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 19:02:43 -32.931644 3.040601 BFGS: 1 19:02:43 -33.528013 1.529598 BFGS: 2 19:02:43 -33.625675 1.290806 BFGS: 3 19:02:43 -33.751958 1.031077 BFGS: 4 19:02:43 -33.844439 0.865609 BFGS: 5 19:02:44 -33.919509 0.745205 BFGS: 6 19:02:44 -33.987879 0.642083 BFGS: 7 19:02:44 -34.058425 0.758948 BFGS: 8 19:02:44 -34.134538 0.926536 BFGS: 9 19:02:44 -34.305617 1.136799 BFGS: 10 19:02:44 -34.741371 0.804990 BFGS: 11 19:02:44 -34.824072 0.908337 BFGS: 12 19:02:44 -34.895234 0.797891 BFGS: 13 19:02:44 -34.960098 0.699781 BFGS: 14 19:02:44 -35.020678 0.610072 BFGS: 15 19:02:44 -35.077522 0.530659 BFGS: 16 19:02:44 -35.130774 0.498831 BFGS: 17 19:02:44 -35.180436 0.465711 BFGS: 18 19:02:44 -35.226437 0.431271 BFGS: 19 19:02:44 -35.268691 0.395377 BFGS: 20 19:02:44 -35.307106 0.357835 BFGS: 21 19:02:44 -35.341595 0.338364 BFGS: 22 19:02:44 -35.372068 0.325445 BFGS: 23 19:02:44 -35.398469 0.307388 BFGS: 24 19:02:44 -35.420850 0.285036 BFGS: 25 19:02:44 -35.439576 0.260197 BFGS: 26 19:02:44 -35.455824 0.299897 BFGS: 27 19:02:44 -35.471729 0.339728 BFGS: 28 19:02:44 -35.489114 0.357241 BFGS: 29 19:02:44 -35.510097 0.345909 BFGS: 30 19:02:45 -35.524048 0.310254 BFGS: 31 19:02:45 -35.535734 0.260196 BFGS: 32 19:02:45 -35.545068 0.255328 BFGS: 33 19:02:45 -35.557695 0.295602 BFGS: 34 19:02:45 -35.571278 0.320909 BFGS: 35 19:02:45 -35.584560 0.326779 BFGS: 36 19:02:45 -35.597277 0.321093 BFGS: 37 19:02:45 -35.609689 0.310707 BFGS: 38 19:02:45 -35.622415 0.298254 BFGS: 39 19:02:45 -35.635855 0.284182 BFGS: 40 19:02:45 -35.650151 0.281859 BFGS: 41 19:02:45 -35.665290 0.282231 BFGS: 42 19:02:45 -35.681144 0.275179 BFGS: 43 19:02:45 -35.697479 0.265031 BFGS: 44 19:02:45 -35.713900 0.252245 BFGS: 45 19:02:45 -35.729717 0.228544 BFGS: 46 19:02:45 -35.743619 0.191210 BFGS: 47 19:02:45 -35.754088 0.137195 BFGS: 48 19:02:45 -35.759891 0.164939 BFGS: 49 19:02:45 -35.762253 0.169526 BFGS: 50 19:02:45 -35.769299 0.159479 BFGS: 51 19:02:45 -35.773025 0.137096 BFGS: 52 19:02:45 -35.775680 0.116134 BFGS: 53 19:02:45 -35.780245 0.115731 BFGS: 54 19:02:46 -35.787163 0.097426 BFGS: 55 19:02:46 -35.792103 0.076992 BFGS: 56 19:02:46 -35.793695 0.069854 BFGS: 57 19:02:46 -35.794557 0.063658 BFGS: 58 19:02:46 -35.795170 0.061181 BFGS: 59 19:02:46 -35.795861 0.055963 BFGS: 60 19:02:46 -35.796426 0.050074 BFGS: 61 19:02:46 -35.796885 0.052744 BFGS: 62 19:02:46 -35.797532 0.058482 BFGS: 63 19:02:46 -35.798601 0.059041 BFGS: 64 19:02:46 -35.799889 0.046373 BFGS: 65 19:02:46 -35.800688 0.024434 BFGS: 66 19:02:46 -35.800914 0.017337 BFGS: 67 19:02:46 -35.800961 0.014814 BFGS: 68 19:02:46 -35.801001 0.011920 BFGS: 69 19:02:46 -35.801076 0.008381 BFGS: 70 19:02:46 -35.801151 0.006345 BFGS: 71 19:02:46 -35.801194 0.003676 BFGS: 72 19:02:46 -35.801204 0.001190 BFGS: 73 19:02:46 -35.801205 0.000368 BFGS: 74 19:02:46 -35.801206 0.000171 BFGS: 75 19:02:46 -35.801206 0.000036 BFGS: 76 19:02:46 -35.801206 0.000006 BFGS: 77 19:02:46 -35.801206 0.000000 BFGS: 78 19:02:47 -35.801206 0.000000 BFGS: 79 19:02:47 -35.801206 0.000000 Minimization converged after 79 steps. Maximum force component: 3.1330276042788874e-09 eV/Angstrom Maximum stress component: 1.6051341489624318e-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([[7.106691588382103, 6.519261399078181e-36, 0.0], [-6.215217141991314e-36, 3.6654163630933008, 0.0], [0.0, 0.0, 9.121781223655455]]) forces = [[ 7.39691135e-10 3.61437959e-31 -2.13054093e-09] [-7.39691135e-10 -1.44575184e-30 -2.13054093e-09] [-7.39691135e-10 -3.61437959e-31 2.13054093e-09] [ 7.39691135e-10 7.22875918e-31 2.13054093e-09] [ 2.75715773e-09 7.22875918e-31 -3.13302760e-09] [-2.75715773e-09 3.61437959e-31 -3.13302760e-09] [-2.75715773e-09 -2.52925454e-45 3.13302760e-09] [ 2.75715773e-09 -3.61437959e-31 3.13302760e-09] [-3.23223821e-10 -9.03594897e-32 1.78463835e-09] [ 3.23223821e-10 -1.80718979e-31 1.78463835e-09] [ 3.23223821e-10 2.96506546e-46 -1.78463835e-09] [-3.23223821e-10 -1.80718979e-31 -1.78463835e-09]] stress = [-1.11497029e-10 1.57194677e-11 -1.60513415e-10 0.00000000e+00 0.00000000e+00 -7.57093747e-33] 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