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 10:41:44 -43.414418 0.447797 BFGS: 1 10:41:44 -43.429613 0.338228 BFGS: 2 10:41:44 -43.454462 0.160760 BFGS: 3 10:41:44 -43.458234 0.158251 BFGS: 4 10:41:44 -43.468053 0.122120 BFGS: 5 10:41:45 -43.470310 0.104722 BFGS: 6 10:41:45 -43.472359 0.097876 BFGS: 7 10:41:45 -43.474673 0.088261 BFGS: 8 10:41:45 -43.478050 0.106677 BFGS: 9 10:41:45 -43.480467 0.077604 BFGS: 10 10:41:45 -43.481482 0.042723 BFGS: 11 10:41:45 -43.481874 0.044089 BFGS: 12 10:41:45 -43.482242 0.037779 BFGS: 13 10:41:45 -43.482606 0.031288 BFGS: 14 10:41:45 -43.482836 0.025791 BFGS: 15 10:41:45 -43.482948 0.017682 BFGS: 16 10:41:45 -43.483013 0.012580 BFGS: 17 10:41:45 -43.483054 0.007342 BFGS: 18 10:41:45 -43.483070 0.006689 BFGS: 19 10:41:46 -43.483076 0.006657 BFGS: 20 10:41:46 -43.483081 0.006549 BFGS: 21 10:41:46 -43.483087 0.006133 BFGS: 22 10:41:46 -43.483094 0.005421 BFGS: 23 10:41:46 -43.483099 0.004621 BFGS: 24 10:41:46 -43.483105 0.005169 BFGS: 25 10:41:46 -43.483114 0.006384 BFGS: 26 10:41:46 -43.483125 0.007353 BFGS: 27 10:41:46 -43.483139 0.009154 BFGS: 28 10:41:46 -43.483150 0.007496 BFGS: 29 10:41:46 -43.483156 0.003555 BFGS: 30 10:41:46 -43.483158 0.001390 BFGS: 31 10:41:46 -43.483159 0.000458 BFGS: 32 10:41:47 -43.483159 0.000191 BFGS: 33 10:41:47 -43.483159 0.000169 BFGS: 34 10:41:47 -43.483159 0.000174 BFGS: 35 10:41:47 -43.483159 0.000179 BFGS: 36 10:41:47 -43.483159 0.000182 BFGS: 37 10:41:47 -43.483159 0.000180 BFGS: 38 10:41:47 -43.483159 0.000197 BFGS: 39 10:41:47 -43.483159 0.000225 BFGS: 40 10:41:47 -43.483159 0.000163 BFGS: 41 10:41:47 -43.483159 0.000056 BFGS: 42 10:41:47 -43.483159 0.000028 BFGS: 43 10:41:47 -43.483159 0.000027 BFGS: 44 10:41:47 -43.483159 0.000027 BFGS: 45 10:41:47 -43.483159 0.000026 BFGS: 46 10:41:48 -43.483159 0.000023 BFGS: 47 10:41:48 -43.483159 0.000025 BFGS: 48 10:41:48 -43.483159 0.000030 BFGS: 49 10:41:48 -43.483159 0.000022 BFGS: 50 10:41:48 -43.483159 0.000009 BFGS: 51 10:41:48 -43.483159 0.000002 BFGS: 52 10:41:48 -43.483159 0.000000 BFGS: 53 10:41:48 -43.483159 0.000000 BFGS: 54 10:41:48 -43.483159 0.000000 BFGS: 55 10:41:48 -43.483159 0.000000 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