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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 13:23:45 -125.545634 3.8112 BFGS: 1 13:23:45 -127.420516 3.5102 BFGS: 2 13:23:46 -129.183499 3.8683 BFGS: 3 13:23:46 -130.784827 3.8274 BFGS: 4 13:23:46 -131.635359 2.8145 BFGS: 5 13:23:46 -132.146598 2.8522 BFGS: 6 13:23:46 -132.595549 2.8732 BFGS: 7 13:23:46 -133.017170 2.8714 BFGS: 8 13:23:46 -133.427362 2.8527 BFGS: 9 13:23:46 -133.831186 2.8314 BFGS: 10 13:23:46 -134.233587 2.8168 BFGS: 11 13:23:46 -134.640151 2.8130 BFGS: 12 13:23:46 -135.070342 2.8229 BFGS: 13 13:23:46 -135.554577 2.8456 BFGS: 14 13:23:46 -136.115782 2.8618 BFGS: 15 13:23:46 -136.670839 2.7439 BFGS: 16 13:23:47 -137.025179 2.5813 BFGS: 17 13:23:47 -137.306936 2.4508 BFGS: 18 13:23:47 -137.567767 2.3441 BFGS: 19 13:23:47 -137.815231 2.2511 BFGS: 20 13:23:47 -138.051562 2.1657 BFGS: 21 13:23:47 -138.277850 2.0848 BFGS: 22 13:23:47 -138.494776 2.0069 BFGS: 23 13:23:47 -138.702840 1.9313 BFGS: 24 13:23:47 -138.902443 1.8576 BFGS: 25 13:23:47 -139.093916 1.7858 BFGS: 26 13:23:47 -139.277549 1.7156 BFGS: 27 13:23:47 -139.453599 1.6470 BFGS: 28 13:23:47 -139.622305 1.5800 BFGS: 29 13:23:47 -139.783897 1.5148 BFGS: 30 13:23:47 -139.938602 1.4511 BFGS: 31 13:23:47 -140.086649 1.3893 BFGS: 32 13:23:47 -140.228273 1.3291 BFGS: 33 13:23:48 -140.363710 1.2707 BFGS: 34 13:23:48 -140.493197 1.2141 BFGS: 35 13:23:48 -140.616965 1.1592 BFGS: 36 13:23:48 -140.735226 1.1059 BFGS: 37 13:23:48 -140.848164 1.0541 BFGS: 38 13:23:48 -140.955923 1.0037 BFGS: 39 13:23:48 -141.058605 0.9543 BFGS: 40 13:23:48 -141.156271 0.9058 BFGS: 41 13:23:48 -141.248959 0.8578 BFGS: 42 13:23:48 -141.336696 0.8101 BFGS: 43 13:23:49 -141.419522 0.7626 BFGS: 44 13:23:49 -141.497484 0.7148 BFGS: 45 13:23:49 -141.570396 0.6658 BFGS: 46 13:23:49 -141.638304 0.6163 BFGS: 47 13:23:49 -141.701061 0.5673 BFGS: 48 13:23:49 -141.758625 0.5309 BFGS: 49 13:23:49 -141.811308 0.5092 BFGS: 50 13:23:49 -141.859341 0.4878 BFGS: 51 13:23:49 -141.902867 0.4663 BFGS: 52 13:23:49 -141.941985 0.4448 BFGS: 53 13:23:50 -141.976807 0.4230 BFGS: 54 13:23:50 -142.007487 0.4005 BFGS: 55 13:23:50 -142.034235 0.3772 BFGS: 56 13:23:50 -142.057310 0.3528 BFGS: 57 13:23:50 -142.076994 0.3272 BFGS: 58 13:23:50 -142.093576 0.3347 BFGS: 59 13:23:50 -142.107347 0.3455 BFGS: 60 13:23:51 -142.118608 0.3547 BFGS: 61 13:23:51 -142.127707 0.3626 BFGS: 62 13:23:51 -142.135106 0.3693 BFGS: 63 13:23:51 -142.141501 0.3750 BFGS: 64 13:23:51 -142.147927 0.3810 BFGS: 65 13:23:52 -142.155597 0.3901 BFGS: 66 13:23:52 -142.165261 0.4064 BFGS: 67 13:23:52 -142.176367 0.4314 BFGS: 68 13:23:52 -142.196368 0.4730 BFGS: 69 13:23:53 -142.243783 0.6423 BFGS: 70 13:23:53 -142.345293 0.9120 BFGS: 71 13:23:53 -142.503564 0.9528 BFGS: 72 13:23:53 -142.666867 0.7786 BFGS: 73 13:23:53 -142.806964 0.6594 BFGS: 74 13:23:53 -142.922938 0.6340 BFGS: 75 13:23:53 -143.018084 0.6126 BFGS: 76 13:23:53 -143.095894 0.5956 BFGS: 77 13:23:54 -143.159690 0.5827 BFGS: 78 13:23:54 -143.212467 0.5736 BFGS: 79 13:23:54 -143.256808 0.5675 BFGS: 80 13:23:54 -143.294859 0.5635 BFGS: 81 13:23:54 -143.328356 0.5605 BFGS: 82 13:23:54 -143.358652 0.5577 BFGS: 83 13:23:54 -143.386773 0.5544 BFGS: 84 13:23:54 -143.413480 0.5502 BFGS: 85 13:23:54 -143.439293 0.5444 BFGS: 86 13:23:55 -143.464590 0.5450 BFGS: 87 13:23:55 -143.489593 0.5403 BFGS: 88 13:23:55 -143.514391 0.5302 BFGS: 89 13:23:55 -143.538987 0.5148 BFGS: 90 13:23:55 -143.563358 0.4970 BFGS: 91 13:23:55 -143.587489 0.4835 BFGS: 92 13:23:56 -143.611378 0.4688 BFGS: 93 13:23:56 -143.635041 0.4529 BFGS: 94 13:23:56 -143.658500 0.4361 BFGS: 95 13:23:56 -143.681772 0.4186 BFGS: 96 13:23:56 -143.704866 0.4144 BFGS: 97 13:23:56 -143.727781 0.4160 BFGS: 98 13:23:56 -143.750504 0.4155 BFGS: 99 13:23:56 -143.773015 0.4129 BFGS: 100 13:23:57 -143.795285 0.4166 BFGS: 101 13:23:57 -143.817281 0.4210 BFGS: 102 13:23:57 -143.838965 0.4251 BFGS: 103 13:23:57 -143.860301 0.4288 BFGS: 104 13:23:57 -143.881252 0.4320 BFGS: 105 13:23:58 -143.901787 0.4347 BFGS: 106 13:23:58 -143.921880 0.4369 BFGS: 107 13:23:58 -143.941510 0.4385 BFGS: 108 13:23:58 -143.960663 0.4396 BFGS: 109 13:23:58 -143.979327 0.4401 BFGS: 110 13:23:58 -143.997498 0.4400 BFGS: 111 13:23:58 -144.015172 0.4393 BFGS: 112 13:23:58 -144.032347 0.4381 BFGS: 113 13:23:58 -144.049024 0.4362 BFGS: 114 13:23:58 -144.065204 0.4338 BFGS: 115 13:23:59 -144.080893 0.4307 BFGS: 116 13:23:59 -144.096105 0.4270 BFGS: 117 13:23:59 -144.110865 0.4225 BFGS: 118 13:23:59 -144.125215 0.4172 BFGS: 119 13:23:59 -144.139212 0.4109 BFGS: 120 13:23:59 -144.152997 0.4056 BFGS: 121 13:23:59 -144.166301 0.4010 BFGS: 122 13:24:00 -144.179204 0.3969 BFGS: 123 13:24:00 -144.191873 0.3935 BFGS: 124 13:24:00 -144.204431 0.3908 BFGS: 125 13:24:00 -144.216952 0.3887 BFGS: 126 13:24:00 -144.229481 0.3871 BFGS: 127 13:24:00 -144.241985 0.3853 BFGS: 128 13:24:00 -144.254321 0.3822 BFGS: 129 13:24:00 -144.266484 0.3784 BFGS: 130 13:24:00 -144.278451 0.3739 BFGS: 131 13:24:00 -144.290307 0.3685 BFGS: 132 13:24:00 -144.302371 0.3620 BFGS: 133 13:24:00 -144.315296 0.3541 BFGS: 134 13:24:01 -144.329930 0.3442 BFGS: 135 13:24:01 -144.347027 0.3317 BFGS: 136 13:24:01 -144.365104 0.3178 BFGS: 137 13:24:01 -144.384290 0.3032 BFGS: 138 13:24:01 -144.404566 0.2952 BFGS: 139 13:24:01 -144.425779 0.2840 BFGS: 140 13:24:01 -144.447692 0.2894 BFGS: 141 13:24:01 -144.470024 0.2968 BFGS: 142 13:24:01 -144.492491 0.3004 BFGS: 143 13:24:01 -144.514828 0.3007 BFGS: 144 13:24:01 -144.536796 0.2979 BFGS: 145 13:24:01 -144.558183 0.2922 BFGS: 146 13:24:02 -144.578795 0.2837 BFGS: 147 13:24:02 -144.598456 0.2726 BFGS: 148 13:24:02 -144.617002 0.2590 BFGS: 149 13:24:02 -144.634283 0.2428 BFGS: 150 13:24:02 -144.650159 0.2241 BFGS: 151 13:24:02 -144.664499 0.2029 BFGS: 152 13:24:02 -144.677180 0.1790 BFGS: 153 13:24:02 -144.688088 0.1523 BFGS: 154 13:24:02 -144.697121 0.1226 BFGS: 155 13:24:02 -144.704180 0.0895 BFGS: 156 13:24:02 -144.709220 0.0699 BFGS: 157 13:24:02 -144.712221 0.0896 BFGS: 158 13:24:03 -144.713398 0.0938 BFGS: 159 13:24:03 -144.714527 0.0845 BFGS: 160 13:24:03 -144.716854 0.0940 BFGS: 161 13:24:03 -144.718949 0.0969 BFGS: 162 13:24:04 -144.721337 0.0874 BFGS: 163 13:24:04 -144.724368 0.0975 BFGS: 164 13:24:04 -144.728738 0.1372 BFGS: 165 13:24:05 -144.734299 0.1919 BFGS: 166 13:24:05 -144.740776 0.2132 BFGS: 167 13:24:06 -144.747238 0.1821 BFGS: 168 13:24:07 -144.750415 0.1396 BFGS: 169 13:24:07 -144.752018 0.1090 BFGS: 170 13:24:08 -144.753482 0.0891 BFGS: 171 13:24:09 -144.754651 0.1112 BFGS: 172 13:24:09 -144.756825 0.1272 BFGS: 173 13:24:10 -144.758836 0.1023 BFGS: 174 13:24:10 -144.760436 0.0866 BFGS: 175 13:24:10 -144.761880 0.0796 BFGS: 176 13:24:11 -144.763338 0.0734 BFGS: 177 13:24:11 -144.764787 0.0669 BFGS: 178 13:24:12 -144.765890 0.0543 BFGS: 179 13:24:12 -144.766486 0.0463 BFGS: 180 13:24:12 -144.766841 0.0429 BFGS: 181 13:24:13 -144.767081 0.0396 BFGS: 182 13:24:13 -144.767349 0.0325 BFGS: 183 13:24:13 -144.767482 0.0302 BFGS: 184 13:24:14 -144.767781 0.0423 BFGS: 185 13:24:14 -144.767805 0.0422 BFGS: 186 13:24:14 -144.767825 0.0441 BFGS: 187 13:24:15 -144.767829 0.0446 BFGS: 188 13:24:15 -144.767843 0.0470 BFGS: 189 13:24:15 -144.767847 0.0478 BFGS: 190 13:24:16 -144.767849 0.0483 BFGS: 191 13:24:16 -144.767850 0.0482 BFGS: 192 13:24:17 -144.767850 0.0493 BFGS: 193 13:24:17 -144.767850 0.0498 BFGS: 194 13:24:17 -144.767850 0.0503 BFGS: 195 13:24:18 -144.767851 0.0502 BFGS: 196 13:24:18 -144.767851 0.0497 BFGS: 197 13:24:19 -144.767851 0.0490 BFGS: 198 13:24:19 -144.767852 0.0477 BFGS: 199 13:24:20 -144.767854 0.0457 BFGS: 200 13:24:20 -144.767859 0.0438 BFGS: 201 13:24:20 -144.767874 0.0443 BFGS: 202 13:24:21 -144.767912 0.0501 BFGS: 203 13:24:21 -144.768010 0.0595 BFGS: 204 13:24:21 -144.768264 0.0743 BFGS: 205 13:24:22 -144.768902 0.0965 BFGS: 206 13:24:22 -144.770431 0.1262 BFGS: 207 13:24:22 -144.772198 0.1399 BFGS: 208 13:24:23 -144.774153 0.1428 BFGS: 209 13:24:23 -144.776171 0.1386 BFGS: 210 13:24:24 -144.778127 0.1296 BFGS: 211 13:24:24 -144.779927 0.1180 BFGS: 212 13:24:24 -144.781522 0.1054 BFGS: 213 13:24:25 -144.782903 0.0932 BFGS: 214 13:24:25 -144.784093 0.0819 BFGS: 215 13:24:25 -144.785124 0.0718 BFGS: 216 13:24:26 -144.786031 0.0628 BFGS: 217 13:24:26 -144.786841 0.0549 BFGS: 218 13:24:26 -144.787570 0.0475 BFGS: 219 13:24:27 -144.788219 0.0404 BFGS: 220 13:24:27 -144.788780 0.0328 BFGS: 221 13:24:27 -144.789230 0.0243 BFGS: 222 13:24:28 -144.789186 0.0295 BFGS: 223 13:24:28 -144.789354 0.0062 BFGS: 224 13:24:28 -144.789407 0.0069 BFGS: 225 13:24:28 -144.789410 0.0057 BFGS: 226 13:24:29 -144.789413 0.0038 BFGS: 227 13:24:29 -144.789415 0.0022 BFGS: 228 13:24:29 -144.789416 0.0005 BFGS: 229 13:24:29 -144.789416 0.0001 BFGS: 230 13:24:30 -144.789416 0.0000 BFGS: 231 13:24:30 -144.789416 0.0000 BFGS: 232 13:24:31 -144.789416 0.0000 BFGS: 233 13:24:31 -144.789416 0.0000 BFGS: 234 13:24:31 -144.789416 0.0000 BFGS: 235 13:24:31 -144.789416 0.0000 Minimization converged after 235 steps. Maximum force component: 3.88723009857317e-09 eV/Angstrom Maximum stress component: 1.0998146893640875e-10 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] [5.31793644e-35 9.85616294e-01 1.18838358e-01] [5.59531638e-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] [0.00000000e+00 4.16969682e-01 2.50000000e-01] [2.87729793e-36 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] [0.00000000e+00 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] [6.48662808e-37 6.06424883e-01 2.50000000e-01] [0.00000000e+00 3.93575117e-01 7.50000000e-01] [5.00000000e-01 1.06424883e-01 2.50000000e-01] [5.00000000e-01 8.93575117e-01 7.50000000e-01] [8.87773741e-37 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] [2.43312981e-36 6.54688122e-01 9.52569516e-01] [3.35741964e-36 3.45311878e-01 4.52569516e-01] [0.00000000e+00 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([[3.4771586740442832, 1.5359721328590312e-35, 0.0], [6.927761753027819e-35, 13.84092573280803, 0.0], [0.0, 0.0, 11.003722584752838]]) forces = [[-6.20061951e-45 -1.23881734e-09 2.36021999e-09] [ 6.20061951e-45 1.23881734e-09 2.36021999e-09] [-6.20061951e-45 -1.23881734e-09 -2.36021999e-09] [ 6.20061951e-45 1.23881734e-09 -2.36021999e-09] [-6.20061951e-45 -1.23881734e-09 2.36021999e-09] [ 6.20061951e-45 1.23881734e-09 2.36021999e-09] [-6.20061951e-45 -1.23881734e-09 -2.36021999e-09] [ 6.20061951e-45 1.23881734e-09 -2.36021999e-09] [ 1.94566494e-44 3.88723010e-09 0.00000000e+00] [-1.94566494e-44 -3.88723010e-09 1.08505082e-30] [ 1.94566494e-44 3.88723010e-09 0.00000000e+00] [-1.94566494e-44 -3.88723010e-09 -4.34020328e-30] [-6.76964735e-47 -1.35250301e-11 5.42515265e-10] [ 6.76964735e-47 1.35250301e-11 5.42515265e-10] [-1.71437159e-31 -1.35250301e-11 -5.42515265e-10] [ 1.71437159e-31 1.35250301e-11 -5.42515265e-10] [-6.76964735e-47 -1.35250301e-11 5.42515265e-10] [ 6.76964735e-47 1.35250301e-11 5.42515265e-10] [-8.57185794e-32 -1.35250301e-11 -5.42515265e-10] [ 1.71437159e-31 1.35250301e-11 -5.42515265e-10] [-1.71437159e-31 -9.90048365e-10 -1.35631352e-31] [ 1.71437159e-31 9.90048365e-10 6.78156762e-32] [-8.57185794e-32 -9.90048365e-10 0.00000000e+00] [ 8.57185794e-32 9.90048365e-10 8.47695953e-33] [ 3.90792337e-45 7.80761220e-10 5.42525410e-31] [-3.90792337e-45 -7.80761220e-10 1.35631352e-31] [ 3.90792337e-45 7.80761220e-10 2.71262705e-31] [-3.90792337e-45 -7.80761220e-10 4.06894057e-31] [-3.78035788e-46 -7.55275001e-11 -7.13328410e-10] [ 3.78035788e-46 7.55275001e-11 -7.13328410e-10] [-3.78035788e-46 -7.55275001e-11 7.13328410e-10] [ 3.78035788e-46 7.55275001e-11 7.13328410e-10] [-3.78035788e-46 -7.55275001e-11 -7.13328410e-10] [ 3.78035788e-46 7.55275001e-11 -7.13328410e-10] [-3.78035788e-46 -7.55275001e-11 7.13328410e-10] [ 3.78035788e-46 7.55275001e-11 7.13328410e-10]] stress = [2.45409642e-12 1.09981469e-10 2.30292756e-11 0.00000000e+00 0.00000000e+00 5.12225043e-34] energy per atom = -4.021928218351793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0