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: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== 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 20:41:18 -37.000352 0.296585 BFGS: 1 20:41:19 -37.004006 0.278291 BFGS: 2 20:41:19 -37.029136 0.054228 BFGS: 3 20:41:19 -37.030080 0.002322 BFGS: 4 20:41:20 -37.030082 0.000018 BFGS: 5 20:41:20 -37.030082 0.000000 Minimization converged after 5 steps. Maximum force component: 1.8936588061293426e-31 eV/Angstrom Maximum stress component: 3.02136682230203e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00742732e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[5.422300737243859, -9.167586396579569e-38, 6.040318774985686e-36], [-9.474115355579472e-35, 5.422300737243859, -8.704815491686986e-23], [-2.2589506746518846e-36, -8.704815491682241e-23, 5.422300737243859]]) forces = [[ 1.11391694e-32 7.79741861e-32 1.39239618e-32] [ 4.10756873e-32 -4.45566778e-32 -6.68350167e-32] [-1.11391694e-31 1.33670033e-31 5.01262625e-32] [ 6.12654320e-32 -1.08606902e-31 -5.56958472e-32] [-5.56958472e-32 2.78479236e-33 -8.91133556e-32] [-6.96198090e-32 8.07589785e-32 -1.25315656e-31] [-1.11391694e-32 1.89365881e-31 5.49996491e-32] [-4.17718854e-32 -2.36707351e-32 5.96989863e-32]] stress = [ 3.02136682e-10 3.02136682e-10 3.02136682e-10 -6.77482444e-28 6.98718121e-35 -5.47936195e-52] energy per atom = -4.628760275393958 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0