element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 15:25:11 -4.066841 1.5530 BFGS: 1 15:25:11 -3.673467 8.9388 BFGS: 2 15:25:11 -4.073213 0.9178 BFGS: 3 15:25:11 -3.994973 3.7151 BFGS: 4 15:25:11 -4.078546 0.0874 BFGS: 5 15:25:11 -4.078200 0.2986 BFGS: 6 15:25:11 -4.078780 0.0631 BFGS: 7 15:25:11 -4.078885 0.0555 BFGS: 8 15:25:11 -4.079150 0.0575 BFGS: 9 15:25:11 -4.079218 0.0303 BFGS: 10 15:25:11 -4.079245 0.0121 BFGS: 11 15:25:11 -4.079253 0.0122 BFGS: 12 15:25:11 -4.079268 0.0139 BFGS: 13 15:25:11 -4.079300 0.0286 BFGS: 14 15:25:11 -4.079380 0.0494 BFGS: 15 15:25:11 -4.079538 0.0698 BFGS: 16 15:25:11 -4.079768 0.0717 BFGS: 17 15:25:11 -4.079944 0.0407 BFGS: 18 15:25:11 -4.079995 0.0093 BFGS: 19 15:25:11 -4.080000 0.0005 BFGS: 20 15:25:11 -4.080000 0.0001 BFGS: 21 15:25:11 -4.080000 0.0000 BFGS: 22 15:25:11 -4.080000 0.0000 BFGS: 23 15:25:11 -4.080000 0.0000 BFGS: 24 15:25:11 -4.080000 0.0000 BFGS: 25 15:25:11 -4.080000 0.0000 BFGS: 26 15:25:11 -4.080000 0.0000 BFGS: 27 15:25:11 -4.080000 0.0000 BFGS: 28 15:25:11 -4.080000 0.0000 Minimization converged after 28 steps. Maximum force component: 3.687499416926699e-09 eV/Angstrom Maximum stress component: 1.1961019092047662e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.65818870e-35 0.00000000e+00 1.25110000e-01] [0.00000000e+00 1.11466371e-34 6.25110000e-01] [3.33333333e-01 6.66666667e-01 7.91776667e-01] [6.66666667e-01 3.33333333e-01 2.91776667e-01] [3.33333333e-01 6.66666667e-01 4.58443334e-01] [6.66666667e-01 3.33333333e-01 9.58443334e-01] [0.00000000e+00 1.22966384e-35 1.10000275e-04] [1.02306867e-35 6.62868228e-36 5.00110000e-01] [3.33333333e-01 6.66666667e-01 6.66776667e-01] [6.66666667e-01 3.33333333e-01 1.66776667e-01] [3.33333333e-01 6.66666667e-01 3.33443334e-01] [6.66666667e-01 3.33333333e-01 8.33443334e-01]] cellpar = Cell([[3.0826991813670763, 1.5143409173131217e-18, -8.191062559158888e-37], [-1.5413495906835382, 2.669695803289381, 2.7048190806406e-36], [-3.561567852610198e-36, -1.394854024242596e-35, 15.102080049717461]]) forces = [[-3.24242782e-30 2.57152914e-46 -2.80143908e-10] [ 6.60671599e-47 2.58745720e-46 -2.80143908e-10] [-3.22737864e-46 1.40401243e-30 1.31172584e-09] [ 8.10606956e-31 1.40401243e-30 1.31172584e-09] [ 6.48485564e-30 -5.61604973e-30 9.80619363e-10] [-7.29546260e-30 4.21203730e-30 9.80619363e-10] [ 2.43182087e-30 -1.40401243e-30 -3.68749942e-09] [-1.62121391e-30 2.80802486e-30 -3.68749942e-09] [-1.62121391e-30 2.80802486e-30 -1.70674141e-10] [-2.43182087e-30 -1.40401243e-30 -1.70674141e-10] [-4.35341056e-46 -1.70497165e-45 1.84597226e-09] [-4.35341056e-46 -1.70497165e-45 1.84597226e-09]] stress = [ 1.18088446e-11 1.18088446e-11 -1.19610191e-11 8.15249695e-34 1.41205389e-33 -2.91069207e-27] energy per atom = -0.34000000000656877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0