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: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 15:43:36 -37.022911 0.228190 BFGS: 1 15:43:36 -37.025072 0.213593 BFGS: 2 15:43:36 -37.039981 0.007603 BFGS: 3 15:43:36 -37.039999 0.000240 BFGS: 4 15:43:36 -37.039999 0.000000 BFGS: 5 15:43:36 -37.039999 0.000000 Minimization converged after 5 steps. Maximum force component: 1.3917992713887884e-31 eV/Angstrom Maximum stress component: 4.356917093408531e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.47400788e-33 1.15535143e-33 2.03512367e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.13113566e-32] [5.00000000e-01 4.99775682e-33 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([[5.433560138754187, 1.890762407822259e-33, -2.5037318108953397e-33], [-1.5126164033832097e-33, 5.433560138754187, -5.034058711228019e-19], [-4.135321770216779e-34, -5.034058711228044e-19, 5.433560138754187]]) forces = [[-2.51151748e-32 -1.39179927e-31 -3.62774747e-32] [ 2.33710655e-32 6.41832245e-32 -3.24404341e-32] [-2.23245998e-32 -5.58114996e-32 -2.79057498e-32] [ 3.06963248e-32 -1.95340249e-32 -9.76701243e-33] [-2.79057498e-33 5.58114996e-33 6.62761558e-33] [ 5.58114996e-33 -5.58114996e-33 8.37172494e-33] [ 5.58114996e-33 5.02303496e-32 1.67434499e-32] [-5.58114996e-33 -5.58114996e-33 1.67434499e-32]] stress = [-4.35691709e-13 -4.35691709e-13 -4.35691709e-13 -1.62646971e-30 -3.47912680e-35 -1.33570293e-53] energy per atom = -4.6299999275574475 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0