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 12:35:11 -75.975182 2.7987 BFGS: 1 12:35:11 -76.361164 2.7160 BFGS: 2 12:35:11 -76.827783 2.6058 BFGS: 3 12:35:12 -77.274931 2.4882 BFGS: 4 12:35:12 -77.700944 2.3635 BFGS: 5 12:35:12 -78.104238 2.2327 BFGS: 6 12:35:12 -78.483341 2.0969 BFGS: 7 12:35:12 -78.836890 1.9573 BFGS: 8 12:35:12 -79.163602 1.8144 BFGS: 9 12:35:12 -79.462238 1.6686 BFGS: 10 12:35:12 -79.731586 1.5193 BFGS: 11 12:35:12 -79.970473 1.3656 BFGS: 12 12:35:12 -80.177880 1.2072 BFGS: 13 12:35:12 -80.353154 1.0440 BFGS: 14 12:35:12 -80.496257 0.8770 BFGS: 15 12:35:12 -80.607996 0.7076 BFGS: 16 12:35:12 -80.690231 0.5378 BFGS: 17 12:35:12 -80.746138 0.3715 BFGS: 18 12:35:12 -80.780927 0.3022 BFGS: 19 12:35:12 -80.802428 0.3067 BFGS: 20 12:35:12 -80.822175 0.2473 BFGS: 21 12:35:12 -80.846254 0.1605 BFGS: 22 12:35:12 -80.855636 0.1451 BFGS: 23 12:35:12 -80.859242 0.1296 BFGS: 24 12:35:12 -80.862095 0.1194 BFGS: 25 12:35:12 -80.866308 0.1192 BFGS: 26 12:35:12 -80.869350 0.0941 BFGS: 27 12:35:12 -80.871148 0.0863 BFGS: 28 12:35:12 -80.872599 0.0923 BFGS: 29 12:35:12 -80.874627 0.1098 BFGS: 30 12:35:12 -80.877000 0.1094 BFGS: 31 12:35:12 -80.878955 0.0866 BFGS: 32 12:35:12 -80.880200 0.0862 BFGS: 33 12:35:12 -80.881289 0.0694 BFGS: 34 12:35:12 -80.882664 0.0523 BFGS: 35 12:35:12 -80.883937 0.0466 BFGS: 36 12:35:12 -80.884690 0.0433 BFGS: 37 12:35:12 -80.885102 0.0402 BFGS: 38 12:35:12 -80.885465 0.0308 BFGS: 39 12:35:12 -80.885793 0.0259 BFGS: 40 12:35:12 -80.885994 0.0220 BFGS: 41 12:35:12 -80.886096 0.0217 BFGS: 42 12:35:12 -80.886181 0.0177 BFGS: 43 12:35:12 -80.886272 0.0154 BFGS: 44 12:35:12 -80.886341 0.0128 BFGS: 45 12:35:12 -80.886381 0.0123 BFGS: 46 12:35:12 -80.886415 0.0104 BFGS: 47 12:35:12 -80.886461 0.0113 BFGS: 48 12:35:12 -80.886510 0.0105 BFGS: 49 12:35:12 -80.886543 0.0085 BFGS: 50 12:35:12 -80.886562 0.0087 BFGS: 51 12:35:12 -80.886580 0.0102 BFGS: 52 12:35:12 -80.886608 0.0112 BFGS: 53 12:35:12 -80.886640 0.0100 BFGS: 54 12:35:12 -80.886664 0.0104 BFGS: 55 12:35:12 -80.886679 0.0098 BFGS: 56 12:35:12 -80.886693 0.0077 BFGS: 57 12:35:12 -80.886712 0.0066 BFGS: 58 12:35:12 -80.886733 0.0093 BFGS: 59 12:35:12 -80.886751 0.0119 BFGS: 60 12:35:12 -80.886767 0.0117 BFGS: 61 12:35:12 -80.886786 0.0089 BFGS: 62 12:35:12 -80.886807 0.0066 BFGS: 63 12:35:12 -80.886821 0.0051 BFGS: 64 12:35:12 -80.886828 0.0043 BFGS: 65 12:35:12 -80.886832 0.0051 BFGS: 66 12:35:12 -80.886838 0.0057 BFGS: 67 12:35:12 -80.886845 0.0051 BFGS: 68 12:35:12 -80.886850 0.0036 BFGS: 69 12:35:12 -80.886854 0.0035 BFGS: 70 12:35:12 -80.886857 0.0044 BFGS: 71 12:35:12 -80.886861 0.0049 BFGS: 72 12:35:12 -80.886866 0.0043 BFGS: 73 12:35:12 -80.886869 0.0031 BFGS: 74 12:35:12 -80.886871 0.0027 BFGS: 75 12:35:12 -80.886872 0.0020 BFGS: 76 12:35:12 -80.886873 0.0017 BFGS: 77 12:35:12 -80.886874 0.0014 BFGS: 78 12:35:12 -80.886875 0.0015 BFGS: 79 12:35:12 -80.886875 0.0018 BFGS: 80 12:35:12 -80.886876 0.0019 BFGS: 81 12:35:12 -80.886876 0.0016 BFGS: 82 12:35:12 -80.886877 0.0012 BFGS: 83 12:35:12 -80.886877 0.0011 BFGS: 84 12:35:12 -80.886878 0.0010 BFGS: 85 12:35:12 -80.886878 0.0009 BFGS: 86 12:35:12 -80.886878 0.0009 BFGS: 87 12:35:12 -80.886879 0.0009 BFGS: 88 12:35:12 -80.886879 0.0009 BFGS: 89 12:35:12 -80.886879 0.0011 BFGS: 90 12:35:12 -80.886879 0.0013 BFGS: 91 12:35:12 -80.886880 0.0013 BFGS: 92 12:35:12 -80.886880 0.0011 BFGS: 93 12:35:12 -80.886881 0.0011 BFGS: 94 12:35:12 -80.886881 0.0010 BFGS: 95 12:35:12 -80.886882 0.0009 BFGS: 96 12:35:12 -80.886882 0.0009 BFGS: 97 12:35:12 -80.886883 0.0009 BFGS: 98 12:35:12 -80.886883 0.0008 BFGS: 99 12:35:12 -80.886883 0.0007 BFGS: 100 12:35:12 -80.886883 0.0007 BFGS: 101 12:35:12 -80.886883 0.0005 BFGS: 102 12:35:12 -80.886883 0.0006 BFGS: 103 12:35:12 -80.886883 0.0005 BFGS: 104 12:35:12 -80.886883 0.0004 BFGS: 105 12:35:12 -80.886883 0.0003 BFGS: 106 12:35:12 -80.886883 0.0002 BFGS: 107 12:35:12 -80.886883 0.0002 BFGS: 108 12:35:12 -80.886883 0.0003 BFGS: 109 12:35:12 -80.886883 0.0002 BFGS: 110 12:35:12 -80.886883 0.0002 BFGS: 111 12:35:12 -80.886883 0.0002 BFGS: 112 12:35:12 -80.886883 0.0002 BFGS: 113 12:35:12 -80.886883 0.0002 BFGS: 114 12:35:12 -80.886883 0.0002 BFGS: 115 12:35:12 -80.886883 0.0001 BFGS: 116 12:35:12 -80.886883 0.0002 BFGS: 117 12:35:12 -80.886883 0.0002 BFGS: 118 12:35:12 -80.886883 0.0001 BFGS: 119 12:35:12 -80.886884 0.0001 BFGS: 120 12:35:12 -80.886884 0.0001 BFGS: 121 12:35:12 -80.886884 0.0001 BFGS: 122 12:35:12 -80.886884 0.0001 BFGS: 123 12:35:12 -80.886884 0.0001 BFGS: 124 12:35:12 -80.886884 0.0000 BFGS: 125 12:35:12 -80.886884 0.0000 BFGS: 126 12:35:12 -80.886884 0.0000 BFGS: 127 12:35:12 -80.886884 0.0000 BFGS: 128 12:35:12 -80.886884 0.0000 BFGS: 129 12:35:12 -80.886884 0.0000 BFGS: 130 12:35:12 -80.886884 0.0000 BFGS: 131 12:35:12 -80.886884 0.0000 BFGS: 132 12:35:12 -80.886884 0.0000 BFGS: 133 12:35:12 -80.886884 0.0000 BFGS: 134 12:35:12 -80.886884 0.0000 BFGS: 135 12:35:12 -80.886884 0.0000 BFGS: 136 12:35:12 -80.886884 0.0000 BFGS: 137 12:35:12 -80.886884 0.0000 BFGS: 138 12:35:12 -80.886884 0.0000 BFGS: 139 12:35:12 -80.886884 0.0000 BFGS: 140 12:35:12 -80.886884 0.0000 BFGS: 141 12:35:12 -80.886884 0.0000 BFGS: 142 12:35:12 -80.886884 0.0000 BFGS: 143 12:35:12 -80.886884 0.0000 BFGS: 144 12:35:12 -80.886884 0.0000 BFGS: 145 12:35:12 -80.886884 0.0000 BFGS: 146 12:35:12 -80.886884 0.0000 BFGS: 147 12:35:12 -80.886884 0.0000 BFGS: 148 12:35:12 -80.886884 0.0000 BFGS: 149 12:35:12 -80.886884 0.0000 BFGS: 150 12:35:12 -80.886884 0.0000 BFGS: 151 12:35:12 -80.886884 0.0000 BFGS: 152 12:35:12 -80.886884 0.0000 BFGS: 153 12:35:12 -80.886884 0.0000 BFGS: 154 12:35:12 -80.886884 0.0000 BFGS: 155 12:35:12 -80.886884 0.0000 BFGS: 156 12:35:12 -80.886884 0.0000 BFGS: 157 12:35:12 -80.886884 0.0000 BFGS: 158 12:35:12 -80.886884 0.0000 BFGS: 159 12:35:12 -80.886884 0.0000 BFGS: 160 12:35:12 -80.886884 0.0000 BFGS: 161 12:35:12 -80.886884 0.0000 BFGS: 162 12:35:12 -80.886884 0.0000 BFGS: 163 12:35:12 -80.886884 0.0000 BFGS: 164 12:35:12 -80.886884 0.0000 BFGS: 165 12:35:12 -80.886884 0.0000 BFGS: 166 12:35:12 -80.886884 0.0000 BFGS: 167 12:35:12 -80.886884 0.0000 BFGS: 168 12:35:12 -80.886884 0.0000 BFGS: 169 12:35:12 -80.886884 0.0000 BFGS: 170 12:35:12 -80.886884 0.0000 BFGS: 171 12:35:12 -80.886884 0.0000 BFGS: 172 12:35:12 -80.886884 0.0000 BFGS: 173 12:35:12 -80.886884 0.0000 BFGS: 174 12:35:12 -80.886884 0.0000 BFGS: 175 12:35:12 -80.886884 0.0000 BFGS: 176 12:35:12 -80.886884 0.0000 BFGS: 177 12:35:12 -80.886884 0.0000 BFGS: 178 12:35:12 -80.886884 0.0000 BFGS: 179 12:35:12 -80.886884 0.0000 BFGS: 180 12:35:12 -80.886884 0.0000 BFGS: 181 12:35:12 -80.886884 0.0000 BFGS: 182 12:35:12 -80.886884 0.0000 BFGS: 183 12:35:12 -80.886884 0.0000 BFGS: 184 12:35:12 -80.886884 0.0000 BFGS: 185 12:35:12 -80.886884 0.0000 BFGS: 186 12:35:12 -80.886884 0.0000 BFGS: 187 12:35:12 -80.886884 0.0000 BFGS: 188 12:35:12 -80.886884 0.0000 BFGS: 189 12:35:12 -80.886884 0.0000 BFGS: 190 12:35:12 -80.886884 0.0000 BFGS: 191 12:35:12 -80.886884 0.0000 BFGS: 192 12:35:12 -80.886884 0.0000 BFGS: 193 12:35:12 -80.886884 0.0000 BFGS: 194 12:35:12 -80.886884 0.0000 BFGS: 195 12:35:12 -80.886884 0.0000 BFGS: 196 12:35:12 -80.886884 0.0000 BFGS: 197 12:35:12 -80.886884 0.0000 BFGS: 198 12:35:12 -80.886884 0.0000 BFGS: 199 12:35:12 -80.886884 0.0000 BFGS: 200 12:35:12 -80.886884 0.0000 BFGS: 201 12:35:12 -80.886884 0.0000 BFGS: 202 12:35:12 -80.886884 0.0000 BFGS: 203 12:35:12 -80.886884 0.0000 BFGS: 204 12:35:12 -80.886884 0.0000 BFGS: 205 12:35:12 -80.886884 0.0000 BFGS: 206 12:35:12 -80.886884 0.0000 BFGS: 207 12:35:12 -80.886884 0.0000 BFGS: 208 12:35:12 -80.886884 0.0000 BFGS: 209 12:35:12 -80.886884 0.0000 BFGS: 210 12:35:12 -80.886884 0.0000 BFGS: 211 12:35:13 -80.886884 0.0000 BFGS: 212 12:35:13 -80.886884 0.0000 BFGS: 213 12:35:13 -80.886884 0.0000 BFGS: 214 12:35:13 -80.886884 0.0000 BFGS: 215 12:35:13 -80.886884 0.0000 BFGS: 216 12:35:13 -80.886884 0.0000 BFGS: 217 12:35:13 -80.886884 0.0000 BFGS: 218 12:35:13 -80.886884 0.0000 BFGS: 219 12:35:13 -80.886884 0.0000 BFGS: 220 12:35:13 -80.886884 0.0000 BFGS: 221 12:35:13 -80.886884 0.0000 BFGS: 222 12:35:13 -80.886884 0.0000 BFGS: 223 12:35:13 -80.886884 0.0000 BFGS: 224 12:35:13 -80.886884 0.0000 BFGS: 225 12:35:13 -80.886884 0.0000 BFGS: 226 12:35:13 -80.886884 0.0000 BFGS: 227 12:35:13 -80.886884 0.0000 BFGS: 228 12:35:13 -80.886884 0.0000 BFGS: 229 12:35:13 -80.886884 0.0000 BFGS: 230 12:35:13 -80.886884 0.0000 BFGS: 231 12:35:13 -80.886884 0.0000 BFGS: 232 12:35:13 -80.886884 0.0000 BFGS: 233 12:35:13 -80.886884 0.0000 BFGS: 234 12:35:13 -80.886884 0.0000 BFGS: 235 12:35:13 -80.886884 0.0000 BFGS: 236 12:35:13 -80.886884 0.0000 BFGS: 237 12:35:13 -80.886884 0.0000 BFGS: 238 12:35:13 -80.886884 0.0000 BFGS: 239 12:35:13 -80.886884 0.0000 BFGS: 240 12:35:13 -80.886884 0.0000 BFGS: 241 12:35:13 -80.886884 0.0000 BFGS: 242 12:35:13 -80.886884 0.0000 BFGS: 243 12:35:13 -80.886884 0.0000 BFGS: 244 12:35:13 -80.886884 0.0000 BFGS: 245 12:35:13 -80.886884 0.0000 BFGS: 246 12:35:13 -80.886884 0.0000 BFGS: 247 12:35:13 -80.886884 0.0000 BFGS: 248 12:35:13 -80.886884 0.0000 BFGS: 249 12:35:13 -80.886884 0.0000 BFGS: 250 12:35:13 -80.886884 0.0000 BFGS: 251 12:35:13 -80.886884 0.0000 BFGS: 252 12:35:13 -80.886884 0.0000 BFGS: 253 12:35:13 -80.886884 0.0000 BFGS: 254 12:35:13 -80.886884 0.0000 BFGS: 255 12:35:13 -80.886884 0.0000 BFGS: 256 12:35:13 -80.886884 0.0000 BFGS: 257 12:35:13 -80.886884 0.0000 BFGS: 258 12:35:13 -80.886884 0.0000 BFGS: 259 12:35:13 -80.886884 0.0000 BFGS: 260 12:35:13 -80.886884 0.0000 BFGS: 261 12:35:13 -80.886884 0.0000 BFGS: 262 12:35:13 -80.886884 0.0000 BFGS: 263 12:35:13 -80.886884 0.0000 BFGS: 264 12:35:13 -80.886884 0.0000 BFGS: 265 12:35:13 -80.886884 0.0000 BFGS: 266 12:35:13 -80.886884 0.0000 BFGS: 267 12:35:13 -80.886884 0.0000 BFGS: 268 12:35:13 -80.886884 0.0000 BFGS: 269 12:35:13 -80.886884 0.0000 BFGS: 270 12:35:13 -80.886884 0.0000 BFGS: 271 12:35:13 -80.886884 0.0000 BFGS: 272 12:35:13 -80.886884 0.0000 BFGS: 273 12:35:13 -80.886884 0.0000 BFGS: 274 12:35:13 -80.886884 0.0000 BFGS: 275 12:35:13 -80.886884 0.0000 BFGS: 276 12:35:13 -80.886884 0.0000 BFGS: 277 12:35:13 -80.886884 0.0000 BFGS: 278 12:35:13 -80.886884 0.0000 BFGS: 279 12:35:13 -80.886884 0.0000 BFGS: 280 12:35:13 -80.886884 0.0000 BFGS: 281 12:35:13 -80.886884 0.0000 BFGS: 282 12:35:13 -80.886884 0.0000 BFGS: 283 12:35:13 -80.886884 0.0000 BFGS: 284 12:35:13 -80.886884 0.0000 BFGS: 285 12:35:13 -80.886884 0.0000 BFGS: 286 12:35:13 -80.886884 0.0000 BFGS: 287 12:35:13 -80.886884 0.0000 BFGS: 288 12:35:13 -80.886884 0.0000 BFGS: 289 12:35:13 -80.886884 0.0000 BFGS: 290 12:35:13 -80.886884 0.0000 BFGS: 291 12:35:13 -80.886884 0.0000 BFGS: 292 12:35:13 -80.886884 0.0000 BFGS: 293 12:35:13 -80.886884 0.0000 BFGS: 294 12:35:13 -80.886884 0.0000 BFGS: 295 12:35:13 -80.886884 0.0000 BFGS: 296 12:35:13 -80.886884 0.0000 BFGS: 297 12:35:13 -80.886884 0.0000 BFGS: 298 12:35:13 -80.886884 0.0000 BFGS: 299 12:35:13 -80.886884 0.0000 BFGS: 300 12:35:13 -80.886884 0.0000 BFGS: 301 12:35:13 -80.886884 0.0000 BFGS: 302 12:35:13 -80.886884 0.0000 BFGS: 303 12:35:13 -80.886884 0.0000 BFGS: 304 12:35:13 -80.886884 0.0000 BFGS: 305 12:35:13 -80.886884 0.0000 BFGS: 306 12:35:13 -80.886884 0.0000 BFGS: 307 12:35:13 -80.886884 0.0000 BFGS: 308 12:35:13 -80.886884 0.0000 BFGS: 309 12:35:13 -80.886884 0.0000 BFGS: 310 12:35:13 -80.886884 0.0000 BFGS: 311 12:35:13 -80.886884 0.0000 BFGS: 312 12:35:13 -80.886884 0.0000 BFGS: 313 12:35:13 -80.886884 0.0000 BFGS: 314 12:35:13 -80.886884 0.0000 BFGS: 315 12:35:13 -80.886884 0.0000 BFGS: 316 12:35:13 -80.886884 0.0000 BFGS: 317 12:35:13 -80.886884 0.0000 BFGS: 318 12:35:13 -80.886884 0.0000 BFGS: 319 12:35:13 -80.886884 0.0000 BFGS: 320 12:35:13 -80.886884 0.0000 BFGS: 321 12:35:13 -80.886884 0.0000 BFGS: 322 12:35:13 -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