element(s): ['C', 'Si'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02] [3.3333333e-01 6.6666667e-01 3.4410353e-01] [3.3333333e-01 6.6666667e-01 7.1875375e-01] [3.3333333e-01 6.6666667e-01 9.6888551e-01] [0.0000000e+00 0.0000000e+00 8.6112634e-05] [3.3333333e-01 6.6666667e-01 6.2501023e-01] [3.3333333e-01 6.6666667e-01 2.5009154e-01] [3.3333333e-01 6.6666667e-01 8.7515347e-01]] spacegroup = 186 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]] ========================================= Step Time Energy fmax BFGS: 0 15:26:10 -5.424045 1.5491 BFGS: 1 15:26:10 -4.974644 8.5715 BFGS: 2 15:26:10 -5.430436 0.9971 BFGS: 3 15:26:10 -5.367909 3.1315 BFGS: 4 15:26:10 -5.434825 0.6843 BFGS: 5 15:26:10 -5.385450 2.8054 BFGS: 6 15:26:10 -5.438222 0.0789 BFGS: 7 15:26:10 -5.438148 0.1237 BFGS: 8 15:26:10 -5.438459 0.0587 BFGS: 9 15:26:10 -5.438678 0.0450 BFGS: 10 15:26:10 -5.438877 0.0461 BFGS: 11 15:26:10 -5.438964 0.0245 BFGS: 12 15:26:10 -5.439011 0.0135 BFGS: 13 15:26:10 -5.439032 0.0156 BFGS: 14 15:26:10 -5.439044 0.0120 BFGS: 15 15:26:10 -5.439055 0.0119 BFGS: 16 15:26:10 -5.439080 0.0241 BFGS: 17 15:26:10 -5.439138 0.0532 BFGS: 18 15:26:10 -5.439271 0.0919 BFGS: 19 15:26:10 -5.439514 0.1235 BFGS: 20 15:26:10 -5.439806 0.1095 BFGS: 21 15:26:10 -5.439968 0.0474 BFGS: 22 15:26:10 -5.439998 0.0072 BFGS: 23 15:26:10 -5.440000 0.0001 BFGS: 24 15:26:10 -5.440000 0.0001 BFGS: 25 15:26:10 -5.440000 0.0000 BFGS: 26 15:26:10 -5.440000 0.0000 BFGS: 27 15:26:10 -5.440000 0.0000 BFGS: 28 15:26:10 -5.440000 0.0000 BFGS: 29 15:26:10 -5.440000 0.0000 BFGS: 30 15:26:10 -5.440000 0.0000 Minimization converged after 30 steps. Maximum force component: 1.387950421261053e-09 eV/Angstrom Maximum stress component: 5.010318756835027e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.00585123e-36 9.38749997e-02] [0.00000000e+00 0.00000000e+00 5.93875000e-01] [3.33333333e-01 6.66666667e-01 3.43875000e-01] [6.66666667e-01 3.33333333e-01 8.43875000e-01] [3.33333333e-01 6.66666667e-01 7.18875000e-01] [6.66666667e-01 3.33333333e-01 2.18875000e-01] [3.33333333e-01 6.66666667e-01 9.68875000e-01] [6.66666667e-01 3.33333333e-01 4.68875000e-01] [0.00000000e+00 2.47276887e-35 1.24999706e-04] [0.00000000e+00 0.00000000e+00 5.00125000e-01] [3.33333333e-01 6.66666667e-01 6.25125000e-01] [6.66666667e-01 3.33333333e-01 1.25125000e-01] [3.33333333e-01 6.66666667e-01 2.50125000e-01] [6.66666667e-01 3.33333333e-01 7.50125000e-01] [3.33333333e-01 6.66666667e-01 8.75125000e-01] [6.66666667e-01 3.33333333e-01 3.75125000e-01]] cellpar = Cell([[3.082699181301301, 2.3748766306663136e-18, 3.938807242543962e-33], [-1.5413495906506505, 2.6696958032324174, 7.877639664803445e-33], [2.575632386349112e-32, 7.425603592867734e-32, 20.136106732505073]]) forces = [[ 6.07955217e-30 -3.51003108e-30 6.42663700e-11] [-4.05303478e-30 1.40401243e-30 6.42663700e-11] [ 8.10606956e-31 -1.40401243e-30 -1.59580793e-10] [ 8.10606956e-31 -1.40401243e-30 -1.59580793e-10] [-1.05378904e-29 7.02006216e-30 -3.25774296e-10] [ 1.13484974e-29 -8.42407459e-30 -3.25774296e-10] [ 3.24242782e-30 -5.61604973e-30 1.71994419e-10] [-3.24242782e-30 6.34262303e-43 1.71994419e-10] [ 4.86364173e-30 -2.80802486e-30 -1.24833166e-09] [-2.43182087e-30 1.40401243e-30 -1.24833166e-09] [-8.10606956e-31 1.40401243e-30 3.67136099e-10] [ 1.62121391e-30 1.35389114e-42 3.67136099e-10] [ 1.77534322e-42 5.11835270e-42 1.38795042e-09] [ 1.77534322e-42 5.11835270e-42 1.38795042e-09] [-4.86364173e-30 2.80802486e-30 -2.57660560e-10] [ 7.29546260e-30 -1.40401243e-30 -2.57660560e-10]] stress = [-4.01739592e-12 -4.01739592e-12 5.01031876e-12 -6.11437314e-34 1.05904041e-33 -1.18632383e-27] energy per atom = -0.34000000000656866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0