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: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_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 16:29:34 -37.098407 0.268918 BFGS: 1 16:29:34 -37.101396 0.249841 BFGS: 2 16:29:34 -37.119997 0.003363 BFGS: 3 16:29:34 -37.120000 0.000061 BFGS: 4 16:29:34 -37.120000 0.000000 BFGS: 5 16:29:34 -37.120000 0.000000 Minimization converged after 5 steps. Maximum force component: 1.0041243652506057e-31 eV/Angstrom Maximum stress component: 2.7866974253648898e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 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 1.19950622e-32 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([[5.430949778405206, -7.452753471258341e-34, 5.6558229597072474e-36], [-1.0521344615826702e-33, 5.430949778405206, 5.0406509805136076e-20], [1.2752134512426486e-34, 5.040650980513607e-20, 5.430949778405206]]) forces = [[ 1.67354061e-32 -5.57846870e-33 -2.23138748e-32] [ 4.46277496e-32 3.34708122e-32 -1.67354061e-32] [ 3.34708122e-32 2.23138748e-32 2.07102734e-52] [ 7.80985617e-32 -3.34708122e-32 -7.25200930e-32] [-3.34708122e-32 5.57846870e-32 2.30111834e-32] [-2.23138748e-32 1.00412437e-31 1.11569374e-32] [-2.23138748e-32 5.57846870e-32 -1.39461717e-32] [-7.80985617e-32 -8.36770304e-32 4.46277496e-32]] stress = [-2.78669743e-15 -2.78669743e-15 -2.78669743e-15 -8.25201058e-32 -2.78597764e-34 -8.10199413e-51] energy per atom = -4.639999999911477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0