element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 17:30:06 -36.832228 0.2711 BFGS: 1 17:30:06 -36.835267 0.2522 BFGS: 2 17:30:06 -36.854360 0.0005 BFGS: 3 17:30:06 -36.854360 0.0000 BFGS: 4 17:30:06 -36.854360 0.0000 Minimization converged after 4 steps. Maximum force component: 1.7291966201181817e-31 eV/Angstrom Maximum stress component: 4.849886766581814e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.98770149e-34 0.00000000e+00 7.59396289e-35] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.19970631e-34] [5.00000000e-01 6.42244623e-34 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.4305456724367, -8.511639849355703e-34, -1.8755666884454718e-34], [-9.45738999691382e-34, 5.4305456724367, -1.6535122909716315e-20], [-2.206494129761601e-35, -1.6535122909716505e-20, 5.4305456724367]]) forces = [[ 6.69366434e-32 1.14350099e-31 -2.51012413e-32] [-9.06433712e-33 -3.90463753e-32 -6.69366434e-32] [ 4.46244289e-32 2.78902681e-32 -1.46423907e-31] [-7.25146970e-32 -2.78902681e-33 1.95231876e-32] [ 1.24111693e-31 6.58907583e-32 4.14867737e-32] [-6.69366434e-32 -1.32478773e-31 -1.39451340e-33] [ 1.17139126e-31 1.72919662e-31 6.06613330e-32] [-3.83491186e-32 -4.46244289e-32 3.66059768e-32]] stress = [ 4.84988677e-11 4.84988677e-11 4.84988677e-11 -2.05739907e-28 1.31298010e-61 -2.07055627e-61] energy per atom = -4.606795040121081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0