element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:13:46 -210.368637 0.294068 BFGS: 1 15:13:46 -210.390069 0.286918 BFGS: 2 15:13:46 -210.421376 0.261379 BFGS: 3 15:13:46 -210.426885 0.253302 BFGS: 4 15:13:46 -210.444413 0.219858 BFGS: 5 15:13:46 -210.455447 0.196910 BFGS: 6 15:13:46 -210.476221 0.158426 BFGS: 7 15:13:46 -210.496399 0.178405 BFGS: 8 15:13:46 -210.515990 0.169098 BFGS: 9 15:13:47 -210.532704 0.126261 BFGS: 10 15:13:47 -210.541611 0.043857 BFGS: 11 15:13:47 -210.542552 0.024333 BFGS: 12 15:13:47 -210.542891 0.008843 BFGS: 13 15:13:47 -210.542907 0.003378 BFGS: 14 15:13:47 -210.542911 0.000236 BFGS: 15 15:13:47 -210.542911 0.000031 BFGS: 16 15:13:47 -210.542911 0.000004 BFGS: 17 15:13:47 -210.542911 0.000000 BFGS: 18 15:13:47 -210.542911 0.000000 BFGS: 19 15:13:47 -210.542911 0.000000 Minimization converged after 19 steps. Maximum force component: 4.969085454162767e-09 eV/Angstrom Maximum stress component: 1.1196413140230677e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 1.89648359e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.13789015e-34] [2.50778251e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83741359e-01 6.83741359e-01 6.83741359e-01] [3.16258641e-01 3.16258641e-01 6.83741359e-01] [3.16258641e-01 6.83741359e-01 3.16258641e-01] [6.83741359e-01 3.16258641e-01 3.16258641e-01] [1.83741359e-01 1.83741359e-01 8.16258641e-01] [8.16258641e-01 8.16258641e-01 8.16258641e-01] [1.83741359e-01 8.16258641e-01 1.83741359e-01] [8.16258641e-01 1.83741359e-01 1.83741359e-01] [3.16258641e-01 3.16258641e-01 3.16258641e-01] [6.83741359e-01 6.83741359e-01 3.16258641e-01] [6.83741359e-01 3.16258641e-01 6.83741359e-01] [3.16258641e-01 6.83741359e-01 6.83741359e-01] [8.16258641e-01 8.16258641e-01 1.83741359e-01] [1.83741359e-01 1.83741359e-01 1.83741359e-01] [8.16258641e-01 1.83741359e-01 8.16258641e-01] [1.83741359e-01 8.16258641e-01 8.16258641e-01] [2.23160020e-37 3.06990423e-01 1.17786472e-01] [0.00000000e+00 6.93009577e-01 1.17786472e-01] [0.00000000e+00 3.06990423e-01 8.82213528e-01] [0.00000000e+00 6.93009577e-01 8.82213528e-01] [1.17786472e-01 0.00000000e+00 3.06990423e-01] [1.17786472e-01 0.00000000e+00 6.93009577e-01] [8.82213528e-01 1.89648359e-35 3.06990423e-01] [8.82213528e-01 3.79296718e-35 6.93009577e-01] [3.06990423e-01 1.17786472e-01 4.74120898e-35] [6.93009577e-01 1.17786472e-01 4.26708808e-35] [3.06990423e-01 8.82213528e-01 1.51718687e-34] [6.93009577e-01 8.82213528e-01 1.13789015e-34] [8.06990423e-01 5.00000000e-01 3.82213528e-01] [1.93009577e-01 5.00000000e-01 3.82213528e-01] [8.06990423e-01 5.00000000e-01 6.17786472e-01] [1.93009577e-01 5.00000000e-01 6.17786472e-01] [5.00000000e-01 6.17786472e-01 1.93009577e-01] [5.00000000e-01 6.17786472e-01 8.06990423e-01] [5.00000000e-01 3.82213528e-01 1.93009577e-01] [5.00000000e-01 3.82213528e-01 8.06990423e-01] [6.17786472e-01 8.06990423e-01 5.00000000e-01] [6.17786472e-01 1.93009577e-01 5.00000000e-01] [3.82213528e-01 8.06990423e-01 5.00000000e-01] [3.82213528e-01 1.93009577e-01 5.00000000e-01]] cellpar = Cell([[10.155268173053049, -1.3432346025456267e-31, -1.6938741944855133e-32], [1.7468206377366247e-33, 10.155268173053049, -3.3249278441123046e-18], [-2.2406571009043842e-32, -3.32492784411229e-18, 10.155268173053049]]) forces = [[-8.07421002e-66 -4.69400042e-32 1.53685874e-50] [ 8.07421002e-66 4.69400042e-32 -1.53685874e-50] [ 1.49598752e-64 2.21990707e-50 -6.78022282e-32] [-1.46010214e-64 2.08622241e-32 6.78022282e-32] [-3.65088921e-32 4.82902139e-64 6.08959500e-65] [ 3.65088921e-32 -4.82902139e-64 -6.08959500e-65] [ 1.71528435e-09 1.71528435e-09 1.71528435e-09] [-1.71528435e-09 -1.71528435e-09 1.71528435e-09] [-1.71528435e-09 1.71528435e-09 -1.71528435e-09] [ 1.71528435e-09 -1.71528435e-09 -1.71528435e-09] [ 1.71528435e-09 1.71528435e-09 -1.71528435e-09] [-1.71528435e-09 -1.71528435e-09 -1.71528435e-09] [ 1.71528435e-09 -1.71528435e-09 1.71528435e-09] [-1.71528435e-09 1.71528435e-09 1.71528435e-09] [-1.71528435e-09 -1.71528435e-09 -1.71528435e-09] [ 1.71528435e-09 1.71528435e-09 -1.71528435e-09] [ 1.71528435e-09 -1.71528435e-09 1.71528435e-09] [-1.71528435e-09 1.71528435e-09 1.71528435e-09] [-1.71528435e-09 -1.71528435e-09 1.71528435e-09] [ 1.71528435e-09 1.71528435e-09 1.71528435e-09] [-1.71528435e-09 1.71528435e-09 -1.71528435e-09] [ 1.71528435e-09 -1.71528435e-09 -1.71528435e-09] [-1.66897793e-31 4.26070600e-09 -4.96908545e-09] [ 1.66897793e-31 -4.26070600e-09 -4.96908545e-09] [ 1.66897793e-31 4.26070600e-09 4.96908545e-09] [-1.16966734e-41 -4.26070600e-09 4.96908545e-09] [-4.96908545e-09 -1.39516108e-27 4.26070600e-09] [-4.96908545e-09 1.39516108e-27 -4.26070600e-09] [ 4.96908545e-09 -1.39482728e-27 4.26070600e-09] [ 4.96908545e-09 1.39499418e-27 -4.26070600e-09] [ 4.26070600e-09 -4.96908545e-09 1.62692411e-27] [-4.26070600e-09 -4.96908545e-09 1.62709100e-27] [ 4.26070600e-09 4.96908545e-09 -1.62692411e-27] [-4.26070600e-09 4.96908545e-09 -1.62692411e-27] [ 4.26070600e-09 -1.62692411e-27 4.96908545e-09] [-4.26070600e-09 -1.62692411e-27 4.96908545e-09] [ 4.26070600e-09 1.62692411e-27 -4.96908545e-09] [-4.26070600e-09 1.62700755e-27 -4.96908545e-09] [ 8.54607766e-42 -4.96908545e-09 -4.26070600e-09] [ 8.34488963e-32 -4.96908545e-09 4.26070600e-09] [-8.34488963e-32 4.96908545e-09 -4.26070600e-09] [-8.54607766e-42 4.96908545e-09 4.26070600e-09] [-4.96908545e-09 4.26070600e-09 -1.39499418e-27] [-4.96908545e-09 -4.26070600e-09 1.39499418e-27] [ 4.96908545e-09 4.26070600e-09 -1.39499418e-27] [ 4.96908545e-09 -4.26070600e-09 1.39499418e-27]] stress = [-1.11964131e-10 -1.11964131e-10 -1.11964131e-10 5.72212204e-27 1.59358929e-34 3.53703424e-51] energy per atom = -4.5770198084574485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0