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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 14:21:42 -210.084917 0.3557 BFGS: 1 14:21:42 -210.116108 0.1564 BFGS: 2 14:21:42 -210.128354 0.1009 BFGS: 3 14:21:42 -210.132161 0.0963 BFGS: 4 14:21:42 -210.133265 0.0937 BFGS: 5 14:21:43 -210.134108 0.0908 BFGS: 6 14:21:43 -210.135573 0.0844 BFGS: 7 14:21:44 -210.138585 0.0900 BFGS: 8 14:21:44 -210.143477 0.1128 BFGS: 9 14:21:45 -210.148181 0.0840 BFGS: 10 14:21:45 -210.150013 0.0279 BFGS: 11 14:21:46 -210.150242 0.0031 BFGS: 12 14:21:46 -210.150251 0.0002 BFGS: 13 14:21:47 -210.150251 0.0000 BFGS: 14 14:21:47 -210.150251 0.0000 BFGS: 15 14:21:47 -210.150251 0.0000 BFGS: 16 14:21:48 -210.150251 0.0000 BFGS: 17 14:21:48 -210.150251 0.0000 Minimization converged after 17 steps. Maximum force component: 1.601768763922115e-09 eV/Angstrom Maximum stress component: 5.9600038422710686e-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 7.08166734e-36] [5.00000000e-01 7.50000000e-01 2.36055578e-35] [2.14691298e-48 5.00000000e-01 2.50000000e-01] [0.00000000e+00 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] [2.36565069e-38 3.06868795e-01 1.17673651e-01] [2.93677628e-38 6.93131205e-01 1.17673651e-01] [0.00000000e+00 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 2.83266694e-35 6.93131205e-01] [8.82326349e-01 4.72111156e-36 3.06868795e-01] [8.82326349e-01 1.88844462e-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([[10.198498379167253, 1.9401932168144761e-32, 2.0451237181415765e-32], [1.0141043050825355e-31, 10.198498379167253, -4.756632599991729e-19], [-3.2523942564866437e-32, -4.756632599991232e-19, 10.198498379167253]]) forces = [[-1.46657231e-31 1.67608264e-31 1.51894989e-31] [-6.70433055e-31 -1.67608264e-31 -3.19503253e-31] [ 1.25706198e-31 6.70433055e-31 1.67608264e-31] [-3.03789978e-31 1.46657231e-31 -1.67608264e-31] [ 1.67608264e-31 2.51412396e-31 4.50447209e-31] [-1.67608264e-31 -2.51412396e-31 1.17260047e-50] [ 8.19887426e-10 8.19887426e-10 8.19887426e-10] [-8.19887426e-10 -8.19887426e-10 8.19887426e-10] [-8.19887426e-10 8.19887426e-10 -8.19887426e-10] [ 8.19887426e-10 -8.19887426e-10 -8.19887426e-10] [ 8.19887426e-10 8.19887426e-10 -8.19887426e-10] [-8.19887426e-10 -8.19887426e-10 -8.19887426e-10] [ 8.19887426e-10 -8.19887426e-10 8.19887426e-10] [-8.19887426e-10 8.19887426e-10 8.19887426e-10] [-8.19887426e-10 -8.19887426e-10 -8.19887426e-10] [ 8.19887426e-10 8.19887426e-10 -8.19887426e-10] [ 8.19887426e-10 -8.19887426e-10 8.19887426e-10] [-8.19887426e-10 8.19887426e-10 8.19887426e-10] [-8.19887426e-10 -8.19887426e-10 8.19887426e-10] [ 8.19887426e-10 8.19887426e-10 8.19887426e-10] [-8.19887426e-10 8.19887426e-10 -8.19887426e-10] [ 8.19887426e-10 -8.19887426e-10 -8.19887426e-10] [-6.13305440e-42 -1.03067406e-10 1.60176876e-09] [ 1.67608264e-31 1.03067406e-10 1.60176876e-09] [ 5.02824791e-31 -1.03067406e-10 -1.60176876e-09] [ 6.13305440e-42 1.03067406e-10 -1.60176876e-09] [ 1.60176876e-09 4.47190083e-30 -1.03067406e-10] [ 1.60176876e-09 -4.80711736e-30 1.03067406e-10] [-1.60176876e-09 4.47190083e-30 -1.03067406e-10] [-1.60176876e-09 -4.80711736e-30 1.03067406e-10] [-1.03067406e-10 1.60176876e-09 -7.48749351e-29] [ 1.03067406e-10 1.60176876e-09 -7.47073269e-29] [-1.03067406e-10 -1.60176876e-09 7.43721103e-29] [ 1.03067406e-10 -1.60176876e-09 7.45397186e-29] [-1.03067406e-10 7.40368938e-29 -1.60176876e-09] [ 1.03067406e-10 7.50425434e-29 -1.60176876e-09] [-1.03067406e-10 -7.43721103e-29 1.60176876e-09] [ 1.03067406e-10 -7.47073269e-29 1.60176876e-09] [ 1.55987573e-41 1.60176876e-09 1.03067406e-10] [ 1.62561401e-41 1.60176876e-09 -1.03067406e-10] [-3.35216528e-31 -1.60176876e-09 1.03067406e-10] [-3.35216528e-31 -1.60176876e-09 -1.03067406e-10] [ 1.60176876e-09 -1.03067406e-10 5.14233388e-30] [ 1.60176876e-09 1.03067406e-10 -4.80711736e-30] [-1.60176876e-09 -1.03067406e-10 4.13668430e-30] [-1.60176876e-09 1.03067406e-10 -4.47190083e-30]] stress = [5.96000384e-12 5.96000384e-12 5.96000384e-12 2.72347832e-28 1.58010786e-34 2.79040456e-51] energy per atom = -4.5684837210711775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0