element(s): ['Al', 'Fe'] AFLOW prototype label: A9B2_aP22_1_18a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5141', '1.153884', '0.75695027', '99.1155', '91.386', '89.486', '0.49375744', '0.48868791', '0.99985497', '0.65759656', '0.57632047', '0.43224299', '0.16442878', '0.91522871', '0.56973292', '0.34412413', '0.43595395', '0.55522107', '0.84507538', '0.073535212', '0.44355595', '0.17389212', '0.39497488', '0.13979233', '0.67323846', '0.087582892', '0.85781402', '0.81386603', '0.59014259', '0.86573511', '0.31879925', '0.91585651', '0.12934813', '0.82646388', '0.33096169', '0.16869271', '0.33456934', '0.17653304', '0.80620145', '0.16532057', '0.65986446', '0.84848736', '0.66546808', '0.83434182', '0.168564', '0.51754512', '0.17647158', '0.28844746', '0.015981209', '0.33295286', '0.70323732', '0.49123771', '0.81367711', '0.71674221', '0.98111128', '0.67044078', '0.29142263', '0.0034020527', '0.029084486', '0.0035857201', '0.32713208', '0.67071275', '0.32561321', '0.83692395', '0.83234163', '0.66354551', '0.6722935', '0.33414815', '0.65550381', '0.1777731', '0.16018653', '0.36765914'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.49375744 0.48868791 0.99985497] [0.65759656 0.57632047 0.43224299] [0.16442878 0.91522871 0.56973292] [0.34412413 0.43595395 0.55522107] [0.84507538 0.07353521 0.44355595] [0.17389212 0.39497488 0.13979233] [0.67323846 0.08758289 0.85781402] [0.81386603 0.59014259 0.86573511] [0.31879925 0.91585651 0.12934813] [0.82646388 0.33096169 0.16869271] [0.33456934 0.17653304 0.80620145] [0.16532057 0.65986446 0.84848736] [0.66546808 0.83434182 0.168564 ] [0.51754512 0.17647158 0.28844746] [0.01598121 0.33295286 0.70323732] [0.49123771 0.81367711 0.71674221] [0.98111128 0.67044078 0.29142263] [0.00340205 0.02908449 0.00358572] [0.32713208 0.67071275 0.32561321] [0.83692395 0.83234163 0.66354551] [0.6722935 0.33414815 0.65550381] [0.1777731 0.16018653 0.36765914]] spacegroup = 1 cell = [[7.5141, 0, 0], [0.077781048820839, 8.670051111063, 0], [-0.13757596190832, -0.89989278813219, 5.6144754576516]] ========================================= Step Time Energy fmax BFGS: 0 17:08:39 -74.328859 1.0300 BFGS: 1 17:08:39 -74.429831 0.9139 BFGS: 2 17:08:39 -74.679805 0.6670 BFGS: 3 17:08:39 -74.809676 0.6579 BFGS: 4 17:08:39 -74.869963 0.6773 BFGS: 5 17:08:39 -74.955007 0.7024 BFGS: 6 17:08:39 -75.049424 0.8056 BFGS: 7 17:08:39 -75.149888 0.8482 BFGS: 8 17:08:39 -75.251834 0.8411 BFGS: 9 17:08:39 -75.351847 0.7973 BFGS: 10 17:08:39 -75.445676 0.7340 BFGS: 11 17:08:39 -75.530768 0.6644 BFGS: 12 17:08:39 -75.606658 0.5983 BFGS: 13 17:08:39 -75.673805 0.5395 BFGS: 14 17:08:39 -75.739397 0.5712 BFGS: 15 17:08:39 -75.812454 0.6469 BFGS: 16 17:08:39 -75.874200 0.5962 BFGS: 17 17:08:39 -75.957031 0.5685 BFGS: 18 17:08:39 -76.031965 0.5347 BFGS: 19 17:08:39 -76.092066 0.5348 BFGS: 20 17:08:39 -76.142190 0.5697 BFGS: 21 17:08:39 -76.214840 0.5178 BFGS: 22 17:08:39 -76.286878 0.5108 BFGS: 23 17:08:39 -76.361361 0.6277 BFGS: 24 17:08:39 -76.429071 0.6319 BFGS: 25 17:08:39 -76.493377 0.5974 BFGS: 26 17:08:39 -76.560576 0.5783 BFGS: 27 17:08:39 -76.631961 0.5990 BFGS: 28 17:08:39 -76.703524 0.5852 BFGS: 29 17:08:39 -76.775128 0.5410 BFGS: 30 17:08:39 -76.843386 0.5425 BFGS: 31 17:08:39 -76.907790 0.5913 BFGS: 32 17:08:39 -76.968449 0.5348 BFGS: 33 17:08:39 -77.015679 0.5174 BFGS: 34 17:08:39 -77.100880 0.4269 BFGS: 35 17:08:39 -77.156726 0.6098 BFGS: 36 17:08:39 -77.207796 0.6989 BFGS: 37 17:08:39 -77.247121 0.7047 BFGS: 38 17:08:39 -77.292091 0.6186 BFGS: 39 17:08:39 -77.339759 0.5061 BFGS: 40 17:08:39 -77.391419 0.4929 BFGS: 41 17:08:39 -77.439789 0.4721 BFGS: 42 17:08:40 -77.486377 0.4996 BFGS: 43 17:08:40 -77.529858 0.6057 BFGS: 44 17:08:40 -77.575806 0.6386 BFGS: 45 17:08:40 -77.620932 0.5688 BFGS: 46 17:08:40 -77.666307 0.4240 BFGS: 47 17:08:40 -77.707387 0.3658 BFGS: 48 17:08:40 -77.748627 0.3347 BFGS: 49 17:08:40 -77.780567 0.3659 BFGS: 50 17:08:40 -77.816805 0.3589 BFGS: 51 17:08:40 -77.860361 0.3445 BFGS: 52 17:08:40 -77.901492 0.4079 BFGS: 53 17:08:40 -77.943168 0.4464 BFGS: 54 17:08:40 -77.986267 0.4599 BFGS: 55 17:08:40 -78.028494 0.4348 BFGS: 56 17:08:40 -78.068112 0.4642 BFGS: 57 17:08:40 -78.105579 0.3808 BFGS: 58 17:08:40 -78.140666 0.3181 BFGS: 59 17:08:40 -78.168268 0.2743 BFGS: 60 17:08:40 -78.188322 0.2815 BFGS: 61 17:08:40 -78.210329 0.3121 BFGS: 62 17:08:40 -78.232563 0.2965 BFGS: 63 17:08:40 -78.255794 0.3555 BFGS: 64 17:08:40 -78.276813 0.4497 BFGS: 65 17:08:40 -78.299680 0.4280 BFGS: 66 17:08:40 -78.322158 0.3328 BFGS: 67 17:08:40 -78.350511 0.2865 BFGS: 68 17:08:40 -78.369504 0.3224 BFGS: 69 17:08:40 -78.386231 0.3344 BFGS: 70 17:08:40 -78.406845 0.2949 BFGS: 71 17:08:40 -78.428306 0.2927 BFGS: 72 17:08:40 -78.448283 0.2877 BFGS: 73 17:08:40 -78.466815 0.3832 BFGS: 74 17:08:40 -78.482441 0.3798 BFGS: 75 17:08:40 -78.498459 0.2620 BFGS: 76 17:08:40 -78.515461 0.3328 BFGS: 77 17:08:40 -78.536193 0.3788 BFGS: 78 17:08:40 -78.553054 0.3589 BFGS: 79 17:08:40 -78.571376 0.4067 BFGS: 80 17:08:40 -78.587407 0.4242 BFGS: 81 17:08:40 -78.604365 0.3996 BFGS: 82 17:08:40 -78.619158 0.3364 BFGS: 83 17:08:40 -78.635172 0.2678 BFGS: 84 17:08:40 -78.647575 0.2044 BFGS: 85 17:08:40 -78.661505 0.2338 BFGS: 86 17:08:40 -78.671039 0.3186 BFGS: 87 17:08:40 -78.684798 0.3339 BFGS: 88 17:08:40 -78.696958 0.2053 BFGS: 89 17:08:40 -78.707348 0.1807 BFGS: 90 17:08:40 -78.715754 0.1713 BFGS: 91 17:08:40 -78.722785 0.2323 BFGS: 92 17:08:40 -78.730143 0.2241 BFGS: 93 17:08:40 -78.737898 0.1505 BFGS: 94 17:08:40 -78.744219 0.1544 BFGS: 95 17:08:40 -78.749172 0.1617 BFGS: 96 17:08:40 -78.753610 0.1578 BFGS: 97 17:08:40 -78.758076 0.1174 BFGS: 98 17:08:40 -78.762350 0.1160 BFGS: 99 17:08:40 -78.766037 0.1438 BFGS: 100 17:08:40 -78.770026 0.1414 BFGS: 101 17:08:40 -78.775372 0.1528 BFGS: 102 17:08:40 -78.781957 0.1759 BFGS: 103 17:08:40 -78.788186 0.2049 BFGS: 104 17:08:40 -78.794124 0.1621 BFGS: 105 17:08:40 -78.799628 0.1544 BFGS: 106 17:08:40 -78.807084 0.1678 BFGS: 107 17:08:40 -78.813411 0.1747 BFGS: 108 17:08:40 -78.821486 0.1906 BFGS: 109 17:08:40 -78.827601 0.1893 BFGS: 110 17:08:40 -78.833778 0.1895 BFGS: 111 17:08:40 -78.838538 0.1844 BFGS: 112 17:08:40 -78.845389 0.1677 BFGS: 113 17:08:40 -78.849677 0.1739 BFGS: 114 17:08:40 -78.854483 0.1519 BFGS: 115 17:08:40 -78.857318 0.1494 BFGS: 116 17:08:40 -78.860816 0.1008 BFGS: 117 17:08:40 -78.863436 0.1213 BFGS: 118 17:08:40 -78.865134 0.1001 BFGS: 119 17:08:40 -78.866575 0.0688 BFGS: 120 17:08:40 -78.867860 0.0633 BFGS: 121 17:08:40 -78.868929 0.0619 BFGS: 122 17:08:40 -78.869751 0.0650 BFGS: 123 17:08:40 -78.870444 0.0512 BFGS: 124 17:08:40 -78.871092 0.0418 BFGS: 125 17:08:40 -78.871644 0.0395 BFGS: 126 17:08:40 -78.872032 0.0369 BFGS: 127 17:08:40 -78.872308 0.0355 BFGS: 128 17:08:40 -78.872554 0.0313 BFGS: 129 17:08:40 -78.872780 0.0286 BFGS: 130 17:08:40 -78.872954 0.0278 BFGS: 131 17:08:40 -78.873090 0.0310 BFGS: 132 17:08:40 -78.873215 0.0283 BFGS: 133 17:08:40 -78.873330 0.0164 BFGS: 134 17:08:40 -78.873415 0.0169 BFGS: 135 17:08:40 -78.873480 0.0187 BFGS: 136 17:08:40 -78.873549 0.0189 BFGS: 137 17:08:40 -78.873634 0.0194 BFGS: 138 17:08:40 -78.873710 0.0144 BFGS: 139 17:08:40 -78.873756 0.0124 BFGS: 140 17:08:40 -78.873785 0.0100 BFGS: 141 17:08:40 -78.873815 0.0105 BFGS: 142 17:08:40 -78.873847 0.0116 BFGS: 143 17:08:40 -78.873870 0.0083 BFGS: 144 17:08:40 -78.873884 0.0085 BFGS: 145 17:08:40 -78.873896 0.0075 BFGS: 146 17:08:40 -78.873913 0.0093 BFGS: 147 17:08:40 -78.873930 0.0101 BFGS: 148 17:08:40 -78.873941 0.0064 BFGS: 149 17:08:40 -78.873947 0.0061 BFGS: 150 17:08:40 -78.873953 0.0055 BFGS: 151 17:08:40 -78.873961 0.0058 BFGS: 152 17:08:40 -78.873968 0.0047 BFGS: 153 17:08:40 -78.873973 0.0041 BFGS: 154 17:08:40 -78.873976 0.0043 BFGS: 155 17:08:40 -78.873979 0.0038 BFGS: 156 17:08:40 -78.873983 0.0036 BFGS: 157 17:08:40 -78.873986 0.0028 BFGS: 158 17:08:41 -78.873987 0.0026 BFGS: 159 17:08:41 -78.873988 0.0019 BFGS: 160 17:08:41 -78.873990 0.0024 BFGS: 161 17:08:41 -78.873991 0.0019 BFGS: 162 17:08:41 -78.873992 0.0019 BFGS: 163 17:08:41 -78.873993 0.0019 BFGS: 164 17:08:41 -78.873993 0.0019 BFGS: 165 17:08:41 -78.873994 0.0019 BFGS: 166 17:08:41 -78.873995 0.0012 BFGS: 167 17:08:41 -78.873996 0.0012 BFGS: 168 17:08:41 -78.873996 0.0014 BFGS: 169 17:08:41 -78.873997 0.0016 BFGS: 170 17:08:41 -78.873997 0.0013 BFGS: 171 17:08:41 -78.873997 0.0009 BFGS: 172 17:08:41 -78.873998 0.0007 BFGS: 173 17:08:41 -78.873998 0.0008 BFGS: 174 17:08:41 -78.873998 0.0008 BFGS: 175 17:08:41 -78.873998 0.0005 BFGS: 176 17:08:41 -78.873998 0.0004 BFGS: 177 17:08:41 -78.873998 0.0004 BFGS: 178 17:08:41 -78.873998 0.0005 BFGS: 179 17:08:41 -78.873998 0.0004 BFGS: 180 17:08:41 -78.873998 0.0002 BFGS: 181 17:08:41 -78.873998 0.0002 BFGS: 182 17:08:41 -78.873998 0.0002 BFGS: 183 17:08:41 -78.873998 0.0002 BFGS: 184 17:08:41 -78.873998 0.0002 BFGS: 185 17:08:41 -78.873998 0.0002 BFGS: 186 17:08:41 -78.873998 0.0001 BFGS: 187 17:08:41 -78.873998 0.0001 BFGS: 188 17:08:41 -78.873998 0.0001 BFGS: 189 17:08:41 -78.873998 0.0001 BFGS: 190 17:08:41 -78.873998 0.0001 BFGS: 191 17:08:41 -78.873998 0.0001 BFGS: 192 17:08:41 -78.873998 0.0001 BFGS: 193 17:08:41 -78.873998 0.0001 BFGS: 194 17:08:41 -78.873998 0.0000 BFGS: 195 17:08:41 -78.873998 0.0000 BFGS: 196 17:08:41 -78.873998 0.0000 BFGS: 197 17:08:41 -78.873998 0.0000 BFGS: 198 17:08:41 -78.873998 0.0000 BFGS: 199 17:08:41 -78.873998 0.0000 BFGS: 200 17:08:41 -78.873998 0.0000 BFGS: 201 17:08:41 -78.873998 0.0000 BFGS: 202 17:08:41 -78.873998 0.0000 BFGS: 203 17:08:41 -78.873998 0.0000 BFGS: 204 17:08:41 -78.873998 0.0000 BFGS: 205 17:08:41 -78.873998 0.0000 BFGS: 206 17:08:41 -78.873998 0.0000 BFGS: 207 17:08:41 -78.873998 0.0000 BFGS: 208 17:08:41 -78.873998 0.0000 BFGS: 209 17:08:41 -78.873998 0.0000 BFGS: 210 17:08:41 -78.873998 0.0000 BFGS: 211 17:08:41 -78.873998 0.0000 BFGS: 212 17:08:41 -78.873998 0.0000 BFGS: 213 17:08:41 -78.873998 0.0000 BFGS: 214 17:08:41 -78.873998 0.0000 BFGS: 215 17:08:41 -78.873998 0.0000 BFGS: 216 17:08:41 -78.873998 0.0000 BFGS: 217 17:08:41 -78.873998 0.0000 BFGS: 218 17:08:41 -78.873998 0.0000 BFGS: 219 17:08:41 -78.873998 0.0000 BFGS: 220 17:08:41 -78.873998 0.0000 BFGS: 221 17:08:41 -78.873998 0.0000 BFGS: 222 17:08:41 -78.873998 0.0000 BFGS: 223 17:08:41 -78.873998 0.0000 BFGS: 224 17:08:41 -78.873998 0.0000 BFGS: 225 17:08:41 -78.873998 0.0000 BFGS: 226 17:08:41 -78.873998 0.0000 BFGS: 227 17:08:41 -78.873998 0.0000 BFGS: 228 17:08:41 -78.873998 0.0000 BFGS: 229 17:08:41 -78.873998 0.0000 BFGS: 230 17:08:41 -78.873998 0.0000 BFGS: 231 17:08:41 -78.873998 0.0000 BFGS: 232 17:08:41 -78.873998 0.0000 BFGS: 233 17:08:41 -78.873998 0.0000 BFGS: 234 17:08:41 -78.873998 0.0000 BFGS: 235 17:08:41 -78.873998 0.0000 BFGS: 236 17:08:41 -78.873998 0.0000 BFGS: 237 17:08:41 -78.873998 0.0000 BFGS: 238 17:08:41 -78.873998 0.0000 BFGS: 239 17:08:41 -78.873998 0.0000 BFGS: 240 17:08:42 -78.873998 0.0000 BFGS: 241 17:08:42 -78.873998 0.0000 BFGS: 242 17:08:42 -78.873998 0.0000 BFGS: 243 17:08:42 -78.873998 0.0000 BFGS: 244 17:08:42 -78.873998 0.0000 BFGS: 245 17:08:42 -78.873998 0.0000 BFGS: 246 17:08:42 -78.873998 0.0000 BFGS: 247 17:08:42 -78.873998 0.0000 BFGS: 248 17:08:42 -78.873998 0.0000 BFGS: 249 17:08:42 -78.873998 0.0000 BFGS: 250 17:08:42 -78.873998 0.0000 BFGS: 251 17:08:42 -78.873998 0.0000 BFGS: 252 17:08:42 -78.873998 0.0000 BFGS: 253 17:08:42 -78.873998 0.0000 BFGS: 254 17:08:42 -78.873998 0.0000 BFGS: 255 17:08:42 -78.873998 0.0000 BFGS: 256 17:08:42 -78.873998 0.0000 BFGS: 257 17:08:42 -78.873998 0.0000 BFGS: 258 17:08:42 -78.873998 0.0000 BFGS: 259 17:08:42 -78.873998 0.0000 BFGS: 260 17:08:42 -78.873998 0.0000 BFGS: 261 17:08:42 -78.873998 0.0000 BFGS: 262 17:08:42 -78.873998 0.0000 BFGS: 263 17:08:42 -78.873998 0.0000 BFGS: 264 17:08:42 -78.873998 0.0000 BFGS: 265 17:08:42 -78.873998 0.0000 BFGS: 266 17:08:42 -78.873998 0.0000 BFGS: 267 17:08:42 -78.873998 0.0000 BFGS: 268 17:08:42 -78.873998 0.0000 BFGS: 269 17:08:42 -78.873998 0.0000 BFGS: 270 17:08:42 -78.873998 0.0000 BFGS: 271 17:08:42 -78.873998 0.0000 BFGS: 272 17:08:42 -78.873998 0.0000 BFGS: 273 17:08:43 -78.873998 0.0000 BFGS: 274 17:08:43 -78.873998 0.0000 BFGS: 275 17:08:43 -78.873998 0.0000 BFGS: 276 17:08:43 -78.873998 0.0000 BFGS: 277 17:08:43 -78.873998 0.0000 BFGS: 278 17:08:43 -78.873998 0.0000 BFGS: 279 17:08:43 -78.873998 0.0000 BFGS: 280 17:08:43 -78.873998 0.0000 BFGS: 281 17:08:43 -78.873998 0.0000 BFGS: 282 17:08:43 -78.873998 0.0000 BFGS: 283 17:08:43 -78.873998 0.0000 BFGS: 284 17:08:43 -78.873998 0.0000 BFGS: 285 17:08:43 -78.873998 0.0000 BFGS: 286 17:08:43 -78.873998 0.0000 BFGS: 287 17:08:43 -78.873998 0.0000 BFGS: 288 17:08:43 -78.873998 0.0000 BFGS: 289 17:08:43 -78.873998 0.0000 BFGS: 290 17:08:43 -78.873998 0.0000 BFGS: 291 17:08:43 -78.873998 0.0000 BFGS: 292 17:08:43 -78.873998 0.0000 BFGS: 293 17:08:43 -78.873998 0.0000 BFGS: 294 17:08:43 -78.873998 0.0000 BFGS: 295 17:08:43 -78.873998 0.0000 BFGS: 296 17:08:43 -78.873998 0.0000 BFGS: 297 17:08:43 -78.873998 0.0000 BFGS: 298 17:08:43 -78.873998 0.0000 BFGS: 299 17:08:43 -78.873998 0.0000 BFGS: 300 17:08:43 -78.873998 0.0000 BFGS: 301 17:08:43 -78.873998 0.0000 BFGS: 302 17:08:43 -78.873998 0.0000 BFGS: 303 17:08:43 -78.873998 0.0000 BFGS: 304 17:08:43 -78.873998 0.0000 BFGS: 305 17:08:43 -78.873998 0.0000 BFGS: 306 17:08:43 -78.873998 0.0000 BFGS: 307 17:08:43 -78.873998 0.0000 BFGS: 308 17:08:43 -78.873998 0.0000 BFGS: 309 17:08:43 -78.873998 0.0000 BFGS: 310 17:08:43 -78.873998 0.0000 BFGS: 311 17:08:43 -78.873998 0.0000 BFGS: 312 17:08:43 -78.873998 0.0000 BFGS: 313 17:08:43 -78.873998 0.0000 BFGS: 314 17:08:43 -78.873998 0.0000 BFGS: 315 17:08:43 -78.873998 0.0000 BFGS: 316 17:08:43 -78.873998 0.0000 BFGS: 317 17:08:43 -78.873998 0.0000 BFGS: 318 17:08:43 -78.873998 0.0000 BFGS: 319 17:08:43 -78.873998 0.0000 BFGS: 320 17:08:44 -78.873998 0.0000 BFGS: 321 17:08:44 -78.873998 0.0000 BFGS: 322 17:08:44 -78.873998 0.0000 BFGS: 323 17:08:44 -78.873998 0.0000 BFGS: 324 17:08:44 -78.873998 0.0000 BFGS: 325 17:08:44 -78.873998 0.0000 BFGS: 326 17:08:44 -78.873998 0.0000 BFGS: 327 17:08:44 -78.873998 0.0000 BFGS: 328 17:08:44 -78.873998 0.0000 BFGS: 329 17:08:44 -78.873998 0.0000 BFGS: 330 17:08:44 -78.873998 0.0000 BFGS: 331 17:08:44 -78.873998 0.0000 BFGS: 332 17:08:44 -78.873998 0.0000 BFGS: 333 17:08:44 -78.873998 0.0000 BFGS: 334 17:08:44 -78.873998 0.0000 BFGS: 335 17:08:44 -78.873998 0.0000 BFGS: 336 17:08:44 -78.873998 0.0000 BFGS: 337 17:08:44 -78.873998 0.0000 BFGS: 338 17:08:44 -78.873998 0.0000 BFGS: 339 17:08:44 -78.873998 0.0000 BFGS: 340 17:08:44 -78.873998 0.0000 BFGS: 341 17:08:44 -78.873998 0.0000 BFGS: 342 17:08:44 -78.873998 0.0000 BFGS: 343 17:08:44 -78.873998 0.0000 BFGS: 344 17:08:44 -78.873998 0.0000 BFGS: 345 17:08:44 -78.873998 0.0000 BFGS: 346 17:08:44 -78.873998 0.0000 BFGS: 347 17:08:44 -78.873998 0.0000 BFGS: 348 17:08:44 -78.873998 0.0000 BFGS: 349 17:08:44 -78.873998 0.0000 BFGS: 350 17:08:44 -78.873998 0.0000 BFGS: 351 17:08:44 -78.873998 0.0000 BFGS: 352 17:08:44 -78.873998 0.0000 BFGS: 353 17:08:44 -78.873998 0.0000 BFGS: 354 17:08:44 -78.873998 0.0000 BFGS: 355 17:08:44 -78.873998 0.0000 BFGS: 356 17:08:44 -78.873998 0.0000 BFGS: 357 17:08:44 -78.873998 0.0000 BFGS: 358 17:08:44 -78.873998 0.0000 BFGS: 359 17:08:44 -78.873998 0.0000 BFGS: 360 17:08:44 -78.873998 0.0000 BFGS: 361 17:08:44 -78.873998 0.0000 BFGS: 362 17:08:44 -78.873998 0.0000 BFGS: 363 17:08:45 -78.873998 0.0000 BFGS: 364 17:08:45 -78.873998 0.0000 BFGS: 365 17:08:45 -78.873998 0.0000 BFGS: 366 17:08:45 -78.873998 0.0000 BFGS: 367 17:08:45 -78.873998 0.0000 BFGS: 368 17:08:45 -78.873998 0.0000 BFGS: 369 17:08:45 -78.873998 0.0000 BFGS: 370 17:08:45 -78.873998 0.0000 BFGS: 371 17:08:45 -78.873998 0.0000 BFGS: 372 17:08:45 -78.873998 0.0000 BFGS: 373 17:08:45 -78.873998 0.0000 BFGS: 374 17:08:45 -78.873998 0.0000 BFGS: 375 17:08:45 -78.873998 0.0000 BFGS: 376 17:08:45 -78.873998 0.0000 BFGS: 377 17:08:45 -78.873998 0.0000 BFGS: 378 17:08:45 -78.873998 0.0000 BFGS: 379 17:08:45 -78.873998 0.0000 BFGS: 380 17:08:45 -78.873998 0.0000 BFGS: 381 17:08:45 -78.873998 0.0000 BFGS: 382 17:08:45 -78.873998 0.0000 BFGS: 383 17:08:45 -78.873998 0.0000 BFGS: 384 17:08:45 -78.873998 0.0000 BFGS: 385 17:08:45 -78.873998 0.0000 BFGS: 386 17:08:45 -78.873998 0.0000 BFGS: 387 17:08:45 -78.873998 0.0000 BFGS: 388 17:08:45 -78.873998 0.0000 BFGS: 389 17:08:45 -78.873998 0.0000 BFGS: 390 17:08:45 -78.873998 0.0000 BFGS: 391 17:08:45 -78.873998 0.0000 BFGS: 392 17:08:45 -78.873998 0.0000 BFGS: 393 17:08:45 -78.873998 0.0000 BFGS: 394 17:08:45 -78.873998 0.0000 BFGS: 395 17:08:45 -78.873998 0.0000 BFGS: 396 17:08:45 -78.873998 0.0000 BFGS: 397 17:08:45 -78.873998 0.0000 BFGS: 398 17:08:45 -78.873998 0.0000 BFGS: 399 17:08:45 -78.873998 0.0000 BFGS: 400 17:08:45 -78.873998 0.0000 BFGS: 401 17:08:45 -78.873998 0.0000 BFGS: 402 17:08:45 -78.873998 0.0000 BFGS: 403 17:08:45 -78.873998 0.0000 BFGS: 404 17:08:45 -78.873998 0.0000 BFGS: 405 17:08:45 -78.873998 0.0000 BFGS: 406 17:08:45 -78.873998 0.0000 BFGS: 407 17:08:45 -78.873998 0.0000 BFGS: 408 17:08:45 -78.873998 0.0000 BFGS: 409 17:08:45 -78.873998 0.0000 BFGS: 410 17:08:45 -78.873998 0.0000 BFGS: 411 17:08:45 -78.873998 0.0000 Minimization converged after 411 steps. Maximum force component: 9.695229757911175e-09 eV/Angstrom Maximum stress component: 2.1313195311569765e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.47200942 0.48771124 0.9492556 ] [0.71044023 0.54854251 0.45932526] [0.25187845 0.92053072 0.56742401] [0.39781254 0.38188872 0.4320897 ] [0.87585903 0.03422778 0.34464255] [0.10219473 0.47791529 0.21145939] [0.62962324 0.01744946 0.83161196] [0.81299558 0.5933829 0.96007439] [0.24401527 0.94262363 0.07306976] [0.76776405 0.30296679 0.15909753] [0.35361694 0.22013548 0.88114902] [0.15717776 0.65656276 0.76688301] [0.62288443 0.83047377 0.29224032] [0.49247157 0.11199669 0.35657934] [0.01419197 0.37081458 0.67826531] [0.5152902 0.74568412 0.78159097] [0.00129351 0.75688029 0.3003684 ] [0.98981608 0.11769681 0.84711316] [0.34828485 0.67006099 0.31368877] [0.90226437 0.84638114 0.81615838] [0.69388341 0.27087096 0.65778213] [0.14423239 0.19520339 0.32113108]] cellpar = Cell([[7.1602348589313625, 0.0991879277220845, 0.14319221287207637], [0.152612569873937, 9.665905189716716, 0.49632851005285195], [-0.03198274743522812, -0.7103446432395933, 5.003921140828159]]) forces = [[-9.33969221e-11 8.89284760e-10 -9.56777252e-10] [ 1.67599349e-10 1.03751002e-09 2.21967038e-09] [ 8.79069907e-12 6.56796728e-10 -3.39135349e-09] [ 1.22513183e-09 -7.21006001e-10 1.28837946e-09] [ 8.14916568e-10 4.21183671e-10 -7.91312890e-10] [ 1.22870233e-09 -2.37737130e-09 -1.79017455e-09] [-2.95651782e-09 3.03960275e-10 -2.05620537e-10] [ 1.34176058e-09 -1.47609095e-09 1.22974526e-10] [-1.21647843e-09 7.07127780e-10 -6.52321391e-10] [-6.23077069e-10 9.74840531e-10 3.08186083e-09] [ 4.98575129e-10 6.69163014e-10 -2.89555574e-09] [-2.32470112e-09 9.34305552e-10 1.75121304e-09] [ 8.99135007e-10 2.70329264e-10 -4.50150967e-10] [ 1.53129538e-09 -1.45676992e-10 -2.48691057e-09] [-6.66270365e-10 -1.31275964e-09 -7.34131681e-10] [-1.80742024e-09 4.23417801e-10 1.29315940e-09] [ 1.59662367e-09 -1.51962623e-09 6.28914587e-10] [-1.88725772e-09 -7.27538108e-10 3.45291312e-10] [ 1.43440910e-09 -3.46223154e-09 7.62584243e-09] [ 8.76736011e-10 2.35773911e-09 2.39388259e-09] [-1.64765543e-09 -2.59488459e-09 3.29835046e-09] [ 1.59910047e-09 4.69152827e-09 -9.69522976e-09]] stress = [ 1.79458469e-11 2.13131953e-10 5.07140071e-11 -1.09794698e-10 -5.28838944e-11 8.30171146e-11] energy per atom = -3.585181738638295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0