element(s): ['Al', 'Mn'] AFLOW prototype label: A11B4_aP15_2_a5i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4016', '1.7044024', '0.98781842', '87.5225', '100.6862', '106.1859', '0.53562839', '0.12551492', '0.86324868', '0.91345203', '0.12582043', '0.45655129', '0.33917805', '0.37231088', '0.60902482', '0.69900154', '0.38383554', '0.13515677', '0.15637093', '0.31758912', '0.078593284', '0.41184696', '0.12902671', '0.35824684', '0.84765604', '0.38917824', '0.65819017'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.53562839 0.12551492 0.86324868] [0.91345203 0.12582043 0.45655129] [0.33917805 0.37231088 0.60902482] [0.69900154 0.38383554 0.13515677] [0.15637093 0.31758912 0.07859328] [0.41184696 0.12902671 0.35824684] [0.84765604 0.38917824 0.65819017]] spacegroup = 2 cell = [[5.4016, 0, 0], [-2.5663558595375, 8.841575643075, 0], [-0.98941708648818, -0.04701746353723, 5.2430530063206]] ========================================= Step Time Energy fmax BFGS: 0 14:45:43 -75.975182 2.7987 BFGS: 1 14:45:43 -76.361164 2.7160 BFGS: 2 14:45:43 -76.827783 2.6058 BFGS: 3 14:45:43 -77.274931 2.4882 BFGS: 4 14:45:43 -77.700944 2.3635 BFGS: 5 14:45:43 -78.104238 2.2327 BFGS: 6 14:45:43 -78.483341 2.0969 BFGS: 7 14:45:43 -78.836890 1.9573 BFGS: 8 14:45:43 -79.163602 1.8144 BFGS: 9 14:45:43 -79.462238 1.6686 BFGS: 10 14:45:43 -79.731586 1.5193 BFGS: 11 14:45:43 -79.970473 1.3656 BFGS: 12 14:45:43 -80.177880 1.2072 BFGS: 13 14:45:43 -80.353154 1.0440 BFGS: 14 14:45:43 -80.496257 0.8770 BFGS: 15 14:45:43 -80.607996 0.7076 BFGS: 16 14:45:43 -80.690231 0.5378 BFGS: 17 14:45:43 -80.746138 0.3715 BFGS: 18 14:45:43 -80.780927 0.3022 BFGS: 19 14:45:43 -80.802428 0.3067 BFGS: 20 14:45:43 -80.822175 0.2473 BFGS: 21 14:45:43 -80.846254 0.1605 BFGS: 22 14:45:43 -80.855636 0.1451 BFGS: 23 14:45:43 -80.859242 0.1296 BFGS: 24 14:45:43 -80.862095 0.1194 BFGS: 25 14:45:43 -80.866308 0.1192 BFGS: 26 14:45:43 -80.869350 0.0941 BFGS: 27 14:45:43 -80.871148 0.0863 BFGS: 28 14:45:43 -80.872599 0.0923 BFGS: 29 14:45:43 -80.874627 0.1098 BFGS: 30 14:45:43 -80.877000 0.1094 BFGS: 31 14:45:43 -80.878955 0.0866 BFGS: 32 14:45:43 -80.880200 0.0862 BFGS: 33 14:45:43 -80.881289 0.0694 BFGS: 34 14:45:43 -80.882664 0.0523 BFGS: 35 14:45:43 -80.883937 0.0466 BFGS: 36 14:45:43 -80.884690 0.0433 BFGS: 37 14:45:43 -80.885102 0.0402 BFGS: 38 14:45:43 -80.885465 0.0308 BFGS: 39 14:45:44 -80.885793 0.0259 BFGS: 40 14:45:44 -80.885994 0.0220 BFGS: 41 14:45:44 -80.886096 0.0217 BFGS: 42 14:45:44 -80.886181 0.0177 BFGS: 43 14:45:44 -80.886272 0.0154 BFGS: 44 14:45:44 -80.886341 0.0128 BFGS: 45 14:45:44 -80.886381 0.0123 BFGS: 46 14:45:44 -80.886415 0.0104 BFGS: 47 14:45:44 -80.886461 0.0113 BFGS: 48 14:45:44 -80.886510 0.0105 BFGS: 49 14:45:44 -80.886543 0.0085 BFGS: 50 14:45:44 -80.886562 0.0087 BFGS: 51 14:45:44 -80.886580 0.0102 BFGS: 52 14:45:44 -80.886608 0.0112 BFGS: 53 14:45:44 -80.886640 0.0100 BFGS: 54 14:45:44 -80.886664 0.0104 BFGS: 55 14:45:44 -80.886679 0.0098 BFGS: 56 14:45:44 -80.886693 0.0077 BFGS: 57 14:45:44 -80.886712 0.0066 BFGS: 58 14:45:44 -80.886733 0.0093 BFGS: 59 14:45:44 -80.886751 0.0119 BFGS: 60 14:45:44 -80.886767 0.0117 BFGS: 61 14:45:44 -80.886786 0.0089 BFGS: 62 14:45:44 -80.886807 0.0066 BFGS: 63 14:45:44 -80.886821 0.0051 BFGS: 64 14:45:44 -80.886828 0.0043 BFGS: 65 14:45:44 -80.886832 0.0051 BFGS: 66 14:45:44 -80.886838 0.0057 BFGS: 67 14:45:44 -80.886845 0.0051 BFGS: 68 14:45:44 -80.886850 0.0036 BFGS: 69 14:45:44 -80.886854 0.0035 BFGS: 70 14:45:44 -80.886857 0.0044 BFGS: 71 14:45:44 -80.886861 0.0049 BFGS: 72 14:45:44 -80.886866 0.0043 BFGS: 73 14:45:44 -80.886869 0.0031 BFGS: 74 14:45:44 -80.886871 0.0027 BFGS: 75 14:45:44 -80.886872 0.0020 BFGS: 76 14:45:44 -80.886873 0.0017 BFGS: 77 14:45:44 -80.886874 0.0014 BFGS: 78 14:45:44 -80.886875 0.0015 BFGS: 79 14:45:44 -80.886875 0.0018 BFGS: 80 14:45:44 -80.886876 0.0019 BFGS: 81 14:45:44 -80.886876 0.0016 BFGS: 82 14:45:44 -80.886877 0.0012 BFGS: 83 14:45:44 -80.886877 0.0011 BFGS: 84 14:45:44 -80.886878 0.0010 BFGS: 85 14:45:44 -80.886878 0.0009 BFGS: 86 14:45:44 -80.886878 0.0009 BFGS: 87 14:45:44 -80.886879 0.0009 BFGS: 88 14:45:44 -80.886879 0.0009 BFGS: 89 14:45:44 -80.886879 0.0011 BFGS: 90 14:45:44 -80.886879 0.0013 BFGS: 91 14:45:44 -80.886880 0.0013 BFGS: 92 14:45:44 -80.886880 0.0011 BFGS: 93 14:45:44 -80.886881 0.0011 BFGS: 94 14:45:44 -80.886881 0.0010 BFGS: 95 14:45:44 -80.886882 0.0009 BFGS: 96 14:45:44 -80.886882 0.0009 BFGS: 97 14:45:44 -80.886883 0.0009 BFGS: 98 14:45:44 -80.886883 0.0008 BFGS: 99 14:45:44 -80.886883 0.0007 BFGS: 100 14:45:44 -80.886883 0.0007 BFGS: 101 14:45:44 -80.886883 0.0005 BFGS: 102 14:45:44 -80.886883 0.0006 BFGS: 103 14:45:44 -80.886883 0.0005 BFGS: 104 14:45:44 -80.886883 0.0004 BFGS: 105 14:45:44 -80.886883 0.0003 BFGS: 106 14:45:44 -80.886883 0.0002 BFGS: 107 14:45:44 -80.886883 0.0002 BFGS: 108 14:45:44 -80.886883 0.0003 BFGS: 109 14:45:45 -80.886883 0.0002 BFGS: 110 14:45:45 -80.886883 0.0002 BFGS: 111 14:45:45 -80.886883 0.0002 BFGS: 112 14:45:45 -80.886883 0.0002 BFGS: 113 14:45:45 -80.886883 0.0002 BFGS: 114 14:45:45 -80.886883 0.0002 BFGS: 115 14:45:45 -80.886883 0.0001 BFGS: 116 14:45:45 -80.886883 0.0002 BFGS: 117 14:45:45 -80.886883 0.0002 BFGS: 118 14:45:45 -80.886883 0.0001 BFGS: 119 14:45:45 -80.886884 0.0001 BFGS: 120 14:45:45 -80.886884 0.0001 BFGS: 121 14:45:45 -80.886884 0.0001 BFGS: 122 14:45:45 -80.886884 0.0001 BFGS: 123 14:45:45 -80.886884 0.0001 BFGS: 124 14:45:45 -80.886884 0.0000 BFGS: 125 14:45:45 -80.886884 0.0000 BFGS: 126 14:45:45 -80.886884 0.0000 BFGS: 127 14:45:45 -80.886884 0.0000 BFGS: 128 14:45:45 -80.886884 0.0000 BFGS: 129 14:45:45 -80.886884 0.0000 BFGS: 130 14:45:45 -80.886884 0.0000 BFGS: 131 14:45:45 -80.886884 0.0000 BFGS: 132 14:45:45 -80.886884 0.0000 BFGS: 133 14:45:45 -80.886884 0.0000 BFGS: 134 14:45:45 -80.886884 0.0000 BFGS: 135 14:45:45 -80.886884 0.0000 BFGS: 136 14:45:45 -80.886884 0.0000 BFGS: 137 14:45:45 -80.886884 0.0000 BFGS: 138 14:45:45 -80.886884 0.0000 BFGS: 139 14:45:45 -80.886884 0.0000 BFGS: 140 14:45:45 -80.886884 0.0000 BFGS: 141 14:45:45 -80.886884 0.0000 BFGS: 142 14:45:45 -80.886884 0.0000 BFGS: 143 14:45:45 -80.886884 0.0000 BFGS: 144 14:45:45 -80.886884 0.0000 BFGS: 145 14:45:45 -80.886884 0.0000 BFGS: 146 14:45:45 -80.886884 0.0000 BFGS: 147 14:45:45 -80.886884 0.0000 BFGS: 148 14:45:45 -80.886884 0.0000 BFGS: 149 14:45:45 -80.886884 0.0000 BFGS: 150 14:45:45 -80.886884 0.0000 BFGS: 151 14:45:45 -80.886884 0.0000 BFGS: 152 14:45:45 -80.886884 0.0000 BFGS: 153 14:45:45 -80.886884 0.0000 BFGS: 154 14:45:45 -80.886884 0.0000 BFGS: 155 14:45:45 -80.886884 0.0000 BFGS: 156 14:45:45 -80.886884 0.0000 BFGS: 157 14:45:45 -80.886884 0.0000 BFGS: 158 14:45:45 -80.886884 0.0000 BFGS: 159 14:45:45 -80.886884 0.0000 BFGS: 160 14:45:45 -80.886884 0.0000 BFGS: 161 14:45:45 -80.886884 0.0000 BFGS: 162 14:45:45 -80.886884 0.0000 BFGS: 163 14:45:45 -80.886884 0.0000 BFGS: 164 14:45:45 -80.886884 0.0000 BFGS: 165 14:45:45 -80.886884 0.0000 BFGS: 166 14:45:45 -80.886884 0.0000 BFGS: 167 14:45:45 -80.886884 0.0000 BFGS: 168 14:45:45 -80.886884 0.0000 BFGS: 169 14:45:45 -80.886884 0.0000 BFGS: 170 14:45:45 -80.886884 0.0000 BFGS: 171 14:45:45 -80.886884 0.0000 BFGS: 172 14:45:45 -80.886884 0.0000 BFGS: 173 14:45:45 -80.886884 0.0000 BFGS: 174 14:45:45 -80.886884 0.0000 BFGS: 175 14:45:45 -80.886884 0.0000 BFGS: 176 14:45:45 -80.886884 0.0000 BFGS: 177 14:45:45 -80.886884 0.0000 BFGS: 178 14:45:45 -80.886884 0.0000 BFGS: 179 14:45:45 -80.886884 0.0000 BFGS: 180 14:45:45 -80.886884 0.0000 BFGS: 181 14:45:45 -80.886884 0.0000 BFGS: 182 14:45:45 -80.886884 0.0000 BFGS: 183 14:45:45 -80.886884 0.0000 BFGS: 184 14:45:45 -80.886884 0.0000 BFGS: 185 14:45:45 -80.886884 0.0000 BFGS: 186 14:45:45 -80.886884 0.0000 BFGS: 187 14:45:45 -80.886884 0.0000 BFGS: 188 14:45:45 -80.886884 0.0000 BFGS: 189 14:45:45 -80.886884 0.0000 BFGS: 190 14:45:45 -80.886884 0.0000 BFGS: 191 14:45:45 -80.886884 0.0000 BFGS: 192 14:45:45 -80.886884 0.0000 BFGS: 193 14:45:45 -80.886884 0.0000 BFGS: 194 14:45:45 -80.886884 0.0000 BFGS: 195 14:45:45 -80.886884 0.0000 BFGS: 196 14:45:45 -80.886884 0.0000 BFGS: 197 14:45:45 -80.886884 0.0000 BFGS: 198 14:45:45 -80.886884 0.0000 BFGS: 199 14:45:45 -80.886884 0.0000 BFGS: 200 14:45:45 -80.886884 0.0000 BFGS: 201 14:45:45 -80.886884 0.0000 BFGS: 202 14:45:45 -80.886884 0.0000 BFGS: 203 14:45:45 -80.886884 0.0000 BFGS: 204 14:45:45 -80.886884 0.0000 BFGS: 205 14:45:45 -80.886884 0.0000 BFGS: 206 14:45:45 -80.886884 0.0000 BFGS: 207 14:45:45 -80.886884 0.0000 BFGS: 208 14:45:45 -80.886884 0.0000 BFGS: 209 14:45:45 -80.886884 0.0000 BFGS: 210 14:45:45 -80.886884 0.0000 BFGS: 211 14:45:45 -80.886884 0.0000 BFGS: 212 14:45:45 -80.886884 0.0000 BFGS: 213 14:45:46 -80.886884 0.0000 BFGS: 214 14:45:46 -80.886884 0.0000 BFGS: 215 14:45:46 -80.886884 0.0000 BFGS: 216 14:45:46 -80.886884 0.0000 BFGS: 217 14:45:46 -80.886884 0.0000 BFGS: 218 14:45:46 -80.886884 0.0000 BFGS: 219 14:45:46 -80.886884 0.0000 BFGS: 220 14:45:46 -80.886884 0.0000 BFGS: 221 14:45:46 -80.886884 0.0000 BFGS: 222 14:45:46 -80.886884 0.0000 BFGS: 223 14:45:46 -80.886884 0.0000 BFGS: 224 14:45:46 -80.886884 0.0000 BFGS: 225 14:45:46 -80.886884 0.0000 BFGS: 226 14:45:46 -80.886884 0.0000 BFGS: 227 14:45:46 -80.886884 0.0000 BFGS: 228 14:45:46 -80.886884 0.0000 BFGS: 229 14:45:46 -80.886884 0.0000 BFGS: 230 14:45:46 -80.886884 0.0000 BFGS: 231 14:45:46 -80.886884 0.0000 BFGS: 232 14:45:46 -80.886884 0.0000 BFGS: 233 14:45:46 -80.886884 0.0000 BFGS: 234 14:45:46 -80.886884 0.0000 BFGS: 235 14:45:46 -80.886884 0.0000 BFGS: 236 14:45:46 -80.886884 0.0000 BFGS: 237 14:45:46 -80.886884 0.0000 BFGS: 238 14:45:46 -80.886884 0.0000 BFGS: 239 14:45:46 -80.886884 0.0000 BFGS: 240 14:45:46 -80.886884 0.0000 BFGS: 241 14:45:46 -80.886884 0.0000 BFGS: 242 14:45:46 -80.886884 0.0000 BFGS: 243 14:45:46 -80.886884 0.0000 BFGS: 244 14:45:46 -80.886884 0.0000 BFGS: 245 14:45:46 -80.886884 0.0000 BFGS: 246 14:45:46 -80.886884 0.0000 BFGS: 247 14:45:46 -80.886884 0.0000 BFGS: 248 14:45:46 -80.886884 0.0000 BFGS: 249 14:45:46 -80.886884 0.0000 BFGS: 250 14:45:46 -80.886884 0.0000 BFGS: 251 14:45:46 -80.886884 0.0000 BFGS: 252 14:45:46 -80.886884 0.0000 BFGS: 253 14:45:46 -80.886884 0.0000 BFGS: 254 14:45:46 -80.886884 0.0000 BFGS: 255 14:45:46 -80.886884 0.0000 BFGS: 256 14:45:46 -80.886884 0.0000 BFGS: 257 14:45:46 -80.886884 0.0000 BFGS: 258 14:45:46 -80.886884 0.0000 BFGS: 259 14:45:46 -80.886884 0.0000 BFGS: 260 14:45:46 -80.886884 0.0000 BFGS: 261 14:45:46 -80.886884 0.0000 BFGS: 262 14:45:46 -80.886884 0.0000 BFGS: 263 14:45:46 -80.886884 0.0000 BFGS: 264 14:45:46 -80.886884 0.0000 BFGS: 265 14:45:46 -80.886884 0.0000 BFGS: 266 14:45:46 -80.886884 0.0000 BFGS: 267 14:45:46 -80.886884 0.0000 BFGS: 268 14:45:46 -80.886884 0.0000 BFGS: 269 14:45:46 -80.886884 0.0000 BFGS: 270 14:45:46 -80.886884 0.0000 BFGS: 271 14:45:46 -80.886884 0.0000 BFGS: 272 14:45:46 -80.886884 0.0000 BFGS: 273 14:45:46 -80.886884 0.0000 BFGS: 274 14:45:46 -80.886884 0.0000 BFGS: 275 14:45:46 -80.886884 0.0000 BFGS: 276 14:45:46 -80.886884 0.0000 BFGS: 277 14:45:46 -80.886884 0.0000 BFGS: 278 14:45:46 -80.886884 0.0000 BFGS: 279 14:45:46 -80.886884 0.0000 BFGS: 280 14:45:46 -80.886884 0.0000 BFGS: 281 14:45:46 -80.886884 0.0000 BFGS: 282 14:45:46 -80.886884 0.0000 BFGS: 283 14:45:46 -80.886884 0.0000 BFGS: 284 14:45:46 -80.886884 0.0000 BFGS: 285 14:45:46 -80.886884 0.0000 BFGS: 286 14:45:46 -80.886884 0.0000 BFGS: 287 14:45:46 -80.886884 0.0000 BFGS: 288 14:45:46 -80.886884 0.0000 BFGS: 289 14:45:46 -80.886884 0.0000 BFGS: 290 14:45:46 -80.886884 0.0000 BFGS: 291 14:45:46 -80.886884 0.0000 BFGS: 292 14:45:46 -80.886884 0.0000 BFGS: 293 14:45:46 -80.886884 0.0000 BFGS: 294 14:45:46 -80.886884 0.0000 BFGS: 295 14:45:46 -80.886884 0.0000 BFGS: 296 14:45:46 -80.886884 0.0000 BFGS: 297 14:45:46 -80.886884 0.0000 BFGS: 298 14:45:46 -80.886884 0.0000 BFGS: 299 14:45:46 -80.886884 0.0000 BFGS: 300 14:45:46 -80.886884 0.0000 BFGS: 301 14:45:46 -80.886884 0.0000 BFGS: 302 14:45:46 -80.886884 0.0000 BFGS: 303 14:45:46 -80.886884 0.0000 BFGS: 304 14:45:46 -80.886884 0.0000 BFGS: 305 14:45:46 -80.886884 0.0000 BFGS: 306 14:45:46 -80.886884 0.0000 BFGS: 307 14:45:46 -80.886884 0.0000 BFGS: 308 14:45:46 -80.886884 0.0000 BFGS: 309 14:45:46 -80.886884 0.0000 BFGS: 310 14:45:46 -80.886884 0.0000 BFGS: 311 14:45:46 -80.886884 0.0000 BFGS: 312 14:45:46 -80.886884 0.0000 BFGS: 313 14:45:46 -80.886884 0.0000 BFGS: 314 14:45:46 -80.886884 0.0000 BFGS: 315 14:45:46 -80.886884 0.0000 BFGS: 316 14:45:46 -80.886884 0.0000 BFGS: 317 14:45:46 -80.886884 0.0000 BFGS: 318 14:45:46 -80.886884 0.0000 BFGS: 319 14:45:46 -80.886884 0.0000 BFGS: 320 14:45:47 -80.886884 0.0000 BFGS: 321 14:45:47 -80.886884 0.0000 BFGS: 322 14:45:47 -80.886884 0.0000 Minimization converged after 322 steps. Maximum force component: 3.627886801735312e-09 eV/Angstrom Maximum stress component: 6.408009965629661e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0. 0. 0. ] [0.54838461 0.12670934 0.83616485] [0.45161539 0.87329066 0.16383515] [0.8830826 0.11901097 0.46383249] [0.1169174 0.88098903 0.53616751] [0.34391942 0.36725824 0.58694635] [0.65608058 0.63274176 0.41305365] [0.72113319 0.38776224 0.14845319] [0.27886681 0.61223776 0.85154681] [0.15751445 0.31626841 0.05642217] [0.84248555 0.68373159 0.94357783] [0.39932591 0.13846401 0.33879658] [0.60067409 0.86153599 0.66120342] [0.85688693 0.38783263 0.64666375] [0.14311307 0.61216737 0.35333625]] cellpar = Cell([[5.03819865046363, -0.07907726837228066, 0.01668353588992316], [-2.523189282583432, 8.431840914420004, -0.04193808533696545], [-0.9057297212866616, -0.05072422861899406, 4.9065165706472085]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.50082939e-09 9.68240731e-10 -1.62357584e-09] [ 2.50082939e-09 -9.68240731e-10 1.62357584e-09] [ 4.44691419e-10 9.54108085e-10 -2.20826881e-09] [-4.44691419e-10 -9.54108085e-10 2.20826881e-09] [ 1.58315747e-09 -7.14844948e-10 1.62097153e-09] [-1.58315747e-09 7.14844948e-10 -1.62097153e-09] [-3.62788680e-09 2.06894671e-09 2.00095648e-09] [ 3.62788680e-09 -2.06894671e-09 -2.00095648e-09] [-2.84375733e-09 9.51706296e-10 1.50797436e-09] [ 2.84375733e-09 -9.51706296e-10 -1.50797436e-09] [-1.04591765e-09 -6.31150120e-10 -2.49247846e-09] [ 1.04591765e-09 6.31150120e-10 2.49247846e-09] [-5.77708089e-11 1.06673823e-09 -7.05314097e-11] [ 5.77708089e-11 -1.06673823e-09 7.05314097e-11]] stress = [ 6.40800997e-10 -1.29405394e-11 -4.75720788e-10 8.84583521e-11 1.48805841e-10 2.38007370e-11] energy per atom = -5.392458900983637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0