element(s): ['Al', 'Mg', 'Si'] AFLOW prototype label: ABC_oP12_62_c_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6081', '0.61008459', '1.2175512', '0.85816807', '0.93230529', '0.9657477', '0.32795127', '0.73889759', '0.6220295'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Si'] representative atom coordinates = [[0.85816807 0.25 0.93230529] [0.9657477 0.25 0.32795127] [0.73889759 0.25 0.6220295 ]] spacegroup = 62 cell = [[6.6081, 0, 0], [0, 4.0315, 0], [0, 0, 8.0457]] ========================================= Step Time Energy fmax BFGS: 0 11:18:04 -32.931644 3.0406 BFGS: 1 11:18:04 -33.528013 1.5296 BFGS: 2 11:18:04 -33.625675 1.2908 BFGS: 3 11:18:04 -33.751958 1.0311 BFGS: 4 11:18:04 -33.844439 0.8656 BFGS: 5 11:18:04 -33.919509 0.7452 BFGS: 6 11:18:04 -33.987879 0.6421 BFGS: 7 11:18:04 -34.058425 0.7589 BFGS: 8 11:18:04 -34.134538 0.9265 BFGS: 9 11:18:04 -34.305617 1.1368 BFGS: 10 11:18:04 -34.741371 0.8050 BFGS: 11 11:18:04 -34.824072 0.9083 BFGS: 12 11:18:05 -34.895234 0.7979 BFGS: 13 11:18:05 -34.960098 0.6998 BFGS: 14 11:18:05 -35.020678 0.6101 BFGS: 15 11:18:05 -35.077522 0.5307 BFGS: 16 11:18:05 -35.130774 0.4988 BFGS: 17 11:18:05 -35.180436 0.4657 BFGS: 18 11:18:05 -35.226437 0.4313 BFGS: 19 11:18:05 -35.268691 0.3954 BFGS: 20 11:18:05 -35.307106 0.3578 BFGS: 21 11:18:05 -35.341595 0.3384 BFGS: 22 11:18:05 -35.372068 0.3254 BFGS: 23 11:18:05 -35.398469 0.3074 BFGS: 24 11:18:05 -35.420850 0.2850 BFGS: 25 11:18:05 -35.439576 0.2602 BFGS: 26 11:18:05 -35.455824 0.2999 BFGS: 27 11:18:05 -35.471729 0.3397 BFGS: 28 11:18:05 -35.489114 0.3572 BFGS: 29 11:18:05 -35.510097 0.3459 BFGS: 30 11:18:05 -35.524048 0.3103 BFGS: 31 11:18:05 -35.535734 0.2602 BFGS: 32 11:18:05 -35.545068 0.2553 BFGS: 33 11:18:05 -35.557695 0.2956 BFGS: 34 11:18:05 -35.571278 0.3209 BFGS: 35 11:18:05 -35.584560 0.3268 BFGS: 36 11:18:05 -35.597277 0.3211 BFGS: 37 11:18:05 -35.609689 0.3107 BFGS: 38 11:18:05 -35.622415 0.2983 BFGS: 39 11:18:06 -35.635855 0.2842 BFGS: 40 11:18:06 -35.650151 0.2819 BFGS: 41 11:18:06 -35.665290 0.2822 BFGS: 42 11:18:06 -35.681144 0.2752 BFGS: 43 11:18:06 -35.697479 0.2650 BFGS: 44 11:18:06 -35.713900 0.2522 BFGS: 45 11:18:06 -35.729717 0.2285 BFGS: 46 11:18:06 -35.743619 0.1912 BFGS: 47 11:18:06 -35.754088 0.1372 BFGS: 48 11:18:06 -35.759891 0.1649 BFGS: 49 11:18:06 -35.762253 0.1695 BFGS: 50 11:18:06 -35.769299 0.1595 BFGS: 51 11:18:06 -35.773025 0.1371 BFGS: 52 11:18:06 -35.775680 0.1161 BFGS: 53 11:18:06 -35.780245 0.1157 BFGS: 54 11:18:06 -35.787163 0.0974 BFGS: 55 11:18:06 -35.792103 0.0770 BFGS: 56 11:18:06 -35.793695 0.0699 BFGS: 57 11:18:06 -35.794557 0.0637 BFGS: 58 11:18:06 -35.795170 0.0612 BFGS: 59 11:18:06 -35.795861 0.0560 BFGS: 60 11:18:06 -35.796426 0.0501 BFGS: 61 11:18:06 -35.796885 0.0527 BFGS: 62 11:18:06 -35.797532 0.0585 BFGS: 63 11:18:06 -35.798601 0.0590 BFGS: 64 11:18:06 -35.799889 0.0464 BFGS: 65 11:18:07 -35.800688 0.0244 BFGS: 66 11:18:07 -35.800914 0.0173 BFGS: 67 11:18:07 -35.800961 0.0148 BFGS: 68 11:18:07 -35.801001 0.0119 BFGS: 69 11:18:07 -35.801076 0.0084 BFGS: 70 11:18:07 -35.801151 0.0063 BFGS: 71 11:18:07 -35.801194 0.0037 BFGS: 72 11:18:07 -35.801204 0.0012 BFGS: 73 11:18:07 -35.801205 0.0004 BFGS: 74 11:18:07 -35.801206 0.0002 BFGS: 75 11:18:07 -35.801206 0.0000 BFGS: 76 11:18:07 -35.801206 0.0000 BFGS: 77 11:18:07 -35.801206 0.0000 BFGS: 78 11:18:07 -35.801206 0.0000 BFGS: 79 11:18:07 -35.801206 0.0000 Minimization converged after 79 steps. Maximum force component: 3.133024186439959e-09 eV/Angstrom Maximum stress component: 1.6051309302647567e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si'] basis = [[0.89378064 0.25 0.91102848] [0.60621936 0.75 0.41102848] [0.10621936 0.75 0.08897152] [0.39378064 0.25 0.58897152] [0.90942476 0.25 0.31351585] [0.59057524 0.75 0.81351585] [0.09057524 0.75 0.68648415] [0.40942476 0.25 0.18648415] [0.77994202 0.25 0.60011904] [0.72005798 0.75 0.10011904] [0.22005798 0.75 0.39988096] [0.27994202 0.25 0.89988096]] cellpar = Cell([[7.106691588382105, -1.4191203965453322e-35, 0.0], [1.3589408472172386e-36, 3.6654163630933008, 0.0], [0.0, 0.0, 9.121781223655457]]) forces = [[ 7.39693111e-10 1.80718979e-31 -2.13053994e-09] [-7.39693111e-10 1.80718979e-31 -2.13053994e-09] [-7.39693111e-10 -1.80718979e-31 2.13053994e-09] [ 7.39693111e-10 1.80718979e-31 2.13053994e-09] [ 2.75716498e-09 -5.50572514e-45 -3.13302419e-09] [-2.75716498e-09 5.50572514e-45 -3.13302419e-09] [-2.75716498e-09 5.50572514e-45 3.13302419e-09] [ 2.75716498e-09 7.22875918e-31 3.13302419e-09] [-3.23221779e-10 4.51797448e-32 1.78463095e-09] [ 3.23221779e-10 4.51797448e-32 1.78463095e-09] [ 3.23221779e-10 -4.51797448e-32 -1.78463095e-09] [-3.23221779e-10 -4.51797448e-32 -1.78463095e-09]] stress = [-1.11496885e-10 1.57195445e-11 -1.60513093e-10 0.00000000e+00 0.00000000e+00 4.28874439e-47] energy per atom = -2.9834337962095123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0