.0619 BFGS: 10 01:36:39 -131.661198 0.0571 BFGS: 11 01:36:39 -131.662464 0.0532 BFGS: 12 01:36:39 -131.663254 0.0509 BFGS: 13 01:36:39 -131.663941 0.0486 BFGS: 14 01:36:39 -131.664895 0.0437 BFGS: 15 01:36:39 -131.666050 0.0520 BFGS: 16 01:36:39 -131.666932 0.0535 BFGS: 17 01:36:39 -131.667399 0.0416 BFGS: 18 01:36:39 -131.667730 0.0279 BFGS: 19 01:36:39 -131.668129 0.0267 BFGS: 20 01:36:39 -131.668510 0.0186 BFGS: 21 01:36:39 -131.668711 0.0139 BFGS: 22 01:36:39 -131.668783 0.0143 BFGS: 23 01:36:39 -131.668836 0.0117 BFGS: 24 01:36:39 -131.668911 0.0096 BFGS: 25 01:36:39 -131.668979 0.0078 BFGS: 26 01:36:39 -131.669011 0.0072 BFGS: 27 01:36:39 -131.669021 0.0075 BFGS: 28 01:36:39 -131.669028 0.0076 BFGS: 29 01:36:39 -131.669038 0.0077 BFGS: 30 01:36:39 -131.669051 0.0077 BFGS: 31 01:36:39 -131.669061 0.0077 BFGS: 32 01:36:39 -131.669069 0.0075 BFGS: 33 01:36:39 -131.669080 0.0073 BFGS: 34 01:36:39 -131.669099 0.0070 BFGS: 35 01:36:39 -131.669124 0.0067 BFGS: 36 01:36:39 -131.669145 0.0065 BFGS: 37 01:36:39 -131.669159 0.0080 BFGS: 38 01:36:39 -131.669173 0.0081 BFGS: 39 01:36:39 -131.669192 0.0070 BFGS: 40 01:36:39 -131.669216 0.0058 BFGS: 41 01:36:39 -131.669236 0.0057 BFGS: 42 01:36:39 -131.669249 0.0060 BFGS: 43 01:36:39 -131.669262 0.0063 BFGS: 44 01:36:39 -131.669286 0.0068 BFGS: 45 01:36:39 -131.669321 0.0088 BFGS: 46 01:36:39 -131.669356 0.0081 BFGS: 47 01:36:39 -131.669374 0.0054 BFGS: 48 01:36:39 -131.669379 0.0061 BFGS: 49 01:36:39 -131.669383 0.0056 BFGS: 50 01:36:39 -131.669390 0.0039 BFGS: 51 01:36:39 -131.669395 0.0026 BFGS: 52 01:36:39 -131.669399 0.0028 BFGS: 53 01:36:39 -131.669400 0.0026 BFGS: 54 01:36:39 -131.669402 0.0021 BFGS: 55 01:36:39 -131.669404 0.0019 BFGS: 56 01:36:39 -131.669405 0.0018 BFGS: 57 01:36:39 -131.669406 0.0012 BFGS: 58 01:36:39 -131.669406 0.0012 BFGS: 59 01:36:39 -131.669407 0.0014 BFGS: 60 01:36:39 -131.669408 0.0015 BFGS: 61 01:36:39 -131.669409 0.0014 BFGS: 62 01:36:39 -131.669409 0.0011 BFGS: 63 01:36:39 -131.669410 0.0011 BFGS: 64 01:36:39 -131.669410 0.0010 BFGS: 65 01:36:39 -131.669411 0.0009 BFGS: 66 01:36:39 -131.669411 0.0009 BFGS: 67 01:36:39 -131.669412 0.0005 BFGS: 68 01:36:39 -131.669412 0.0003 BFGS: 69 01:36:39 -131.669412 0.0003 BFGS: 70 01:36:39 -131.669412 0.0003 BFGS: 71 01:36:39 -131.669412 0.0003 BFGS: 72 01:36:39 -131.669412 0.0003 BFGS: 73 01:36:39 -131.669412 0.0003 BFGS: 74 01:36:39 -131.669412 0.0003 BFGS: 75 01:36:39 -131.669412 0.0002 BFGS: 76 01:36:39 -131.669412 0.0002 BFGS: 77 01:36:39 -131.669412 0.0003 BFGS: 78 01:36:39 -131.669412 0.0003 BFGS: 79 01:36:39 -131.669412 0.0003 BFGS: 80 01:36:39 -131.669412 0.0003 BFGS: 81 01:36:39 -131.669412 0.0005 BFGS: 82 01:36:39 -131.669412 0.0005 BFGS: 83 01:36:39 -131.669412 0.0003 BFGS: 84 01:36:39 -131.669412 0.0001 BFGS: 85 01:36:39 -131.669412 0.0001 BFGS: 86 01:36:39 -131.669412 0.0001 BFGS: 87 01:36:39 -131.669412 0.0001 BFGS: 88 01:36:39 -131.669412 0.0000 BFGS: 89 01:36:39 -131.669412 0.0000 BFGS: 90 01:36:39 -131.669412 0.0000 BFGS: 91 01:36:39 -131.669412 0.0000 BFGS: 92 01:36:39 -131.669412 0.0000 BFGS: 93 01:36:39 -131.669412 0.0000 BFGS: 94 01:36:39 -131.669412 0.0000 BFGS: 95 01:36:39 -131.669412 0.0000 BFGS: 96 01:36:39 -131.669412 0.0000 BFGS: 97 01:36:39 -131.669412 0.0000 BFGS: 98 01:36:39 -131.669412 0.0000 BFGS: 99 01:36:39 -131.669412 0.0000 BFGS: 100 01:36:39 -131.669412 0.0000 BFGS: 101 01:36:39 -131.669412 0.0000 BFGS: 102 01:36:40 -131.669412 0.0000 BFGS: 103 01:36:40 -131.669412 0.0000 BFGS: 104 01:36:40 -131.669412 0.0000 BFGS: 105 01:36:40 -131.669412 0.0000 BFGS: 106 01:36:40 -131.669412 0.0000 BFGS: 107 01:36:40 -131.669412 0.0000 BFGS: 108 01:36:40 -131.669412 0.0000 BFGS: 109 01:36:40 -131.669412 0.0000 BFGS: 110 01:36:40 -131.669412 0.0000 BFGS: 111 01:36:40 -131.669412 0.0000 BFGS: 112 01:36:40 -131.669412 0.0000 BFGS: 113 01:36:40 -131.669412 0.0000 BFGS: 114 01:36:40 -131.669412 0.0000 BFGS: 115 01:36:40 -131.669412 0.0000 BFGS: 116 01:36:40 -131.669412 0.0000 BFGS: 117 01:36:40 -131.669412 0.0000 BFGS: 118 01:36:40 -131.669412 0.0000 BFGS: 119 01:36:40 -131.669412 0.0000 BFGS: 120 01:36:40 -131.669412 0.0000 BFGS: 121 01:36:40 -131.669412 0.0000 BFGS: 122 01:36:40 -131.669412 0.0000 BFGS: 123 01:36:40 -131.669412 0.0000 BFGS: 124 01:36:40 -131.669412 0.0000 BFGS: 125 01:36:40 -131.669412 0.0000 BFGS: 126 01:36:40 -131.669412 0.0000 BFGS: 127 01:36:40 -131.669412 0.0000 BFGS: 128 01:36:40 -131.669412 0.0000 BFGS: 129 01:36:40 -131.669412 0.0000 BFGS: 130 01:36:40 -131.669412 0.0000 BFGS: 131 01:36:40 -131.669412 0.0000 BFGS: 132 01:36:40 -131.669412 0.0000 BFGS: 133 01:36:40 -131.669412 0.0000 BFGS: 134 01:36:40 -131.669412 0.0000 BFGS: 135 01:36:40 -131.669412 0.0000 BFGS: 136 01:36:40 -131.669412 0.0000 BFGS: 137 01:36:40 -131.669412 0.0000 BFGS: 138 01:36:40 -131.669412 0.0000 BFGS: 139 01:36:40 -131.669412 0.0000 BFGS: 140 01:36:40 -131.669412 0.0000 BFGS: 141 01:36:40 -131.669412 0.0000 BFGS: 142 01:36:40 -131.669412 0.0000 BFGS: 143 01:36:40 -131.669412 0.0000 BFGS: 144 01:36:40 -131.669412 0.0000 BFGS: 145 01:36:40 -131.669412 0.0000 BFGS: 146 01:36:40 -131.669412 0.0000 BFGS: 147 01:36:40 -131.669412 0.0000 BFGS: 148 01:36:40 -131.669412 0.0000 BFGS: 149 01:36:40 -131.669412 0.0000 BFGS: 150 01:36:40 -131.669412 0.0000 BFGS: 151 01:36:40 -131.669412 0.0000 BFGS: 152 01:36:40 -131.669412 0.0000 BFGS: 153 01:36:40 -131.669412 0.0000 BFGS: 154 01:36:40 -131.669412 0.0000 BFGS: 155 01:36:40 -131.669412 0.0000 BFGS: 156 01:36:40 -131.669412 0.0000 BFGS: 157 01:36:40 -131.669412 0.0000 BFGS: 158 01:36:40 -131.669412 0.0000 BFGS: 159 01:36:40 -131.669412 0.0000 BFGS: 160 01:36:40 -131.669412 0.0000 BFGS: 161 01:36:40 -131.669412 0.0000 BFGS: 162 01:36:40 -131.669412 0.0000 BFGS: 163 01:36:40 -131.669412 0.0000 BFGS: 164 01:36:40 -131.669412 0.0000 BFGS: 165 01:36:40 -131.669412 0.0000 BFGS: 166 01:36:40 -131.669412 0.0000 BFGS: 167 01:36:40 -131.669412 0.0000 BFGS: 168 01:36:40 -131.669412 0.0000 BFGS: 169 01:36:40 -131.669412 0.0000 BFGS: 170 01:36:40 -131.669412 0.0000 BFGS: 171 01:36:40 -131.669412 0.0000 BFGS: 172 01:36:40 -131.669412 0.0000 BFGS: 173 01:36:40 -131.669412 0.0000 BFGS: 174 01:36:40 -131.669412 0.0000 BFGS: 175 01:36:40 -131.669412 0.0000 BFGS: 176 01:36:40 -131.669412 0.0000 BFGS: 177 01:36:40 -131.669412 0.0000 BFGS: 178 01:36:40 -131.669412 0.0000 BFGS: 179 01:36:40 -131.669412 0.0000 BFGS: 180 01:36:40 -131.669412 0.0000 BFGS: 181 01:36:40 -131.669412 0.0000 BFGS: 182 01:36:40 -131.669412 0.0000 BFGS: 183 01:36:40 -131.669412 0.0000 BFGS: 184 01:36:40 -131.669412 0.0000 BFGS: 185 01:36:40 -131.669412 0.0000 BFGS: 186 01:36:40 -131.669412 0.0000 BFGS: 187 01:36:40 -131.669412 0.0000 BFGS: 188 01:36:40 -131.669412 0.0000 BFGS: 189 01:36:40 -131.669412 0.0000 BFGS: 190 01:36:40 -131.669412 0.0000 BFGS: 191 01:36:40 -131.669412 0.0000 BFGS: 192 01:36:40 -131.669412 0.0000 BFGS: 193 01:36:40 -131.669412 0.0000 BFGS: 194 01:36:40 -131.669412 0.0000 BFGS: 195 01:36:40 -131.669412 0.0000 BFGS: 196 01:36:40 -131.669412 0.0000 BFGS: 197 01:36:40 -131.669412 0.0000 BFGS: 198 01:36:40 -131.669412 0.0000 BFGS: 199 01:36:40 -131.669412 0.0000 BFGS: 200 01:36:40 -131.669412 0.0000 BFGS: 201 01:36:40 -131.669412 0.0000 BFGS: 202 01:36:40 -131.669412 0.0000 BFGS: 203 01:36:40 -131.669412 0.0000 BFGS: 204 01:36:40 -131.669412 0.0000 BFGS: 205 01:36:40 -131.669412 0.0000 BFGS: 206 01:36:40 -131.669412 0.0000 BFGS: 207 01:36:40 -131.669412 0.0000 BFGS: 208 01:36:40 -131.669412 0.0000 BFGS: 209 01:36:40 -131.669412 0.0000 BFGS: 210 01:36:40 -131.669412 0.0000 BFGS: 211 01:36:40 -131.669412 0.0000 BFGS: 212 01:36:40 -131.669412 0.0000 BFGS: 213 01:36:40 -131.669412 0.0000 BFGS: 214 01:36:40 -131.669412 0.0000 BFGS: 215 01:36:40 -131.669412 0.0000 BFGS: 216 01:36:40 -131.669412 0.0000 BFGS: 217 01:36:40 -131.669412 0.0000 BFGS: 218 01:36:40 -131.669412 0.0000 BFGS: 219 01:36:40 -131.669412 0.0000 BFGS: 220 01:36:40 -131.669412 0.0000 BFGS: 221 01:36:40 -131.669412 0.0000 BFGS: 222 01:36:40 -131.669412 0.0000 BFGS: 223 01:36:40 -131.669412 0.0000 BFGS: 224 01:36:40 -131.669412 0.0000 BFGS: 225 01:36:40 -131.669412 0.0000 BFGS: 226 01:36:40 -131.669412 0.0000 BFGS: 227 01:36:40 -131.669412 0.0000 BFGS: 228 01:36:40 -131.669412 0.0000 BFGS: 229 01:36:40 -131.669412 0.0000 BFGS: 230 01:36:40 -131.669412 0.0000 BFGS: 231 01:36:40 -131.669412 0.0000 BFGS: 232 01:36:40 -131.669412 0.0000 BFGS: 233 01:36:40 -131.669412 0.0000 BFGS: 234 01:36:40 -131.669412 0.0000 BFGS: 235 01:36:40 -131.669412 0.0000 BFGS: 236 01:36:40 -131.669412 0.0000 BFGS: 237 01:36:40 -131.669412 0.0000 BFGS: 238 01:36:40 -131.669412 0.0000 BFGS: 239 01:36:40 -131.669412 0.0000 BFGS: 240 01:36:40 -131.669412 0.0000 BFGS: 241 01:36:40 -131.669412 0.0000 BFGS: 242 01:36:40 -131.669412 0.0000 BFGS: 243 01:36:40 -131.669412 0.0000 BFGS: 244 01:36:40 -131.669412 0.0000 BFGS: 245 01:36:40 -131.669412 0.0000 BFGS: 246 01:36:40 -131.669412 0.0000 BFGS: 247 01:36:40 -131.669412 0.0000 BFGS: 248 01:36:40 -131.669412 0.0000 BFGS: 249 01:36:40 -131.669412 0.0000 BFGS: 250 01:36:40 -131.669412 0.0000 BFGS: 251 01:36:40 -131.669412 0.0000 BFGS: 252 01:36:40 -131.669412 0.0000 BFGS: 253 01:36:40 -131.669412 0.0000 BFGS: 254 01:36:40 -131.669412 0.0000 BFGS: 255 01:36:40 -131.669412 0.0000 BFGS: 256 01:36:40 -131.669412 0.0000 BFGS: 257 01:36:40 -131.669412 0.0000 BFGS: 258 01:36:40 -131.669412 0.0000 BFGS: 259 01:36:40 -131.669412 0.0000 BFGS: 260 01:36:40 -131.669412 0.0000 BFGS: 261 01:36:40 -131.669412 0.0000 BFGS: 262 01:36:40 -131.669412 0.0000 BFGS: 263 01:36:40 -131.669412 0.0000 BFGS: 264 01:36:40 -131.669412 0.0000 BFGS: 265 01:36:40 -131.669412 0.0000 BFGS: 266 01:36:40 -131.669412 0.0000 BFGS: 267 01:36:40 -131.669412 0.0000 BFGS: 268 01:36:40 -131.669412 0.0000 BFGS: 269 01:36:40 -131.669412 0.0000 BFGS: 270 01:36:40 -131.669412 0.0000 BFGS: 271 01:36:40 -131.669412 0.0000 BFGS: 272 01:36:40 -131.669412 0.0000 BFGS: 273 01:36:40 -131.669412 0.0000 BFGS: 274 01:36:40 -131.669412 0.0000 BFGS: 275 01:36:40 -131.669412 0.0000 BFGS: 276 01:36:40 -131.669412 0.0000 BFGS: 277 01:36:40 -131.669412 0.0000 BFGS: 278 01:36:40 -131.669412 0.0000 BFGS: 279 01:36:40 -131.669412 0.0000 BFGS: 280 01:36:40 -131.669412 0.0000 BFGS: 281 01:36:41 -131.669412 0.0000 BFGS: 282 01:36:41 -131.669412 0.0000 BFGS: 283 01:36:41 -131.669412 0.0000 BFGS: 284 01:36:41 -131.669412 0.0000 BFGS: 285 01:36:41 -131.669412 0.0000 BFGS: 286 01:36:41 -131.669412 0.0000 BFGS: 287 01:36:41 -131.669412 0.0000 BFGS: 288 01:36:41 -131.669412 0.0000 BFGS: 289 01:36:41 -131.669412 0.0000 BFGS: 290 01:36:41 -131.669412 0.0000 BFGS: 291 01:36:41 -131.669412 0.0000 BFGS: 292 01:36:41 -131.669412 0.0000 BFGS: 293 01:36:41 -131.669412 0.0000 BFGS: 294 01:36:41 -131.669412 0.0000 BFGS: 295 01:36:41 -131.669412 0.0000 BFGS: 296 01:36:41 -131.669412 0.0000 BFGS: 297 01:36:41 -131.669412 0.0000 BFGS: 298 01:36:41 -131.669412 0.0000 BFGS: 299 01:36:41 -131.669412 0.0000 BFGS: 300 01:36:41 -131.669412 0.0000 BFGS: 301 01:36:41 -131.669412 0.0000 BFGS: 302 01:36:41 -131.669412 0.0000 BFGS: 303 01:36:41 -131.669412 0.0000 BFGS: 304 01:36:41 -131.669412 0.0000 BFGS: 305 01:36:41 -131.669412 0.0000 BFGS: 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01:36:51 -131.669412 0.0000 BFGS: 2012 01:36:51 -131.669412 0.0000 BFGS: 2013 01:36:51 -131.669412 0.0000 BFGS: 2014 01:36:51 -131.669412 0.0000 BFGS: 2015 01:36:51 -131.669412 0.0000 BFGS: 2016 01:36:51 -131.669412 0.0000 BFGS: 2017 01:36:51 -131.669412 0.0000 BFGS: 2018 01:36:51 -131.669412 0.0000 BFGS: 2019 01:36:51 -131.669412 0.0000 BFGS: 2020 01:36:51 -131.669412 0.0000 BFGS: 2021 01:36:51 -131.669412 0.0000 BFGS: 2022 01:36:51 -131.669412 0.0000 BFGS: 2023 01:36:51 -131.669412 0.0000 BFGS: 2024 01:36:51 -131.669412 0.0000 BFGS: 2025 01:36:51 -131.669412 0.0000 BFGS: 2026 01:36:51 -131.669412 0.0000 BFGS: 2027 01:36:51 -131.669412 0.0000 BFGS: 2028 01:36:51 -131.669412 0.0000 BFGS: 2029 01:36:51 -131.669412 0.0000 BFGS: 2030 01:36:51 -131.669412 0.0000 BFGS: 2031 01:36:51 -131.669412 0.0000 BFGS: 2032 01:36:51 -131.669412 0.0000 BFGS: 2033 01:36:51 -131.669412 0.0000 BFGS: 2034 01:36:51 -131.669412 0.0000 BFGS: 2035 01:36:51 -131.669412 0.0000 BFGS: 2036 01:36:51 -131.669412 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0.0000 BFGS: 2241 01:36:52 -131.669412 0.0000 BFGS: 2242 01:36:52 -131.669412 0.0000 BFGS: 2243 01:36:52 -131.669412 0.0000 BFGS: 2244 01:36:52 -131.669412 0.0000 BFGS: 2245 01:36:52 -131.669412 0.0000 BFGS: 2246 01:36:52 -131.669412 0.0000 BFGS: 2247 01:36:52 -131.669412 0.0000 BFGS: 2248 01:36:52 -131.669412 0.0000 BFGS: 2249 01:36:52 -131.669412 0.0000 BFGS: 2250 01:36:52 -131.669412 0.0000 BFGS: 2251 01:36:52 -131.669412 0.0000 BFGS: 2252 01:36:52 -131.669412 0.0000 BFGS: 2253 01:36:52 -131.669412 0.0000 BFGS: 2254 01:36:52 -131.669412 0.0000 BFGS: 2255 01:36:52 -131.669412 0.0000 BFGS: 2256 01:36:52 -131.669412 0.0000 BFGS: 2257 01:36:52 -131.669412 0.0000 BFGS: 2258 01:36:52 -131.669412 0.0000 BFGS: 2259 01:36:52 -131.669412 0.0000 BFGS: 2260 01:36:52 -131.669412 0.0000 BFGS: 2261 01:36:52 -131.669412 0.0000 BFGS: 2262 01:36:52 -131.669412 0.0000 BFGS: 2263 01:36:52 -131.669412 0.0000 BFGS: 2264 01:36:52 -131.669412 0.0000 BFGS: 2265 01:36:52 -131.669412 0.0000 BFGS: 2266 01:36:52 -131.669412 0.0000 BFGS: 2267 01:36:52 -131.669412 0.0000 BFGS: 2268 01:36:52 -131.669412 0.0000 BFGS: 2269 01:36:52 -131.669412 0.0000 BFGS: 2270 01:36:52 -131.669412 0.0000 BFGS: 2271 01:36:52 -131.669412 0.0000 BFGS: 2272 01:36:52 -131.669412 0.0000 BFGS: 2273 01:36:52 -131.669412 0.0000 BFGS: 2274 01:36:52 -131.669412 0.0000 BFGS: 2275 01:36:52 -131.669412 0.0000 BFGS: 2276 01:36:52 -131.669412 0.0000 BFGS: 2277 01:36:52 -131.669412 0.0000 BFGS: 2278 01:36:52 -131.669412 0.0000 BFGS: 2279 01:36:52 -131.669412 0.0000 BFGS: 2280 01:36:52 -131.669412 0.0000 BFGS: 2281 01:36:52 -131.669412 0.0000 BFGS: 2282 01:36:52 -131.669412 0.0000 BFGS: 2283 01:36:52 -131.669412 0.0000 BFGS: 2284 01:36:52 -131.669412 0.0000 BFGS: 2285 01:36:52 -131.669412 0.0000 BFGS: 2286 01:36:52 -131.669412 0.0000 BFGS: 2287 01:36:52 -131.669412 0.0000 BFGS: 2288 01:36:52 -131.669412 0.0000 BFGS: 2289 01:36:52 -131.669412 0.0000 BFGS: 2290 01:36:52 -131.669412 0.0000 BFGS: 2291 01:36:52 -131.669412 0.0000 BFGS: 2292 01:36:52 -131.669412 0.0000 BFGS: 2293 01:36:52 -131.669412 0.0000 BFGS: 2294 01:36:52 -131.669412 0.0000 BFGS: 2295 01:36:52 -131.669412 0.0000 BFGS: 2296 01:36:52 -131.669412 0.0000 BFGS: 2297 01:36:52 -131.669412 0.0000 BFGS: 2298 01:36:52 -131.669412 0.0000 BFGS: 2299 01:36:52 -131.669412 0.0000 BFGS: 2300 01:36:52 -131.669412 0.0000 BFGS: 2301 01:36:52 -131.669412 0.0000 BFGS: 2302 01:36:52 -131.669412 0.0000 BFGS: 2303 01:36:52 -131.669412 0.0000 BFGS: 2304 01:36:52 -131.669412 0.0000 BFGS: 2305 01:36:52 -131.669412 0.0000 BFGS: 2306 01:36:52 -131.669412 0.0000 BFGS: 2307 01:36:52 -131.669412 0.0000 BFGS: 2308 01:36:52 -131.669412 0.0000 BFGS: 2309 01:36:52 -131.669412 0.0000 BFGS: 2310 01:36:52 -131.669412 0.0000 BFGS: 2311 01:36:52 -131.669412 0.0000 BFGS: 2312 01:36:52 -131.669412 0.0000 BFGS: 2313 01:36:52 -131.669412 0.0000 BFGS: 2314 01:36:52 -131.669412 0.0000 BFGS: 2315 01:36:52 -131.669412 0.0000 BFGS: 2316 01:36:52 -131.669412 0.0000 BFGS: 2317 01:36:52 -131.669412 0.0000 BFGS: 2318 01:36:52 -131.669412 0.0000 BFGS: 2319 01:36:52 -131.669412 0.0000 BFGS: 2320 01:36:52 -131.669412 0.0000 BFGS: 2321 01:36:52 -131.669412 0.0000 BFGS: 2322 01:36:52 -131.669412 0.0000 BFGS: 2323 01:36:52 -131.669412 0.0000 BFGS: 2324 01:36:52 -131.669412 0.0000 BFGS: 2325 01:36:52 -131.669412 0.0000 BFGS: 2326 01:36:52 -131.669412 0.0000 BFGS: 2327 01:36:52 -131.669412 0.0000 BFGS: 2328 01:36:52 -131.669412 0.0000 BFGS: 2329 01:36:52 -131.669412 0.0000 BFGS: 2330 01:36:52 -131.669412 0.0000 BFGS: 2331 01:36:52 -131.669412 0.0000 BFGS: 2332 01:36:52 -131.669412 0.0000 BFGS: 2333 01:36:52 -131.669412 0.0000 BFGS: 2334 01:36:52 -131.669412 0.0000 BFGS: 2335 01:36:52 -131.669412 0.0000 BFGS: 2336 01:36:52 -131.669412 0.0000 BFGS: 2337 01:36:52 -131.669412 0.0000 BFGS: 2338 01:36:52 -131.669412 0.0000 BFGS: 2339 01:36:52 -131.669412 0.0000 BFGS: 2340 01:36:52 -131.669412 0.0000 BFGS: 2341 01:36:52 -131.669412 0.0000 BFGS: 2342 01:36:52 -131.669412 0.0000 BFGS: 2343 01:36:53 -131.669412 0.0000 BFGS: 2344 01:36:53 -131.669412 0.0000 BFGS: 2345 01:36:53 -131.669412 0.0000 BFGS: 2346 01:36:53 -131.669412 0.0000 BFGS: 2347 01:36:53 -131.669412 0.0000 BFGS: 2348 01:36:53 -131.669412 0.0000 BFGS: 2349 01:36:53 -131.669412 0.0000 BFGS: 2350 01:36:53 -131.669412 0.0000 BFGS: 2351 01:36:53 -131.669412 0.0000 BFGS: 2352 01:36:53 -131.669412 0.0000 BFGS: 2353 01:36:53 -131.669412 0.0000 BFGS: 2354 01:36:53 -131.669412 0.0000 BFGS: 2355 01:36:53 -131.669412 0.0000 BFGS: 2356 01:36:53 -131.669412 0.0000 BFGS: 2357 01:36:53 -131.669412 0.0000 BFGS: 2358 01:36:53 -131.669412 0.0000 BFGS: 2359 01:36:53 -131.669412 0.0000 BFGS: 2360 01:36:53 -131.669412 0.0000 BFGS: 2361 01:36:53 -131.669412 0.0000 BFGS: 2362 01:36:53 -131.669412 0.0000 BFGS: 2363 01:36:53 -131.669412 0.0000 BFGS: 2364 01:36:53 -131.669412 0.0000 BFGS: 2365 01:36:53 -131.669412 0.0000 BFGS: 2366 01:36:53 -131.669412 0.0000 BFGS: 2367 01:36:53 -131.669412 0.0000 BFGS: 2368 01:36:53 -131.669412 0.0000 BFGS: 2369 01:36:53 -131.669412 0.0000 BFGS: 2370 01:36:53 -131.669412 0.0000 BFGS: 2371 01:36:53 -131.669412 0.0000 BFGS: 2372 01:36:53 -131.669412 0.0000 BFGS: 2373 01:36:53 -131.669412 0.0000 BFGS: 2374 01:36:53 -131.669412 0.0000 BFGS: 2375 01:36:53 -131.669412 0.0000 BFGS: 2376 01:36:53 -131.669412 0.0000 BFGS: 2377 01:36:53 -131.669412 0.0000 BFGS: 2378 01:36:53 -131.669412 0.0000 BFGS: 2379 01:36:53 -131.669412 0.0000 BFGS: 2380 01:36:53 -131.669412 0.0000 BFGS: 2381 01:36:53 -131.669412 0.0000 BFGS: 2382 01:36:53 -131.669412 0.0000 BFGS: 2383 01:36:53 -131.669412 0.0000 BFGS: 2384 01:36:53 -131.669412 0.0000 BFGS: 2385 01:36:53 -131.669412 0.0000 BFGS: 2386 01:36:53 -131.669412 0.0000 BFGS: 2387 01:36:53 -131.669412 0.0000 BFGS: 2388 01:36:53 -131.669412 0.0000 BFGS: 2389 01:36:53 -131.669412 0.0000 BFGS: 2390 01:36:53 -131.669412 0.0000 BFGS: 2391 01:36:53 -131.669412 0.0000 BFGS: 2392 01:36:53 -131.669412 0.0000 BFGS: 2393 01:36:53 -131.669412 0.0000 BFGS: 2394 01:36:53 -131.669412 0.0000 BFGS: 2395 01:36:53 -131.669412 0.0000 BFGS: 2396 01:36:53 -131.669412 0.0000 BFGS: 2397 01:36:53 -131.669412 0.0000 BFGS: 2398 01:36:53 -131.669412 0.0000 BFGS: 2399 01:36:53 -131.669412 0.0000 BFGS: 2400 01:36:53 -131.669412 0.0000 BFGS: 2401 01:36:53 -131.669412 0.0000 BFGS: 2402 01:36:53 -131.669412 0.0000 BFGS: 2403 01:36:53 -131.669412 0.0000 BFGS: 2404 01:36:53 -131.669412 0.0000 BFGS: 2405 01:36:53 -131.669412 0.0000 BFGS: 2406 01:36:53 -131.669412 0.0000 BFGS: 2407 01:36:53 -131.669412 0.0000 BFGS: 2408 01:36:53 -131.669412 0.0000 BFGS: 2409 01:36:53 -131.669412 0.0000 BFGS: 2410 01:36:53 -131.669412 0.0000 BFGS: 2411 01:36:53 -131.669412 0.0000 BFGS: 2412 01:36:53 -131.669412 0.0000 BFGS: 2413 01:36:53 -131.669412 0.0000 BFGS: 2414 01:36:53 -131.669412 0.0000 BFGS: 2415 01:36:53 -131.669412 0.0000 BFGS: 2416 01:36:53 -131.669412 0.0000 BFGS: 2417 01:36:53 -131.669412 0.0000 BFGS: 2418 01:36:53 -131.669412 0.0000 BFGS: 2419 01:36:53 -131.669412 0.0000 BFGS: 2420 01:36:53 -131.669412 0.0000 BFGS: 2421 01:36:53 -131.669412 0.0000 BFGS: 2422 01:36:53 -131.669412 0.0000 BFGS: 2423 01:36:53 -131.669412 0.0000 BFGS: 2424 01:36:53 -131.669412 0.0000 BFGS: 2425 01:36:53 -131.669412 0.0000 BFGS: 2426 01:36:53 -131.669412 0.0000 BFGS: 2427 01:36:53 -131.669412 0.0000 BFGS: 2428 01:36:53 -131.669412 0.0000 BFGS: 2429 01:36:53 -131.669412 0.0000 BFGS: 2430 01:36:53 -131.669412 0.0000 BFGS: 2431 01:36:53 -131.669412 0.0000 BFGS: 2432 01:36:53 -131.669412 0.0000 BFGS: 2433 01:36:53 -131.669412 0.0000 BFGS: 2434 01:36:53 -131.669412 0.0000 BFGS: 2435 01:36:53 -131.669412 0.0000 BFGS: 2436 01:36:53 -131.669412 0.0000 BFGS: 2437 01:36:53 -131.669412 0.0000 BFGS: 2438 01:36:53 -131.669412 0.0000 BFGS: 2439 01:36:53 -131.669412 0.0000 BFGS: 2440 01:36:53 -131.669412 0.0000 BFGS: 2441 01:36:53 -131.669412 0.0000 BFGS: 2442 01:36:53 -131.669412 0.0000 BFGS: 2443 01:36:53 -131.669412 0.0000 BFGS: 2444 01:36:53 -131.669412 0.0000 BFGS: 2445 01:36:53 -131.669412 0.0000 BFGS: 2446 01:36:53 -131.669412 0.0000 BFGS: 2447 01:36:53 -131.669412 0.0000 BFGS: 2448 01:36:53 -131.669412 0.0000 BFGS: 2449 01:36:53 -131.669412 0.0000 BFGS: 2450 01:36:53 -131.669412 0.0000 BFGS: 2451 01:36:53 -131.669412 0.0000 BFGS: 2452 01:36:53 -131.669412 0.0000 BFGS: 2453 01:36:53 -131.669412 0.0000 BFGS: 2454 01:36:53 -131.669412 0.0000 Minimization converged after 2454 steps. Maximum force component: 1.2316340655682551e-09 eV/Angstrom Maximum stress component: 8.927646178788142e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.76566697e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.78149415e-18] [6.25000000e-01 0.00000000e+00 8.75000000e-01] [3.75000000e-01 0.00000000e+00 1.25000000e-01] [8.75000000e-01 5.00000000e-01 1.25000000e-01] [1.25000000e-01 5.00000000e-01 8.75000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.38158771e-01 0.00000000e+00 2.61841230e-01] [7.61841229e-01 0.00000000e+00 7.38158770e-01] [7.61841229e-01 0.00000000e+00 2.85523688e-01] [2.38158771e-01 0.00000000e+00 7.14476312e-01] [2.61841229e-01 5.00000000e-01 2.85523688e-01] [7.38158771e-01 5.00000000e-01 7.14476312e-01] [7.38158771e-01 5.00000000e-01 2.61841230e-01] [2.61841229e-01 5.00000000e-01 7.38158770e-01] [9.88158770e-01 7.73682459e-01 7.38158770e-01] [1.18412296e-02 7.73682459e-01 2.61841230e-01] [1.18412296e-02 2.26317541e-01 2.61841230e-01] [9.88158770e-01 2.26317541e-01 7.38158770e-01] [5.11841230e-01 7.26317541e-01 2.61841230e-01] [4.88158770e-01 7.26317541e-01 7.38158770e-01] [4.88158770e-01 2.73682459e-01 7.38158770e-01] [5.11841230e-01 2.73682459e-01 2.61841230e-01]] cellpar = Cell([[10.502183138376342, 3.871809120572041e-19, -0.014067758449934005], [2.228181928594274e-19, 6.063443732779574, -6.1229205457743865e-21], [-3.4940960890419173, -1.3377491817866464e-19, 4.955465862309796]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.94524355e-10 7.24287145e-30 -7.15398435e-11] [-1.94524355e-10 -7.24287145e-30 7.15398435e-11] [-7.45833522e-10 -2.79063878e-29 4.10273284e-10] [ 7.45833522e-10 2.79063878e-29 -4.10273284e-10] [-1.98887558e-10 -1.72517348e-10 2.63602942e-10] [ 1.98887558e-10 -1.72517348e-10 -2.63602942e-10] [ 1.98887558e-10 1.72517348e-10 -2.63602942e-10] [-1.98887558e-10 1.72517348e-10 2.63602942e-10] [-2.24646995e-10 -8.62369474e-30 3.41427706e-10] [ 2.24646995e-10 8.62369474e-30 -3.41427706e-10] [-1.23163407e-09 -4.52359068e-29 -1.68450393e-10] [ 1.23163407e-09 4.52359068e-29 1.68450393e-10] [-8.60028151e-10 -3.24052638e-29 8.48062703e-10] [ 8.60028151e-10 3.24800015e-29 -8.48062703e-10] [ 3.60568672e-10 1.30238848e-29 2.68160771e-10] [-3.60568672e-10 -1.29865159e-29 -2.68160771e-10] [ 2.63126847e-10 4.37133676e-10 3.83571395e-10] [-2.63126847e-10 4.37133676e-10 -3.83571395e-10] [-2.63126847e-10 -4.37133676e-10 -3.83571395e-10] [ 2.63126847e-10 -4.37133676e-10 3.83571395e-10] [-1.88530223e-10 -4.03263082e-10 -7.61770326e-10] [ 1.88530223e-10 -4.03263082e-10 7.61770326e-10] [ 1.88530223e-10 4.03263082e-10 7.61770326e-10] [-1.88530223e-10 4.03263082e-10 -7.61770326e-10]] stress = [-4.50577284e-10 8.92764618e-10 -4.41376717e-10 -1.44067428e-29 4.61730525e-10 2.81913986e-29] energy per atom = -4.702479014171819 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_mP28_10_acehmno_2m2n2o, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.