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_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 -42.139076 0.205374 BFGS: 1 16:29:35 -42.140836 0.194484 BFGS: 2 16:29:35 -42.155954 0.006255 BFGS: 3 16:29:35 -42.155970 0.000087 BFGS: 4 16:29:35 -42.155970 0.000000 BFGS: 5 16:29:35 -42.155970 0.000000 Minimization converged after 5 steps. Maximum force component: 1.0597245396871295e-31 eV/Angstrom Maximum stress component: 1.150663726549933e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.70371978e-34 1.66913929e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.56736780e-34] [5.00000000e-01 5.77778994e-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([[5.430004340456989, 1.1341437889312623e-35, 3.6543668747960692e-37], [-1.4183567991349206e-34, 5.430004340456989, 1.0846159384502344e-24], [-1.1318382211256441e-35, 1.084615938437206e-24, 5.430004340456989]]) forces = [[-6.60584869e-32 -5.28119302e-32 2.57959263e-32] [-1.95212415e-32 -5.01974782e-32 1.05972454e-31] [-5.57749758e-33 3.34649855e-32 4.32256062e-32] [ 8.36624637e-33 5.57749758e-32 -3.34649855e-32] [ 6.97187197e-34 6.27468477e-33 2.09156159e-33] [-5.57749758e-33 -2.78874879e-32 8.36624637e-33] [ 3.34649855e-32 8.92399612e-32 -8.92399612e-32] [ 3.62537343e-32 4.18312318e-32 5.57749758e-33]] stress = [ 1.15066373e-14 1.15066373e-14 1.15066373e-14 1.94160724e-31 -3.48368485e-35 -8.61012939e-52] energy per atom = -5.269496210193674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0