element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: ThreeBodyCluster_KP_KaxirasPandey_1988_Si__MO_072486242437_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:34:26 -55.582273 2.388685 BFGS: 1 15:34:26 -55.824890 2.350951 BFGS: 2 15:34:26 -56.173208 2.292695 BFGS: 3 15:34:26 -56.512517 2.230797 BFGS: 4 15:34:26 -56.842259 2.165125 BFGS: 5 15:34:26 -57.161859 2.095543 BFGS: 6 15:34:26 -57.470719 2.021910 BFGS: 7 15:34:26 -57.768222 1.944081 BFGS: 8 15:34:26 -58.053726 1.861908 BFGS: 9 15:34:26 -58.326570 1.775237 BFGS: 10 15:34:26 -58.586065 1.683911 BFGS: 11 15:34:26 -58.831502 1.587767 BFGS: 12 15:34:26 -59.062146 1.486638 BFGS: 13 15:34:26 -59.277236 1.380352 BFGS: 14 15:34:26 -60.005349 1.402943 BFGS: 15 15:34:26 -60.207293 1.288686 BFGS: 16 15:34:26 -60.391663 1.168591 BFGS: 17 15:34:26 -60.557568 1.042441 BFGS: 18 15:34:26 -60.704082 0.910014 BFGS: 19 15:34:26 -60.830246 0.771078 BFGS: 20 15:34:26 -60.935068 0.625394 BFGS: 21 15:34:26 -61.017515 0.472715 BFGS: 22 15:34:26 -61.076520 0.312784 BFGS: 23 15:34:26 -61.110974 0.145336 BFGS: 24 15:34:26 -61.120089 0.006306 BFGS: 25 15:34:26 -61.120106 0.000119 BFGS: 26 15:34:26 -61.120106 0.000000 BFGS: 27 15:34:26 -61.120106 0.000000 Minimization converged after 27 steps. Maximum force component: 2.1901330968939986e-29 eV/Angstrom Maximum stress component: 6.96553264395088e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 5.58311233e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.53777833e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.37916115e-36 5.00000000e-01 7.50000000e-01] [1.09596481e-36 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.06044533e-33 7.50000000e-01] [5.00000000e-01 2.66466725e-33 2.50000000e-01]] cellpar = Cell([[6.071231420189277, 2.1356856759754793e-32, 1.5581391619721848e-34], [1.8041747778376295e-32, 6.071231420189277, -1.973550011518663e-17], [2.8745502842003997e-33, -1.9735500115186706e-17, 6.071231420189277]]) forces = [[-1.34700669e-30 -8.10862734e-50 2.49445683e-32] [-1.09756101e-30 1.21629410e-49 -3.74168525e-32] [ 3.74168525e-32 -3.39246129e-30 -4.98891366e-32] [-3.74168525e-32 6.58536603e-30 -2.49445683e-32] [-1.24722842e-32 3.74168525e-32 5.98669639e-31] [-2.49445683e-32 2.49445683e-32 1.79600892e-30] [ 7.48337049e-32 -1.95565415e-29 -4.98891366e-32] [ 2.49445683e-32 1.71618630e-29 -1.24722842e-32] [-1.84589805e-30 4.05431367e-50 -1.24722842e-32] [-2.59423510e-30 -9.12577757e-63 -6.65792329e-65] [-1.24722842e-32 -2.49445683e-32 -2.05543243e-29] [-4.98891366e-32 4.98891366e-32 2.19013310e-29]] stress = [-6.96553264e-14 -6.96553264e-14 -6.96553264e-14 -2.93874116e-31 0.00000000e+00 7.51752229e-63] energy per atom = -5.093342168741029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0