element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:17:45 -43.414418 0.4478 BFGS: 1 16:17:45 -43.429613 0.3382 BFGS: 2 16:17:45 -43.454462 0.1608 BFGS: 3 16:17:45 -43.458234 0.1583 BFGS: 4 16:17:45 -43.468053 0.1221 BFGS: 5 16:17:45 -43.470310 0.1047 BFGS: 6 16:17:45 -43.472359 0.0979 BFGS: 7 16:17:45 -43.474673 0.0883 BFGS: 8 16:17:45 -43.478050 0.1067 BFGS: 9 16:17:45 -43.480467 0.0776 BFGS: 10 16:17:45 -43.481482 0.0427 BFGS: 11 16:17:45 -43.481874 0.0441 BFGS: 12 16:17:45 -43.482242 0.0378 BFGS: 13 16:17:45 -43.482606 0.0313 BFGS: 14 16:17:45 -43.482836 0.0258 BFGS: 15 16:17:45 -43.482948 0.0177 BFGS: 16 16:17:45 -43.483013 0.0126 BFGS: 17 16:17:45 -43.483054 0.0073 BFGS: 18 16:17:45 -43.483070 0.0067 BFGS: 19 16:17:45 -43.483076 0.0067 BFGS: 20 16:17:45 -43.483081 0.0065 BFGS: 21 16:17:45 -43.483087 0.0061 BFGS: 22 16:17:45 -43.483094 0.0054 BFGS: 23 16:17:45 -43.483099 0.0046 BFGS: 24 16:17:45 -43.483105 0.0052 BFGS: 25 16:17:45 -43.483114 0.0064 BFGS: 26 16:17:45 -43.483125 0.0074 BFGS: 27 16:17:45 -43.483139 0.0092 BFGS: 28 16:17:45 -43.483150 0.0075 BFGS: 29 16:17:45 -43.483156 0.0036 BFGS: 30 16:17:45 -43.483158 0.0014 BFGS: 31 16:17:45 -43.483159 0.0005 BFGS: 32 16:17:45 -43.483159 0.0002 BFGS: 33 16:17:45 -43.483159 0.0002 BFGS: 34 16:17:45 -43.483159 0.0002 BFGS: 35 16:17:45 -43.483159 0.0002 BFGS: 36 16:17:45 -43.483159 0.0002 BFGS: 37 16:17:45 -43.483159 0.0002 BFGS: 38 16:17:45 -43.483159 0.0002 BFGS: 39 16:17:45 -43.483159 0.0002 BFGS: 40 16:17:45 -43.483159 0.0002 BFGS: 41 16:17:45 -43.483159 0.0001 BFGS: 42 16:17:45 -43.483159 0.0000 BFGS: 43 16:17:45 -43.483159 0.0000 BFGS: 44 16:17:45 -43.483159 0.0000 BFGS: 45 16:17:45 -43.483159 0.0000 BFGS: 46 16:17:45 -43.483159 0.0000 BFGS: 47 16:17:45 -43.483159 0.0000 BFGS: 48 16:17:45 -43.483159 0.0000 BFGS: 49 16:17:45 -43.483159 0.0000 BFGS: 50 16:17:45 -43.483159 0.0000 BFGS: 51 16:17:45 -43.483159 0.0000 BFGS: 52 16:17:45 -43.483159 0.0000 BFGS: 53 16:17:45 -43.483159 0.0000 BFGS: 54 16:17:45 -43.483159 0.0000 BFGS: 55 16:17:45 -43.483159 0.0000 Minimization converged after 55 steps. Maximum force component: 1.9779483016735266e-09 eV/Angstrom Maximum stress component: 7.725421749009045e-11 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'] basis = [[9.44436494e-01 4.60025260e-34 8.73257067e-01] [5.55635060e-02 5.53734110e-35 1.26742933e-01] [4.44436494e-01 5.00000000e-01 8.73257067e-01] [5.55563506e-01 5.00000000e-01 1.26742933e-01] [4.41530576e-01 2.92743347e-34 6.53925046e-01] [5.58469424e-01 8.37184017e-34 3.46074954e-01] [9.41530576e-01 5.00000000e-01 6.53925046e-01] [5.84694244e-02 5.00000000e-01 3.46074954e-01] [7.86077143e-01 3.76190691e-34 5.82972456e-02] [2.13922857e-01 2.32335990e-34 9.41702754e-01] [2.86077143e-01 5.00000000e-01 5.82972456e-02] [7.13922857e-01 5.00000000e-01 9.41702754e-01] [2.75029326e-01 2.35433803e-34 5.80810177e-01] [7.24970674e-01 4.38340568e-34 4.19189823e-01] [7.75029326e-01 5.00000000e-01 5.80810177e-01] [2.24970674e-01 5.00000000e-01 4.19189823e-01]] cellpar = Cell([[14.010569688242686, -1.5969095207951345e-18, 0.00440098444214044], [-4.4444360345669e-19, 3.8856642971377346, 3.791817764219708e-20], [0.7660395870640093, -2.732686169548313e-20, 6.364938434690868]]) forces = [[-1.97794830e-09 2.19752070e-28 -6.04599894e-10] [ 1.97794830e-09 -2.19752070e-28 6.04599894e-10] [-1.97794830e-09 2.19752070e-28 -6.04599894e-10] [ 1.97794830e-09 -2.19752070e-28 6.04599894e-10] [ 8.80533392e-10 -1.00231115e-28 1.41895143e-11] [-8.80533392e-10 1.00231115e-28 -1.41895143e-11] [ 8.80533392e-10 -1.00231115e-28 1.41895143e-11] [-8.80533392e-10 1.00231115e-28 -1.41895143e-11] [ 1.43742059e-09 -1.68436503e-28 -4.87718383e-10] [-1.43742059e-09 1.68436503e-28 4.87718383e-10] [ 1.43742059e-09 -1.68436503e-28 -4.87718383e-10] [-1.43742059e-09 1.68436503e-28 4.87718383e-10] [-5.71334837e-10 5.48703949e-29 -1.08771616e-09] [ 5.71334837e-10 -5.48703949e-29 1.08771616e-09] [-5.71334837e-10 5.48703949e-29 -1.08771616e-09] [ 5.71334837e-10 -5.48703949e-29 1.08771616e-09]] stress = [-7.72542175e-11 5.32063456e-11 3.21234804e-11 5.88987655e-30 5.08395493e-11 -9.22988688e-30] energy per atom = -2.71769743202213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0