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 16:39:14 -210.368637 0.294068 BFGS: 1 16:39:14 -210.390069 0.286918 BFGS: 2 16:39:14 -210.421376 0.261379 BFGS: 3 16:39:14 -210.426885 0.253302 BFGS: 4 16:39:14 -210.444413 0.219858 BFGS: 5 16:39:14 -210.455447 0.196910 BFGS: 6 16:39:14 -210.476221 0.158426 BFGS: 7 16:39:14 -210.496399 0.178405 BFGS: 8 16:39:14 -210.515990 0.169098 BFGS: 9 16:39:14 -210.532704 0.126261 BFGS: 10 16:39:14 -210.541611 0.043857 BFGS: 11 16:39:14 -210.542552 0.024333 BFGS: 12 16:39:14 -210.542891 0.008843 BFGS: 13 16:39:14 -210.542907 0.003378 BFGS: 14 16:39:14 -210.542911 0.000236 BFGS: 15 16:39:14 -210.542911 0.000031 BFGS: 16 16:39:14 -210.542911 0.000004 BFGS: 17 16:39:15 -210.542911 0.000000 BFGS: 18 16:39:15 -210.542911 0.000000 BFGS: 19 16:39:15 -210.542911 0.000000 Minimization converged after 19 steps. Maximum force component: 4.969060868505184e-09 eV/Angstrom Maximum stress component: 1.119645855378596e-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 0.00000000e+00 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 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.04716627e-39 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] [0.00000000e+00 3.06990423e-01 1.17786472e-01] [3.81270037e-37 6.93009577e-01 1.17786472e-01] [0.00000000e+00 3.06990423e-01 8.82213528e-01] [3.72787697e-38 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 0.00000000e+00 3.06990423e-01] [8.82213528e-01 0.00000000e+00 6.93009577e-01] [3.06990423e-01 1.17786472e-01 0.00000000e+00] [6.93009577e-01 1.17786472e-01 0.00000000e+00] [3.06990423e-01 8.82213528e-01 5.68945077e-35] [6.93009577e-01 8.82213528e-01 7.58593436e-35] [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([[10.155268173053047, 6.076471018090671e-32, -6.176755138944188e-33], [5.944343950502921e-32, 10.155268173053047, 1.4657000461588283e-18], [-1.7794892575901914e-32, 1.4657000461588289e-18, 10.155268173053047]]) forces = [[ 8.34488963e-32 -1.66897793e-31 -2.50346689e-31] [ 3.33795585e-31 -1.66897793e-31 4.14636703e-31] [-1.66897793e-31 -1.66897793e-31 -1.66897793e-31] [ 1.66897793e-31 3.33795585e-31 1.66897793e-31] [-1.66897793e-31 -2.39915577e-31 -2.08622241e-31] [ 1.66897793e-31 2.39915577e-31 3.33795585e-31] [ 1.71529151e-09 1.71529151e-09 1.71529151e-09] [-1.71529151e-09 -1.71529151e-09 1.71529151e-09] [-1.71529151e-09 1.71529151e-09 -1.71529151e-09] [ 1.71529151e-09 -1.71529151e-09 -1.71529151e-09] [ 1.71529151e-09 1.71529151e-09 -1.71529151e-09] [-1.71529151e-09 -1.71529151e-09 -1.71529151e-09] [ 1.71529151e-09 -1.71529151e-09 1.71529151e-09] [-1.71529151e-09 1.71529151e-09 1.71529151e-09] [-1.71529151e-09 -1.71529151e-09 -1.71529151e-09] [ 1.71529151e-09 1.71529151e-09 -1.71529151e-09] [ 1.71529151e-09 -1.71529151e-09 1.71529151e-09] [-1.71529151e-09 1.71529151e-09 1.71529151e-09] [-1.71529151e-09 -1.71529151e-09 1.71529151e-09] [ 1.71529151e-09 1.71529151e-09 1.71529151e-09] [-1.71529151e-09 1.71529151e-09 -1.71529151e-09] [ 1.71529151e-09 -1.71529151e-09 -1.71529151e-09] [ 3.36471186e-41 4.26071591e-09 -4.96906087e-09] [ 4.17244481e-32 -4.26071591e-09 -4.96906087e-09] [-1.04311120e-32 4.26071591e-09 4.96906087e-09] [-2.08622241e-32 -4.26071591e-09 4.96906087e-09] [-4.96906087e-09 6.14945012e-28 4.26071591e-09] [-4.96906087e-09 -6.14903288e-28 -4.26071591e-09] [ 4.96906087e-09 6.14945012e-28 4.26071591e-09] [ 4.96906087e-09 -6.14903288e-28 -4.26071591e-09] [ 4.26071591e-09 -4.96906087e-09 -7.17190187e-28] [-4.26071591e-09 -4.96906087e-09 -7.17138031e-28] [ 4.26071591e-09 4.96906087e-09 7.17169324e-28] [-4.26071591e-09 4.96906087e-09 7.17158893e-28] [ 4.26071591e-09 7.17179755e-28 4.96906087e-09] [-4.26071591e-09 7.17174540e-28 4.96906087e-09] [ 4.26071591e-09 -7.17174540e-28 -4.96906087e-09] [-4.26071591e-09 -7.17164109e-28 -4.96906087e-09] [ 2.86855581e-32 -4.96906087e-09 -4.26071591e-09] [-3.65521663e-41 -4.96906087e-09 4.26071591e-09] [-3.12933361e-32 4.96906087e-09 -4.26071591e-09] [ 5.21555604e-33 4.96906087e-09 4.26071591e-09] [-4.96906087e-09 4.26071591e-09 6.14934581e-28] [-4.96906087e-09 -4.26071591e-09 -6.14924150e-28] [ 4.96906087e-09 4.26071591e-09 6.14947620e-28] [ 4.96906087e-09 -4.26071591e-09 -6.14976305e-28]] stress = [-1.11964586e-10 -1.11964586e-10 -1.11964586e-10 1.82196831e-26 -2.23210716e-58 2.36856557e-58] energy per atom = -4.577019808457448 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0