element(s): ['C', 'Si'] AFLOW prototype label: A2B_tP6_131_i_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1802', '2.1648324', '0.59917023'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0.5 0.59917023] [0. 0. 0.25 ]] spacegroup = 131 cell = [[3.1802, 0, 0], [0, 3.1802, 0], [0, 0, 6.8846]] ========================================= Step Time Energy fmax BFGS: 0 17:02:09 -2.466359 12.7011 BFGS: 1 17:02:09 -3.286437 11.4599 BFGS: 2 17:02:09 -4.019826 10.3883 BFGS: 3 17:02:09 -4.692888 9.3592 BFGS: 4 17:02:09 -5.300209 8.4090 BFGS: 5 17:02:09 -5.848106 7.5270 BFGS: 6 17:02:09 -6.340198 6.7092 BFGS: 7 17:02:10 -6.780307 5.9511 BFGS: 8 17:02:10 -7.172169 5.2487 BFGS: 9 17:02:10 -7.519387 4.5985 BFGS: 10 17:02:10 -7.825385 3.9976 BFGS: 11 17:02:10 -8.093386 3.4431 BFGS: 12 17:02:10 -8.326422 2.9327 BFGS: 13 17:02:10 -8.527353 2.4638 BFGS: 14 17:02:10 -8.698901 2.0358 BFGS: 15 17:02:10 -8.843749 1.6489 BFGS: 16 17:02:10 -8.964432 1.3003 BFGS: 17 17:02:10 -9.063348 0.9876 BFGS: 18 17:02:10 -9.142766 0.7086 BFGS: 19 17:02:10 -9.204836 0.4779 BFGS: 20 17:02:10 -9.251619 0.3986 BFGS: 21 17:02:10 -9.285109 0.3292 BFGS: 22 17:02:10 -9.307301 0.2682 BFGS: 23 17:02:10 -9.320347 0.2303 BFGS: 24 17:02:10 -9.325835 0.2835 BFGS: 25 17:02:10 -9.330367 0.2902 BFGS: 26 17:02:10 -9.336401 0.2430 BFGS: 27 17:02:10 -9.341273 0.1452 BFGS: 28 17:02:10 -9.343828 0.1432 BFGS: 29 17:02:10 -9.344903 0.0806 BFGS: 30 17:02:10 -9.345087 0.0261 BFGS: 31 17:02:10 -9.345103 0.0098 BFGS: 32 17:02:10 -9.345106 0.0024 BFGS: 33 17:02:10 -9.345107 0.0003 BFGS: 34 17:02:10 -9.345107 0.0001 BFGS: 35 17:02:10 -9.345107 0.0000 BFGS: 36 17:02:10 -9.345107 0.0000 BFGS: 37 17:02:10 -9.345107 0.0000 Minimization converged after 37 steps. Maximum force component: 3.2740512601395206e-10 eV/Angstrom Maximum stress component: 9.459148334702604e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si'] basis = [[3.22870169e-34 5.00000000e-01 6.00231767e-01] [5.00000000e-01 0.00000000e+00 1.00231767e-01] [2.16749403e-34 5.00000000e-01 3.99768233e-01] [5.00000000e-01 6.90640756e-33 8.99768233e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 3.45320378e-33 7.50000000e-01]] cellpar = Cell([[3.5694249233799087, 6.492814982788096e-36, 6.250313848174268e-32], [3.629723768606659e-36, 3.5694249233799082, -3.890697511637472e-17], [-8.014398288584358e-34, -9.592387859824342e-17, 8.20315273198655]]) forces = [[ 3.19871538e-44 3.82852430e-27 -3.27405126e-10] [-8.79931180e-32 3.82852430e-27 -3.27405126e-10] [-5.49956988e-33 -3.82861229e-27 3.27405126e-10] [-3.51972472e-31 -3.82852430e-27 3.27405126e-10] [ 2.63979354e-31 2.63979354e-31 -2.87739296e-48] [ 1.75986236e-31 -1.75986236e-31 1.91826198e-48]] stress = [ 8.64062275e-11 8.64062275e-11 -9.45914833e-11 -5.55293706e-27 -1.68384225e-33 2.42685539e-49] energy per atom = -1.5575178060337664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0