element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 00:16:29 -210.084917 0.355662 BFGS: 1 00:16:29 -210.116108 0.156398 BFGS: 2 00:16:30 -210.128354 0.100922 BFGS: 3 00:16:30 -210.132161 0.096334 BFGS: 4 00:16:30 -210.133265 0.093735 BFGS: 5 00:16:31 -210.134108 0.090788 BFGS: 6 00:16:31 -210.135573 0.084424 BFGS: 7 00:16:32 -210.138585 0.090034 BFGS: 8 00:16:32 -210.143477 0.112850 BFGS: 9 00:16:32 -210.148181 0.084033 BFGS: 10 00:16:33 -210.150013 0.027862 BFGS: 11 00:16:33 -210.150242 0.003052 BFGS: 12 00:16:33 -210.150251 0.000190 BFGS: 13 00:16:34 -210.150251 0.000021 BFGS: 14 00:16:34 -210.150251 0.000002 BFGS: 15 00:16:35 -210.150251 0.000000 BFGS: 16 00:16:35 -210.150251 0.000000 BFGS: 17 00:16:35 -210.150251 0.000000 Minimization converged after 17 steps. Maximum force component: 1.6018173604655707e-09 eV/Angstrom Maximum stress component: 5.960096196244506e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.49700714e-37 5.00000000e-01 2.50000000e-01] [2.13156309e-36 5.00000000e-01 7.50000000e-01] [6.83729946e-01 6.83729946e-01 6.83729946e-01] [3.16270054e-01 3.16270054e-01 6.83729946e-01] [3.16270054e-01 6.83729946e-01 3.16270054e-01] [6.83729946e-01 3.16270054e-01 3.16270054e-01] [1.83729946e-01 1.83729946e-01 8.16270054e-01] [8.16270054e-01 8.16270054e-01 8.16270054e-01] [1.83729946e-01 8.16270054e-01 1.83729946e-01] [8.16270054e-01 1.83729946e-01 1.83729946e-01] [3.16270054e-01 3.16270054e-01 3.16270054e-01] [6.83729946e-01 6.83729946e-01 3.16270054e-01] [6.83729946e-01 3.16270054e-01 6.83729946e-01] [3.16270054e-01 6.83729946e-01 6.83729946e-01] [8.16270054e-01 8.16270054e-01 1.83729946e-01] [1.83729946e-01 1.83729946e-01 1.83729946e-01] [8.16270054e-01 1.83729946e-01 8.16270054e-01] [1.83729946e-01 8.16270054e-01 8.16270054e-01] [0.00000000e+00 3.06868795e-01 1.17673651e-01] [0.00000000e+00 6.93131205e-01 1.17673651e-01] [2.30888040e-37 3.06868795e-01 8.82326349e-01] [0.00000000e+00 6.93131205e-01 8.82326349e-01] [1.17673651e-01 0.00000000e+00 3.06868795e-01] [1.17673651e-01 5.66533387e-35 6.93131205e-01] [8.82326349e-01 0.00000000e+00 3.06868795e-01] [8.82326349e-01 5.66533387e-35 6.93131205e-01] [3.06868795e-01 1.17673651e-01 2.36055578e-36] [6.93131205e-01 1.17673651e-01 2.36055578e-36] [3.06868795e-01 8.82326349e-01 0.00000000e+00] [6.93131205e-01 8.82326349e-01 0.00000000e+00] [8.06868795e-01 5.00000000e-01 3.82326349e-01] [1.93131205e-01 5.00000000e-01 3.82326349e-01] [8.06868795e-01 5.00000000e-01 6.17673651e-01] [1.93131205e-01 5.00000000e-01 6.17673651e-01] [5.00000000e-01 6.17673651e-01 1.93131205e-01] [5.00000000e-01 6.17673651e-01 8.06868795e-01] [5.00000000e-01 3.82326349e-01 1.93131205e-01] [5.00000000e-01 3.82326349e-01 8.06868795e-01] [6.17673651e-01 8.06868795e-01 5.00000000e-01] [6.17673651e-01 1.93131205e-01 5.00000000e-01] [3.82326349e-01 8.06868795e-01 5.00000000e-01] [3.82326349e-01 1.93131205e-01 5.00000000e-01]] cellpar = Cell([[10.198498379167264, -2.4481374813340002e-32, 1.1342247245451868e-32], [-5.80244187544154e-32, 10.198498379167264, -1.7766304100495987e-18], [5.554745009430376e-32, -1.7766304100496484e-18, 10.198498379167264]]) forces = [[ 2.77940873e-63 -1.67608264e-31 3.35216528e-31] [-4.76804120e-64 8.38041319e-32 -1.45991070e-50] [ 3.35216528e-31 -8.38041319e-32 -4.19020660e-31] [-2.03539973e-65 8.38041319e-32 8.38041319e-32] [-3.35216528e-31 3.35216528e-31 -8.38041319e-32] [ 4.56450123e-64 -1.45991070e-50 8.38041319e-32] [ 8.19847841e-10 8.19847841e-10 8.19847841e-10] [-8.19847841e-10 -8.19847841e-10 8.19847841e-10] [-8.19847841e-10 8.19847841e-10 -8.19847841e-10] [ 8.19847841e-10 -8.19847841e-10 -8.19847841e-10] [ 8.19847841e-10 8.19847841e-10 -8.19847841e-10] [-8.19847841e-10 -8.19847841e-10 -8.19847841e-10] [ 8.19847841e-10 -8.19847841e-10 8.19847841e-10] [-8.19847841e-10 8.19847841e-10 8.19847841e-10] [-8.19847841e-10 -8.19847841e-10 -8.19847841e-10] [ 8.19847841e-10 8.19847841e-10 -8.19847841e-10] [ 8.19847841e-10 -8.19847841e-10 8.19847841e-10] [-8.19847841e-10 8.19847841e-10 8.19847841e-10] [-8.19847841e-10 -8.19847841e-10 8.19847841e-10] [ 8.19847841e-10 8.19847841e-10 8.19847841e-10] [-8.19847841e-10 8.19847841e-10 -8.19847841e-10] [ 8.19847841e-10 -8.19847841e-10 -8.19847841e-10] [ 1.67608264e-31 -1.03078675e-10 1.60181736e-09] [ 1.67608264e-31 1.03078675e-10 1.60181736e-09] [ 8.38041319e-31 -1.03078675e-10 -1.60181736e-09] [-8.38041319e-31 1.03078675e-10 -1.60181736e-09] [ 1.60181736e-09 1.86272638e-29 -1.03078675e-10] [ 1.60181736e-09 -1.74540059e-29 1.03078675e-10] [-1.60181736e-09 1.87948720e-29 -1.03078675e-10] [-1.60181736e-09 -1.86272638e-29 1.03078675e-10] [-1.03078675e-10 1.60181736e-09 -2.78541926e-28] [ 1.03078675e-10 1.60181736e-09 -2.78206709e-28] [-1.03078675e-10 -1.60181736e-09 2.79547575e-28] [ 1.03078675e-10 -1.60181736e-09 2.78877142e-28] [-1.03078675e-10 2.80050400e-28 -1.60181736e-09] [ 1.03078675e-10 2.79379967e-28 -1.60181736e-09] [-1.03078675e-10 -2.78039101e-28 1.60181736e-09] [ 1.03078675e-10 -2.79379967e-28 1.60181736e-09] [-3.35216528e-31 1.60181736e-09 1.03078675e-10] [ 3.35216528e-31 1.60181736e-09 -1.03078675e-10] [ 9.67498108e-42 -1.60181736e-09 1.03078675e-10] [ 3.35216528e-31 -1.60181736e-09 -1.03078675e-10] [ 1.60181736e-09 -1.03078675e-10 1.89624803e-29] [ 1.60181736e-09 1.03078675e-10 -1.79568307e-29] [-1.60181736e-09 -1.03078675e-10 1.86272638e-29] [-1.60181736e-09 1.03078675e-10 -1.79568307e-29]] stress = [ 5.96009620e-12 5.96009620e-12 5.96009620e-12 -2.15022177e-27 -3.16021572e-34 8.00302253e-50] energy per atom = -4.56848372107118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0