element(s): ['Al', 'Fe', 'Si'] AFLOW prototype label: A2B3C4_oC36_63_f_cf_2cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6095', '3.3893891', '2.783959', '0.35437096', '0.54728588', '0.74276923', '0.94349566', '0.39110806', '0.84968322', '0.87298567', '0.68161703', '0.98490011'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.94349566 0.39110806] [0. 0.35437096 0.25 ] [0. 0.84968322 0.87298567] [0. 0.54728588 0.25 ] [0. 0.74276923 0.25 ] [0. 0.68161703 0.98490011]] spacegroup = 63 cell = [[3.6095, 0, 0], [0, 12.234, 0], [0, 0, 10.0487]] ========================================= Step Time Energy fmax BFGS: 0 13:24:19 -125.545634 3.8112 BFGS: 1 13:24:19 -127.420515 3.5102 BFGS: 2 13:24:19 -129.183499 3.8683 BFGS: 3 13:24:19 -130.784827 3.8274 BFGS: 4 13:24:19 -131.635358 2.8145 BFGS: 5 13:24:19 -132.146598 2.8522 BFGS: 6 13:24:19 -132.595549 2.8732 BFGS: 7 13:24:19 -133.017170 2.8714 BFGS: 8 13:24:19 -133.427362 2.8527 BFGS: 9 13:24:19 -133.831186 2.8314 BFGS: 10 13:24:20 -134.233587 2.8168 BFGS: 11 13:24:20 -134.640150 2.8130 BFGS: 12 13:24:20 -135.070342 2.8229 BFGS: 13 13:24:20 -135.554577 2.8456 BFGS: 14 13:24:20 -136.115782 2.8618 BFGS: 15 13:24:20 -136.670840 2.7439 BFGS: 16 13:24:20 -137.025179 2.5813 BFGS: 17 13:24:20 -137.306936 2.4508 BFGS: 18 13:24:20 -137.567767 2.3441 BFGS: 19 13:24:20 -137.815231 2.2511 BFGS: 20 13:24:20 -138.051562 2.1657 BFGS: 21 13:24:20 -138.277850 2.0848 BFGS: 22 13:24:20 -138.494776 2.0069 BFGS: 23 13:24:20 -138.702840 1.9313 BFGS: 24 13:24:20 -138.902443 1.8576 BFGS: 25 13:24:20 -139.093916 1.7858 BFGS: 26 13:24:21 -139.277549 1.7156 BFGS: 27 13:24:21 -139.453599 1.6470 BFGS: 28 13:24:21 -139.622305 1.5800 BFGS: 29 13:24:21 -139.783897 1.5148 BFGS: 30 13:24:21 -139.938602 1.4511 BFGS: 31 13:24:21 -140.086649 1.3893 BFGS: 32 13:24:21 -140.228273 1.3291 BFGS: 33 13:24:21 -140.363710 1.2707 BFGS: 34 13:24:21 -140.493197 1.2141 BFGS: 35 13:24:21 -140.616965 1.1592 BFGS: 36 13:24:21 -140.735226 1.1059 BFGS: 37 13:24:21 -140.848164 1.0541 BFGS: 38 13:24:21 -140.955923 1.0037 BFGS: 39 13:24:21 -141.058605 0.9543 BFGS: 40 13:24:21 -141.156271 0.9058 BFGS: 41 13:24:21 -141.248959 0.8578 BFGS: 42 13:24:21 -141.336696 0.8101 BFGS: 43 13:24:21 -141.419522 0.7626 BFGS: 44 13:24:21 -141.497485 0.7148 BFGS: 45 13:24:21 -141.570396 0.6658 BFGS: 46 13:24:22 -141.638304 0.6163 BFGS: 47 13:24:22 -141.701061 0.5673 BFGS: 48 13:24:22 -141.758625 0.5309 BFGS: 49 13:24:22 -141.811308 0.5092 BFGS: 50 13:24:22 -141.859341 0.4877 BFGS: 51 13:24:22 -141.902867 0.4663 BFGS: 52 13:24:22 -141.941985 0.4448 BFGS: 53 13:24:22 -141.976807 0.4230 BFGS: 54 13:24:22 -142.007487 0.4005 BFGS: 55 13:24:22 -142.034235 0.3772 BFGS: 56 13:24:22 -142.057310 0.3528 BFGS: 57 13:24:22 -142.076994 0.3272 BFGS: 58 13:24:22 -142.093576 0.3347 BFGS: 59 13:24:22 -142.107347 0.3455 BFGS: 60 13:24:22 -142.118608 0.3547 BFGS: 61 13:24:22 -142.127707 0.3626 BFGS: 62 13:24:22 -142.135106 0.3693 BFGS: 63 13:24:22 -142.141501 0.3750 BFGS: 64 13:24:22 -142.147927 0.3810 BFGS: 65 13:24:22 -142.155597 0.3901 BFGS: 66 13:24:22 -142.165261 0.4064 BFGS: 67 13:24:23 -142.176367 0.4314 BFGS: 68 13:24:23 -142.196368 0.4730 BFGS: 69 13:24:23 -142.243784 0.6423 BFGS: 70 13:24:23 -142.345294 0.9120 BFGS: 71 13:24:23 -142.503566 0.9528 BFGS: 72 13:24:23 -142.666870 0.7786 BFGS: 73 13:24:23 -142.806967 0.6594 BFGS: 74 13:24:23 -142.922941 0.6340 BFGS: 75 13:24:23 -143.018086 0.6126 BFGS: 76 13:24:23 -143.095896 0.5956 BFGS: 77 13:24:23 -143.159691 0.5827 BFGS: 78 13:24:23 -143.212468 0.5736 BFGS: 79 13:24:23 -143.256808 0.5675 BFGS: 80 13:24:23 -143.294859 0.5635 BFGS: 81 13:24:23 -143.328355 0.5605 BFGS: 82 13:24:23 -143.358651 0.5577 BFGS: 83 13:24:23 -143.386773 0.5544 BFGS: 84 13:24:24 -143.413479 0.5502 BFGS: 85 13:24:24 -143.439292 0.5444 BFGS: 86 13:24:24 -143.464589 0.5450 BFGS: 87 13:24:24 -143.489592 0.5403 BFGS: 88 13:24:24 -143.514390 0.5302 BFGS: 89 13:24:24 -143.538986 0.5148 BFGS: 90 13:24:24 -143.563358 0.4970 BFGS: 91 13:24:24 -143.587488 0.4835 BFGS: 92 13:24:24 -143.611377 0.4688 BFGS: 93 13:24:24 -143.635041 0.4529 BFGS: 94 13:24:24 -143.658500 0.4361 BFGS: 95 13:24:24 -143.681772 0.4186 BFGS: 96 13:24:24 -143.704866 0.4144 BFGS: 97 13:24:24 -143.727781 0.4160 BFGS: 98 13:24:24 -143.750504 0.4155 BFGS: 99 13:24:24 -143.773015 0.4129 BFGS: 100 13:24:24 -143.795286 0.4166 BFGS: 101 13:24:25 -143.817281 0.4210 BFGS: 102 13:24:25 -143.838966 0.4251 BFGS: 103 13:24:25 -143.860301 0.4288 BFGS: 104 13:24:25 -143.881252 0.4320 BFGS: 105 13:24:25 -143.901788 0.4347 BFGS: 106 13:24:25 -143.921881 0.4369 BFGS: 107 13:24:25 -143.941511 0.4385 BFGS: 108 13:24:25 -143.960663 0.4396 BFGS: 109 13:24:25 -143.979328 0.4401 BFGS: 110 13:24:25 -143.997499 0.4400 BFGS: 111 13:24:25 -144.015173 0.4393 BFGS: 112 13:24:25 -144.032348 0.4381 BFGS: 113 13:24:25 -144.049025 0.4362 BFGS: 114 13:24:26 -144.065205 0.4338 BFGS: 115 13:24:26 -144.080894 0.4307 BFGS: 116 13:24:26 -144.096106 0.4270 BFGS: 117 13:24:26 -144.110867 0.4225 BFGS: 118 13:24:26 -144.125216 0.4172 BFGS: 119 13:24:26 -144.139213 0.4109 BFGS: 120 13:24:26 -144.152998 0.4056 BFGS: 121 13:24:26 -144.166302 0.4010 BFGS: 122 13:24:26 -144.179205 0.3969 BFGS: 123 13:24:26 -144.191874 0.3935 BFGS: 124 13:24:26 -144.204432 0.3908 BFGS: 125 13:24:26 -144.216953 0.3887 BFGS: 126 13:24:26 -144.229482 0.3871 BFGS: 127 13:24:26 -144.241987 0.3853 BFGS: 128 13:24:26 -144.254323 0.3822 BFGS: 129 13:24:26 -144.266485 0.3784 BFGS: 130 13:24:26 -144.278451 0.3739 BFGS: 131 13:24:26 -144.290308 0.3685 BFGS: 132 13:24:27 -144.302374 0.3620 BFGS: 133 13:24:27 -144.315305 0.3541 BFGS: 134 13:24:27 -144.329952 0.3442 BFGS: 135 13:24:27 -144.347056 0.3317 BFGS: 136 13:24:27 -144.365142 0.3177 BFGS: 137 13:24:27 -144.384340 0.3031 BFGS: 138 13:24:27 -144.404626 0.2951 BFGS: 139 13:24:27 -144.425851 0.2838 BFGS: 140 13:24:27 -144.447774 0.2894 BFGS: 141 13:24:27 -144.470114 0.2968 BFGS: 142 13:24:27 -144.492585 0.3004 BFGS: 143 13:24:27 -144.514925 0.3007 BFGS: 144 13:24:27 -144.536893 0.2978 BFGS: 145 13:24:27 -144.558277 0.2921 BFGS: 146 13:24:27 -144.578885 0.2836 BFGS: 147 13:24:27 -144.598538 0.2725 BFGS: 148 13:24:27 -144.617077 0.2589 BFGS: 149 13:24:27 -144.634349 0.2427 BFGS: 150 13:24:27 -144.650215 0.2240 BFGS: 151 13:24:27 -144.664545 0.2028 BFGS: 152 13:24:27 -144.677216 0.1789 BFGS: 153 13:24:27 -144.688116 0.1522 BFGS: 154 13:24:28 -144.697141 0.1225 BFGS: 155 13:24:28 -144.704194 0.0894 BFGS: 156 13:24:28 -144.709229 0.0699 BFGS: 157 13:24:28 -144.712228 0.0896 BFGS: 158 13:24:28 -144.713405 0.0938 BFGS: 159 13:24:28 -144.714533 0.0845 BFGS: 160 13:24:28 -144.716859 0.0941 BFGS: 161 13:24:28 -144.718955 0.0969 BFGS: 162 13:24:28 -144.721345 0.0874 BFGS: 163 13:24:28 -144.724379 0.0976 BFGS: 164 13:24:28 -144.728744 0.1373 BFGS: 165 13:24:28 -144.734298 0.1918 BFGS: 166 13:24:28 -144.740768 0.2132 BFGS: 167 13:24:28 -144.747231 0.1820 BFGS: 168 13:24:28 -144.750447 0.1397 BFGS: 169 13:24:28 -144.752040 0.1092 BFGS: 170 13:24:28 -144.753516 0.0891 BFGS: 171 13:24:28 -144.754669 0.1106 BFGS: 172 13:24:28 -144.756843 0.1268 BFGS: 173 13:24:29 -144.758842 0.1021 BFGS: 174 13:24:29 -144.760440 0.0864 BFGS: 175 13:24:29 -144.761880 0.0796 BFGS: 176 13:24:29 -144.763336 0.0733 BFGS: 177 13:24:29 -144.764785 0.0668 BFGS: 178 13:24:29 -144.765892 0.0543 BFGS: 179 13:24:29 -144.766491 0.0464 BFGS: 180 13:24:29 -144.766847 0.0430 BFGS: 181 13:24:29 -144.767087 0.0397 BFGS: 182 13:24:29 -144.767354 0.0327 BFGS: 183 13:24:29 -144.767487 0.0304 BFGS: 184 13:24:29 -144.767788 0.0422 BFGS: 185 13:24:29 -144.767813 0.0421 BFGS: 186 13:24:29 -144.767833 0.0441 BFGS: 187 13:24:29 -144.767837 0.0445 BFGS: 188 13:24:29 -144.767852 0.0470 BFGS: 189 13:24:29 -144.767857 0.0480 BFGS: 190 13:24:30 -144.767860 0.0485 BFGS: 191 13:24:30 -144.767860 0.0484 BFGS: 192 13:24:30 -144.767861 0.0491 BFGS: 193 13:24:30 -144.767861 0.0497 BFGS: 194 13:24:30 -144.767861 0.0502 BFGS: 195 13:24:30 -144.767861 0.0501 BFGS: 196 13:24:30 -144.767861 0.0496 BFGS: 197 13:24:30 -144.767862 0.0491 BFGS: 198 13:24:30 -144.767862 0.0479 BFGS: 199 13:24:30 -144.767864 0.0462 BFGS: 200 13:24:30 -144.767868 0.0447 BFGS: 201 13:24:30 -144.767878 0.0433 BFGS: 202 13:24:30 -144.767906 0.0483 BFGS: 203 13:24:30 -144.767978 0.0563 BFGS: 204 13:24:30 -144.768163 0.0692 BFGS: 205 13:24:30 -144.768635 0.0889 BFGS: 206 13:24:30 -144.769789 0.1167 BFGS: 207 13:24:30 -144.771511 0.1355 BFGS: 208 13:24:30 -144.773427 0.1422 BFGS: 209 13:24:30 -144.775439 0.1405 BFGS: 210 13:24:31 -144.777428 0.1332 BFGS: 211 13:24:31 -144.779291 0.1224 BFGS: 212 13:24:31 -144.780963 0.1100 BFGS: 213 13:24:31 -144.782420 0.0974 BFGS: 214 13:24:31 -144.783675 0.0854 BFGS: 215 13:24:31 -144.784756 0.0747 BFGS: 216 13:24:31 -144.785701 0.0652 BFGS: 217 13:24:31 -144.786539 0.0568 BFGS: 218 13:24:31 -144.787292 0.0492 BFGS: 219 13:24:31 -144.787967 0.0420 BFGS: 220 13:24:31 -144.788562 0.0348 BFGS: 221 13:24:31 -144.789058 0.0270 BFGS: 222 13:24:31 -144.789384 0.0178 BFGS: 223 13:24:31 -144.789382 0.0052 BFGS: 224 13:24:32 -144.789406 0.0065 BFGS: 225 13:24:32 -144.789409 0.0075 BFGS: 226 13:24:32 -144.789414 0.0033 BFGS: 227 13:24:32 -144.789415 0.0024 BFGS: 228 13:24:32 -144.789416 0.0005 BFGS: 229 13:24:32 -144.789416 0.0002 BFGS: 230 13:24:32 -144.789416 0.0000 BFGS: 231 13:24:32 -144.789416 0.0000 BFGS: 232 13:24:32 -144.789416 0.0000 BFGS: 233 13:24:32 -144.789416 0.0000 BFGS: 234 13:24:32 -144.789416 0.0000 BFGS: 235 13:24:32 -144.789416 0.0000 Minimization converged after 235 steps. Maximum force component: 3.0346378792549086e-09 eV/Angstrom Maximum stress component: 4.616201833034111e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 9.85616294e-01 3.81161642e-01] [0.00000000e+00 1.43837060e-02 8.81161642e-01] [1.14845798e-34 9.85616294e-01 1.18838358e-01] [8.68807875e-35 1.43837060e-02 6.18838358e-01] [5.00000000e-01 4.85616294e-01 3.81161642e-01] [5.00000000e-01 5.14383706e-01 8.81161642e-01] [5.00000000e-01 4.85616294e-01 1.18838358e-01] [5.00000000e-01 5.14383706e-01 6.18838358e-01] [4.05251677e-36 4.16969682e-01 2.50000000e-01] [0.00000000e+00 5.83030318e-01 7.50000000e-01] [5.00000000e-01 9.16969682e-01 2.50000000e-01] [5.00000000e-01 8.30303180e-02 7.50000000e-01] [0.00000000e+00 8.11993880e-01 9.04567200e-01] [0.00000000e+00 1.88006120e-01 4.04567200e-01] [0.00000000e+00 8.11993880e-01 5.95432800e-01] [1.36498771e-35 1.88006120e-01 9.54328001e-02] [5.00000000e-01 3.11993880e-01 9.04567200e-01] [5.00000000e-01 6.88006120e-01 4.04567200e-01] [5.00000000e-01 3.11993880e-01 5.95432800e-01] [5.00000000e-01 6.88006120e-01 9.54328001e-02] [1.07869974e-36 6.06424883e-01 2.50000000e-01] [2.13223655e-36 3.93575117e-01 7.50000000e-01] [5.00000000e-01 1.06424883e-01 2.50000000e-01] [5.00000000e-01 8.93575117e-01 7.50000000e-01] [1.52722430e-36 7.91493425e-01 2.50000000e-01] [0.00000000e+00 2.08506575e-01 7.50000000e-01] [5.00000000e-01 2.91493425e-01 2.50000000e-01] [5.00000000e-01 7.08506575e-01 7.50000000e-01] [0.00000000e+00 6.54688122e-01 9.52569516e-01] [0.00000000e+00 3.45311878e-01 4.52569516e-01] [1.20991429e-35 6.54688122e-01 5.47430484e-01] [0.00000000e+00 3.45311878e-01 4.74304841e-02] [5.00000000e-01 1.54688122e-01 9.52569516e-01] [5.00000000e-01 8.45311878e-01 4.52569516e-01] [5.00000000e-01 1.54688122e-01 5.47430484e-01] [5.00000000e-01 8.45311878e-01 4.74304841e-02]] cellpar = Cell([[3.477158674188917, -9.696110580136387e-37, 0.0], [2.547190525896566e-38, 13.840925732393176, 0.0], [0.0, 0.0, 11.003722584165505]]) forces = [[ 5.58474267e-48 3.03463788e-09 -1.86023888e-09] [-5.58474267e-48 -3.03463788e-09 -1.86023888e-09] [ 1.71437159e-31 3.03463788e-09 1.86023888e-09] [-1.71437159e-31 -3.03463788e-09 1.86023888e-09] [ 5.58474267e-48 3.03463788e-09 -1.86023888e-09] [-5.58474267e-48 -3.03463788e-09 -1.86023888e-09] [ 1.71437159e-31 3.03463788e-09 1.86023888e-09] [-1.71437159e-31 -3.03463788e-09 1.86023888e-09] [-1.71437159e-31 2.29595343e-10 -4.34020328e-30] [ 1.71437159e-31 -2.29595343e-10 4.34020328e-30] [-3.42874317e-31 2.29595343e-10 0.00000000e+00] [ 3.42874317e-31 -2.29595343e-10 0.00000000e+00] [-1.71437159e-31 3.67485448e-10 2.95650685e-11] [-6.76295407e-49 -3.67485448e-10 2.95650685e-11] [ 1.71437159e-31 3.67485448e-10 -2.95650685e-11] [ 8.57185794e-32 -3.67485448e-10 -2.95650685e-11] [-1.71437159e-31 3.67485448e-10 2.95650685e-11] [ 8.57185794e-32 -3.67485448e-10 2.95650685e-11] [-2.57155738e-31 3.67485448e-10 -2.95650685e-11] [ 1.71437159e-31 -3.67485448e-10 -2.95650685e-11] [-1.31371097e-48 -7.13844362e-10 0.00000000e+00] [ 1.31371097e-48 7.13844362e-10 6.78156762e-32] [-2.14296448e-32 -7.13844362e-10 0.00000000e+00] [ 1.31371097e-48 7.13844362e-10 0.00000000e+00] [-5.46155212e-49 -2.96769859e-10 8.47695953e-32] [ 5.46155212e-49 2.96769859e-10 0.00000000e+00] [-5.46155212e-49 -2.96769859e-10 6.78156762e-32] [ 5.46155212e-49 2.96769859e-10 0.00000000e+00] [ 3.01934887e-48 1.64065401e-09 -1.82813406e-10] [-1.71437159e-31 -1.64065401e-09 -1.82813406e-10] [ 8.57185794e-32 1.64065401e-09 1.82813406e-10] [-1.71437159e-31 -1.64065401e-09 1.82813406e-10] [ 1.71437159e-31 1.64065401e-09 -1.82813406e-10] [-1.71437159e-31 -1.64065401e-09 -1.82813406e-10] [ 3.01934887e-48 1.64065401e-09 1.82813406e-10] [-3.01934887e-48 -1.64065401e-09 1.82813406e-10]] stress = [-2.44487840e-12 -1.07320857e-11 4.61620183e-11 0.00000000e+00 0.00000000e+00 -2.04890017e-33] energy per atom = -4.021928218351791 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0