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 11:07:19 -75.975182 2.798672 BFGS: 1 11:07:19 -76.361164 2.715994 BFGS: 2 11:07:19 -76.827783 2.605789 BFGS: 3 11:07:19 -77.274931 2.488163 BFGS: 4 11:07:19 -77.700944 2.363488 BFGS: 5 11:07:19 -78.104238 2.232693 BFGS: 6 11:07:19 -78.483341 2.096940 BFGS: 7 11:07:19 -78.836890 1.957284 BFGS: 8 11:07:19 -79.163602 1.814445 BFGS: 9 11:07:19 -79.462238 1.668581 BFGS: 10 11:07:19 -79.731586 1.519256 BFGS: 11 11:07:19 -79.970473 1.365639 BFGS: 12 11:07:19 -80.177880 1.207175 BFGS: 13 11:07:19 -80.353154 1.044013 BFGS: 14 11:07:19 -80.496257 0.877000 BFGS: 15 11:07:19 -80.607996 0.707556 BFGS: 16 11:07:19 -80.690231 0.537750 BFGS: 17 11:07:19 -80.746138 0.371467 BFGS: 18 11:07:19 -80.780927 0.302185 BFGS: 19 11:07:19 -80.802428 0.306694 BFGS: 20 11:07:19 -80.822175 0.247325 BFGS: 21 11:07:19 -80.846254 0.160513 BFGS: 22 11:07:19 -80.855636 0.145128 BFGS: 23 11:07:19 -80.859242 0.129578 BFGS: 24 11:07:19 -80.862095 0.119411 BFGS: 25 11:07:19 -80.866308 0.119222 BFGS: 26 11:07:19 -80.869350 0.094124 BFGS: 27 11:07:19 -80.871148 0.086312 BFGS: 28 11:07:19 -80.872599 0.092281 BFGS: 29 11:07:19 -80.874627 0.109782 BFGS: 30 11:07:19 -80.877000 0.109444 BFGS: 31 11:07:19 -80.878955 0.086562 BFGS: 32 11:07:19 -80.880200 0.086163 BFGS: 33 11:07:19 -80.881289 0.069428 BFGS: 34 11:07:19 -80.882664 0.052308 BFGS: 35 11:07:19 -80.883937 0.046605 BFGS: 36 11:07:19 -80.884690 0.043330 BFGS: 37 11:07:19 -80.885102 0.040165 BFGS: 38 11:07:19 -80.885465 0.030787 BFGS: 39 11:07:19 -80.885793 0.025913 BFGS: 40 11:07:19 -80.885994 0.021957 BFGS: 41 11:07:19 -80.886096 0.021665 BFGS: 42 11:07:19 -80.886181 0.017692 BFGS: 43 11:07:19 -80.886272 0.015352 BFGS: 44 11:07:19 -80.886341 0.012837 BFGS: 45 11:07:20 -80.886381 0.012265 BFGS: 46 11:07:20 -80.886415 0.010440 BFGS: 47 11:07:20 -80.886461 0.011313 BFGS: 48 11:07:20 -80.886510 0.010542 BFGS: 49 11:07:20 -80.886543 0.008523 BFGS: 50 11:07:20 -80.886562 0.008744 BFGS: 51 11:07:20 -80.886580 0.010201 BFGS: 52 11:07:20 -80.886608 0.011169 BFGS: 53 11:07:20 -80.886640 0.010045 BFGS: 54 11:07:20 -80.886664 0.010416 BFGS: 55 11:07:20 -80.886679 0.009767 BFGS: 56 11:07:20 -80.886693 0.007703 BFGS: 57 11:07:20 -80.886712 0.006620 BFGS: 58 11:07:20 -80.886733 0.009307 BFGS: 59 11:07:20 -80.886751 0.011890 BFGS: 60 11:07:20 -80.886767 0.011685 BFGS: 61 11:07:20 -80.886786 0.008941 BFGS: 62 11:07:20 -80.886807 0.006637 BFGS: 63 11:07:20 -80.886821 0.005145 BFGS: 64 11:07:20 -80.886828 0.004279 BFGS: 65 11:07:20 -80.886832 0.005134 BFGS: 66 11:07:20 -80.886838 0.005707 BFGS: 67 11:07:20 -80.886845 0.005124 BFGS: 68 11:07:20 -80.886850 0.003584 BFGS: 69 11:07:20 -80.886854 0.003483 BFGS: 70 11:07:20 -80.886857 0.004377 BFGS: 71 11:07:20 -80.886861 0.004881 BFGS: 72 11:07:20 -80.886866 0.004250 BFGS: 73 11:07:20 -80.886869 0.003138 BFGS: 74 11:07:20 -80.886871 0.002689 BFGS: 75 11:07:20 -80.886872 0.002000 BFGS: 76 11:07:20 -80.886873 0.001702 BFGS: 77 11:07:20 -80.886874 0.001402 BFGS: 78 11:07:20 -80.886875 0.001526 BFGS: 79 11:07:20 -80.886875 0.001775 BFGS: 80 11:07:20 -80.886876 0.001861 BFGS: 81 11:07:20 -80.886876 0.001595 BFGS: 82 11:07:20 -80.886877 0.001189 BFGS: 83 11:07:20 -80.886877 0.001131 BFGS: 84 11:07:20 -80.886878 0.000954 BFGS: 85 11:07:20 -80.886878 0.000926 BFGS: 86 11:07:20 -80.886878 0.000852 BFGS: 87 11:07:20 -80.886879 0.000948 BFGS: 88 11:07:20 -80.886879 0.000917 BFGS: 89 11:07:20 -80.886879 0.001069 BFGS: 90 11:07:20 -80.886879 0.001258 BFGS: 91 11:07:20 -80.886880 0.001285 BFGS: 92 11:07:20 -80.886880 0.001120 BFGS: 93 11:07:20 -80.886881 0.001108 BFGS: 94 11:07:20 -80.886881 0.000952 BFGS: 95 11:07:20 -80.886882 0.000896 BFGS: 96 11:07:20 -80.886882 0.000898 BFGS: 97 11:07:20 -80.886883 0.000947 BFGS: 98 11:07:20 -80.886883 0.000846 BFGS: 99 11:07:20 -80.886883 0.000733 BFGS: 100 11:07:20 -80.886883 0.000657 BFGS: 101 11:07:20 -80.886883 0.000485 BFGS: 102 11:07:20 -80.886883 0.000561 BFGS: 103 11:07:20 -80.886883 0.000526 BFGS: 104 11:07:20 -80.886883 0.000417 BFGS: 105 11:07:20 -80.886883 0.000282 BFGS: 106 11:07:20 -80.886883 0.000242 BFGS: 107 11:07:20 -80.886883 0.000233 BFGS: 108 11:07:20 -80.886883 0.000253 BFGS: 109 11:07:20 -80.886883 0.000248 BFGS: 110 11:07:20 -80.886883 0.000242 BFGS: 111 11:07:20 -80.886883 0.000240 BFGS: 112 11:07:20 -80.886883 0.000231 BFGS: 113 11:07:20 -80.886883 0.000205 BFGS: 114 11:07:20 -80.886883 0.000197 BFGS: 115 11:07:20 -80.886883 0.000137 BFGS: 116 11:07:20 -80.886883 0.000154 BFGS: 117 11:07:20 -80.886883 0.000158 BFGS: 118 11:07:20 -80.886883 0.000142 BFGS: 119 11:07:20 -80.886884 0.000106 BFGS: 120 11:07:20 -80.886884 0.000105 BFGS: 121 11:07:20 -80.886884 0.000104 BFGS: 122 11:07:20 -80.886884 0.000074 BFGS: 123 11:07:20 -80.886884 0.000055 BFGS: 124 11:07:20 -80.886884 0.000033 BFGS: 125 11:07:20 -80.886884 0.000026 BFGS: 126 11:07:20 -80.886884 0.000027 BFGS: 127 11:07:20 -80.886884 0.000021 BFGS: 128 11:07:20 -80.886884 0.000013 BFGS: 129 11:07:20 -80.886884 0.000008 BFGS: 130 11:07:20 -80.886884 0.000005 BFGS: 131 11:07:20 -80.886884 0.000004 BFGS: 132 11:07:20 -80.886884 0.000003 BFGS: 133 11:07:20 -80.886884 0.000003 BFGS: 134 11:07:20 -80.886884 0.000002 BFGS: 135 11:07:20 -80.886884 0.000002 BFGS: 136 11:07:20 -80.886884 0.000002 BFGS: 137 11:07:20 -80.886884 0.000002 BFGS: 138 11:07:20 -80.886884 0.000002 BFGS: 139 11:07:20 -80.886884 0.000002 BFGS: 140 11:07:20 -80.886884 0.000002 BFGS: 141 11:07:20 -80.886884 0.000002 BFGS: 142 11:07:20 -80.886884 0.000001 BFGS: 143 11:07:20 -80.886884 0.000001 BFGS: 144 11:07:20 -80.886884 0.000001 BFGS: 145 11:07:20 -80.886884 0.000001 BFGS: 146 11:07:20 -80.886884 0.000001 BFGS: 147 11:07:20 -80.886884 0.000001 BFGS: 148 11:07:20 -80.886884 0.000001 BFGS: 149 11:07:20 -80.886884 0.000001 BFGS: 150 11:07:20 -80.886884 0.000001 BFGS: 151 11:07:20 -80.886884 0.000001 BFGS: 152 11:07:20 -80.886884 0.000001 BFGS: 153 11:07:20 -80.886884 0.000001 BFGS: 154 11:07:20 -80.886884 0.000001 BFGS: 155 11:07:20 -80.886884 0.000001 BFGS: 156 11:07:20 -80.886884 0.000001 BFGS: 157 11:07:20 -80.886884 0.000001 BFGS: 158 11:07:20 -80.886884 0.000001 BFGS: 159 11:07:20 -80.886884 0.000001 BFGS: 160 11:07:20 -80.886884 0.000001 BFGS: 161 11:07:20 -80.886884 0.000001 BFGS: 162 11:07:20 -80.886884 0.000001 BFGS: 163 11:07:20 -80.886884 0.000001 BFGS: 164 11:07:20 -80.886884 0.000001 BFGS: 165 11:07:20 -80.886884 0.000001 BFGS: 166 11:07:20 -80.886884 0.000001 BFGS: 167 11:07:20 -80.886884 0.000001 BFGS: 168 11:07:20 -80.886884 0.000001 BFGS: 169 11:07:20 -80.886884 0.000001 BFGS: 170 11:07:20 -80.886884 0.000001 BFGS: 171 11:07:20 -80.886884 0.000001 BFGS: 172 11:07:20 -80.886884 0.000001 BFGS: 173 11:07:20 -80.886884 0.000001 BFGS: 174 11:07:20 -80.886884 0.000001 BFGS: 175 11:07:20 -80.886884 0.000001 BFGS: 176 11:07:20 -80.886884 0.000001 BFGS: 177 11:07:20 -80.886884 0.000001 BFGS: 178 11:07:20 -80.886884 0.000001 BFGS: 179 11:07:20 -80.886884 0.000001 BFGS: 180 11:07:20 -80.886884 0.000001 BFGS: 181 11:07:20 -80.886884 0.000001 BFGS: 182 11:07:20 -80.886884 0.000000 BFGS: 183 11:07:20 -80.886884 0.000000 BFGS: 184 11:07:20 -80.886884 0.000000 BFGS: 185 11:07:20 -80.886884 0.000000 BFGS: 186 11:07:20 -80.886884 0.000000 BFGS: 187 11:07:20 -80.886884 0.000000 BFGS: 188 11:07:20 -80.886884 0.000000 BFGS: 189 11:07:20 -80.886884 0.000000 BFGS: 190 11:07:20 -80.886884 0.000000 BFGS: 191 11:07:20 -80.886884 0.000000 BFGS: 192 11:07:20 -80.886884 0.000000 BFGS: 193 11:07:20 -80.886884 0.000000 BFGS: 194 11:07:20 -80.886884 0.000000 BFGS: 195 11:07:20 -80.886884 0.000000 BFGS: 196 11:07:20 -80.886884 0.000000 BFGS: 197 11:07:20 -80.886884 0.000000 BFGS: 198 11:07:20 -80.886884 0.000000 BFGS: 199 11:07:20 -80.886884 0.000000 BFGS: 200 11:07:20 -80.886884 0.000000 BFGS: 201 11:07:20 -80.886884 0.000000 BFGS: 202 11:07:20 -80.886884 0.000000 BFGS: 203 11:07:20 -80.886884 0.000000 BFGS: 204 11:07:20 -80.886884 0.000000 BFGS: 205 11:07:20 -80.886884 0.000000 BFGS: 206 11:07:20 -80.886884 0.000000 BFGS: 207 11:07:20 -80.886884 0.000000 BFGS: 208 11:07:20 -80.886884 0.000000 BFGS: 209 11:07:20 -80.886884 0.000000 BFGS: 210 11:07:20 -80.886884 0.000000 BFGS: 211 11:07:20 -80.886884 0.000000 BFGS: 212 11:07:20 -80.886884 0.000000 BFGS: 213 11:07:20 -80.886884 0.000000 BFGS: 214 11:07:20 -80.886884 0.000000 BFGS: 215 11:07:20 -80.886884 0.000000 BFGS: 216 11:07:20 -80.886884 0.000000 BFGS: 217 11:07:20 -80.886884 0.000000 BFGS: 218 11:07:20 -80.886884 0.000000 BFGS: 219 11:07:20 -80.886884 0.000000 BFGS: 220 11:07:20 -80.886884 0.000000 BFGS: 221 11:07:20 -80.886884 0.000000 BFGS: 222 11:07:20 -80.886884 0.000000 BFGS: 223 11:07:20 -80.886884 0.000000 BFGS: 224 11:07:20 -80.886884 0.000000 BFGS: 225 11:07:20 -80.886884 0.000000 BFGS: 226 11:07:20 -80.886884 0.000000 BFGS: 227 11:07:20 -80.886884 0.000000 BFGS: 228 11:07:20 -80.886884 0.000000 BFGS: 229 11:07:21 -80.886884 0.000000 BFGS: 230 11:07:21 -80.886884 0.000000 BFGS: 231 11:07:21 -80.886884 0.000000 BFGS: 232 11:07:21 -80.886884 0.000000 BFGS: 233 11:07:21 -80.886884 0.000000 BFGS: 234 11:07:21 -80.886884 0.000000 BFGS: 235 11:07:21 -80.886884 0.000000 BFGS: 236 11:07:21 -80.886884 0.000000 BFGS: 237 11:07:21 -80.886884 0.000000 BFGS: 238 11:07:21 -80.886884 0.000000 BFGS: 239 11:07:21 -80.886884 0.000000 BFGS: 240 11:07:21 -80.886884 0.000000 BFGS: 241 11:07:21 -80.886884 0.000000 BFGS: 242 11:07:21 -80.886884 0.000000 BFGS: 243 11:07:21 -80.886884 0.000000 BFGS: 244 11:07:21 -80.886884 0.000000 BFGS: 245 11:07:21 -80.886884 0.000000 BFGS: 246 11:07:21 -80.886884 0.000000 BFGS: 247 11:07:21 -80.886884 0.000000 BFGS: 248 11:07:21 -80.886884 0.000000 BFGS: 249 11:07:21 -80.886884 0.000000 BFGS: 250 11:07:21 -80.886884 0.000000 BFGS: 251 11:07:21 -80.886884 0.000000 BFGS: 252 11:07:21 -80.886884 0.000000 BFGS: 253 11:07:21 -80.886884 0.000000 BFGS: 254 11:07:21 -80.886884 0.000000 BFGS: 255 11:07:21 -80.886884 0.000000 BFGS: 256 11:07:21 -80.886884 0.000000 BFGS: 257 11:07:21 -80.886884 0.000000 BFGS: 258 11:07:21 -80.886884 0.000000 BFGS: 259 11:07:21 -80.886884 0.000000 BFGS: 260 11:07:21 -80.886884 0.000000 BFGS: 261 11:07:21 -80.886884 0.000000 BFGS: 262 11:07:21 -80.886884 0.000000 BFGS: 263 11:07:21 -80.886884 0.000000 BFGS: 264 11:07:21 -80.886884 0.000000 BFGS: 265 11:07:21 -80.886884 0.000000 BFGS: 266 11:07:21 -80.886884 0.000000 BFGS: 267 11:07:21 -80.886884 0.000000 BFGS: 268 11:07:21 -80.886884 0.000000 BFGS: 269 11:07:21 -80.886884 0.000000 BFGS: 270 11:07:21 -80.886884 0.000000 BFGS: 271 11:07:21 -80.886884 0.000000 BFGS: 272 11:07:21 -80.886884 0.000000 BFGS: 273 11:07:21 -80.886884 0.000000 BFGS: 274 11:07:21 -80.886884 0.000000 BFGS: 275 11:07:21 -80.886884 0.000000 BFGS: 276 11:07:21 -80.886884 0.000000 BFGS: 277 11:07:21 -80.886884 0.000000 BFGS: 278 11:07:21 -80.886884 0.000000 BFGS: 279 11:07:21 -80.886884 0.000000 BFGS: 280 11:07:21 -80.886884 0.000000 BFGS: 281 11:07:21 -80.886884 0.000000 BFGS: 282 11:07:21 -80.886884 0.000000 BFGS: 283 11:07:21 -80.886884 0.000000 BFGS: 284 11:07:21 -80.886884 0.000000 BFGS: 285 11:07:21 -80.886884 0.000000 BFGS: 286 11:07:21 -80.886884 0.000000 BFGS: 287 11:07:21 -80.886884 0.000000 BFGS: 288 11:07:21 -80.886884 0.000000 BFGS: 289 11:07:21 -80.886884 0.000000 BFGS: 290 11:07:21 -80.886884 0.000000 BFGS: 291 11:07:21 -80.886884 0.000000 BFGS: 292 11:07:21 -80.886884 0.000000 BFGS: 293 11:07:21 -80.886884 0.000000 BFGS: 294 11:07:21 -80.886884 0.000000 BFGS: 295 11:07:21 -80.886884 0.000000 BFGS: 296 11:07:21 -80.886884 0.000000 BFGS: 297 11:07:21 -80.886884 0.000000 BFGS: 298 11:07:21 -80.886884 0.000000 BFGS: 299 11:07:21 -80.886884 0.000000 BFGS: 300 11:07:21 -80.886884 0.000000 BFGS: 301 11:07:21 -80.886884 0.000000 BFGS: 302 11:07:21 -80.886884 0.000000 BFGS: 303 11:07:21 -80.886884 0.000000 BFGS: 304 11:07:21 -80.886884 0.000000 BFGS: 305 11:07:21 -80.886884 0.000000 BFGS: 306 11:07:21 -80.886884 0.000000 BFGS: 307 11:07:21 -80.886884 0.000000 BFGS: 308 11:07:21 -80.886884 0.000000 BFGS: 309 11:07:21 -80.886884 0.000000 BFGS: 310 11:07:21 -80.886884 0.000000 BFGS: 311 11:07:21 -80.886884 0.000000 BFGS: 312 11:07:21 -80.886884 0.000000 BFGS: 313 11:07:21 -80.886884 0.000000 BFGS: 314 11:07:21 -80.886884 0.000000 BFGS: 315 11:07:21 -80.886884 0.000000 BFGS: 316 11:07:21 -80.886884 0.000000 BFGS: 317 11:07:21 -80.886884 0.000000 BFGS: 318 11:07:21 -80.886884 0.000000 BFGS: 319 11:07:21 -80.886884 0.000000 BFGS: 320 11:07:21 -80.886884 0.000000 BFGS: 321 11:07:21 -80.886884 0.000000 BFGS: 322 11:07:21 -80.886884 0.000000 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