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 15:25:27 -43.414418 0.447797 BFGS: 1 15:25:27 -43.429613 0.338228 BFGS: 2 15:25:27 -43.454462 0.160760 BFGS: 3 15:25:27 -43.458234 0.158251 BFGS: 4 15:25:27 -43.468053 0.122120 BFGS: 5 15:25:27 -43.470310 0.104722 BFGS: 6 15:25:27 -43.472359 0.097876 BFGS: 7 15:25:27 -43.474673 0.088261 BFGS: 8 15:25:27 -43.478050 0.106677 BFGS: 9 15:25:27 -43.480467 0.077604 BFGS: 10 15:25:27 -43.481482 0.042723 BFGS: 11 15:25:27 -43.481874 0.044089 BFGS: 12 15:25:27 -43.482242 0.037779 BFGS: 13 15:25:27 -43.482606 0.031288 BFGS: 14 15:25:27 -43.482836 0.025791 BFGS: 15 15:25:27 -43.482948 0.017682 BFGS: 16 15:25:27 -43.483013 0.012580 BFGS: 17 15:25:27 -43.483054 0.007342 BFGS: 18 15:25:27 -43.483070 0.006689 BFGS: 19 15:25:27 -43.483076 0.006657 BFGS: 20 15:25:27 -43.483081 0.006549 BFGS: 21 15:25:27 -43.483087 0.006133 BFGS: 22 15:25:27 -43.483094 0.005421 BFGS: 23 15:25:27 -43.483099 0.004621 BFGS: 24 15:25:27 -43.483105 0.005169 BFGS: 25 15:25:27 -43.483114 0.006384 BFGS: 26 15:25:27 -43.483125 0.007353 BFGS: 27 15:25:27 -43.483139 0.009154 BFGS: 28 15:25:27 -43.483150 0.007496 BFGS: 29 15:25:27 -43.483156 0.003555 BFGS: 30 15:25:27 -43.483158 0.001390 BFGS: 31 15:25:27 -43.483159 0.000458 BFGS: 32 15:25:27 -43.483159 0.000191 BFGS: 33 15:25:27 -43.483159 0.000169 BFGS: 34 15:25:27 -43.483159 0.000174 BFGS: 35 15:25:27 -43.483159 0.000179 BFGS: 36 15:25:27 -43.483159 0.000182 BFGS: 37 15:25:27 -43.483159 0.000180 BFGS: 38 15:25:27 -43.483159 0.000197 BFGS: 39 15:25:27 -43.483159 0.000225 BFGS: 40 15:25:27 -43.483159 0.000163 BFGS: 41 15:25:27 -43.483159 0.000056 BFGS: 42 15:25:27 -43.483159 0.000028 BFGS: 43 15:25:27 -43.483159 0.000027 BFGS: 44 15:25:27 -43.483159 0.000027 BFGS: 45 15:25:27 -43.483159 0.000026 BFGS: 46 15:25:27 -43.483159 0.000023 BFGS: 47 15:25:27 -43.483159 0.000025 BFGS: 48 15:25:27 -43.483159 0.000030 BFGS: 49 15:25:27 -43.483159 0.000022 BFGS: 50 15:25:27 -43.483159 0.000009 BFGS: 51 15:25:27 -43.483159 0.000002 BFGS: 52 15:25:27 -43.483159 0.000000 BFGS: 53 15:25:27 -43.483159 0.000000 BFGS: 54 15:25:27 -43.483159 0.000000 BFGS: 55 15:25:27 -43.483159 0.000000 Minimization converged after 55 steps. Maximum force component: 1.977946938180875e-09 eV/Angstrom Maximum stress component: 7.725375865736258e-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 4.08911342e-34 8.73257067e-01] [5.55635060e-02 0.00000000e+00 1.26742933e-01] [4.44436494e-01 5.00000000e-01 8.73257067e-01] [5.55563506e-01 5.00000000e-01 1.26742933e-01] [4.41530576e-01 1.42499407e-34 6.53925046e-01] [5.58469424e-01 1.27010341e-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 0.00000000e+00 5.82972456e-02] [2.13922857e-01 2.35433803e-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 9.29343960e-35 5.80810177e-01] [7.24970674e-01 1.36303781e-34 4.19189823e-01] [7.75029326e-01 5.00000000e-01 5.80810177e-01] [2.24970674e-01 5.00000000e-01 4.19189823e-01]] cellpar = Cell([[14.010569688242697, -1.4255147821445931e-18, 0.004400984442094793], [-3.9673397562364224e-19, 3.8856642971377338, 1.7559013893061966e-19], [0.7660395870640302, 2.0692160162288784e-19, 6.364938434690866]]) forces = [[-1.97794694e-09 1.74215802e-28 -6.04592054e-10] [ 1.97794694e-09 -1.74215802e-28 6.04592054e-10] [-1.97794694e-09 1.74215802e-28 -6.04592054e-10] [ 1.97794694e-09 -1.74215802e-28 6.04592054e-10] [ 8.80548546e-10 -8.89701215e-29 1.41712615e-11] [-8.80548546e-10 8.89701215e-29 -1.41712615e-11] [ 8.80548546e-10 -8.89701215e-29 1.41712615e-11] [-8.80548546e-10 8.89701215e-29 -1.41712615e-11] [ 1.43741359e-09 -1.68100166e-28 -4.87733784e-10] [-1.43741359e-09 1.68100166e-28 4.87733784e-10] [ 1.43741359e-09 -1.68100166e-28 -4.87733784e-10] [-1.43741359e-09 1.68100166e-28 4.87733784e-10] [-5.71326687e-10 9.45553915e-30 -1.08771467e-09] [ 5.71326687e-10 -9.45553915e-30 1.08771467e-09] [-5.71326687e-10 9.45553915e-30 -1.08771467e-09] [ 5.71326687e-10 -9.45553915e-30 1.08771467e-09]] stress = [-7.72537587e-11 5.32062983e-11 3.21236636e-11 5.25761554e-30 5.08395352e-11 -8.23904025e-30] energy per atom = -2.7176974320221308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0