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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 -67.171248 0.589225 BFGS: 1 15:25:27 -67.197513 0.426171 BFGS: 2 15:25:27 -67.223506 0.156879 BFGS: 3 15:25:27 -67.227352 0.146678 BFGS: 4 15:25:27 -67.233159 0.085900 BFGS: 5 15:25:27 -67.234124 0.079697 BFGS: 6 15:25:27 -67.235227 0.073414 BFGS: 7 15:25:27 -67.236182 0.068122 BFGS: 8 15:25:27 -67.237045 0.061662 BFGS: 9 15:25:27 -67.237487 0.056688 BFGS: 10 15:25:27 -67.237780 0.051612 BFGS: 11 15:25:27 -67.238068 0.044677 BFGS: 12 15:25:27 -67.238422 0.040768 BFGS: 13 15:25:27 -67.238844 0.042880 BFGS: 14 15:25:27 -67.239328 0.038152 BFGS: 15 15:25:27 -67.239768 0.035807 BFGS: 16 15:25:27 -67.240036 0.032375 BFGS: 17 15:25:27 -67.240158 0.030365 BFGS: 18 15:25:27 -67.240238 0.027799 BFGS: 19 15:25:27 -67.240333 0.024636 BFGS: 20 15:25:27 -67.240439 0.020964 BFGS: 21 15:25:27 -67.240527 0.017753 BFGS: 22 15:25:27 -67.240589 0.015920 BFGS: 23 15:25:27 -67.240642 0.016509 BFGS: 24 15:25:27 -67.240698 0.018297 BFGS: 25 15:25:27 -67.240739 0.011908 BFGS: 26 15:25:27 -67.240755 0.004149 BFGS: 27 15:25:27 -67.240758 0.004430 BFGS: 28 15:25:27 -67.240759 0.004555 BFGS: 29 15:25:27 -67.240761 0.004703 BFGS: 30 15:25:27 -67.240763 0.004790 BFGS: 31 15:25:27 -67.240768 0.005099 BFGS: 32 15:25:27 -67.240776 0.005485 BFGS: 33 15:25:27 -67.240782 0.003444 BFGS: 34 15:25:27 -67.240785 0.001264 BFGS: 35 15:25:27 -67.240785 0.000253 BFGS: 36 15:25:27 -67.240785 0.000195 BFGS: 37 15:25:27 -67.240785 0.000186 BFGS: 38 15:25:27 -67.240785 0.000174 BFGS: 39 15:25:27 -67.240785 0.000158 BFGS: 40 15:25:27 -67.240785 0.000191 BFGS: 41 15:25:27 -67.240785 0.000260 BFGS: 42 15:25:27 -67.240785 0.000246 BFGS: 43 15:25:27 -67.240785 0.000125 BFGS: 44 15:25:27 -67.240785 0.000025 BFGS: 45 15:25:27 -67.240785 0.000002 BFGS: 46 15:25:27 -67.240785 0.000001 BFGS: 47 15:25:27 -67.240785 0.000000 BFGS: 48 15:25:27 -67.240785 0.000000 BFGS: 49 15:25:27 -67.240785 0.000000 BFGS: 50 15:25:27 -67.240785 0.000000 Minimization converged after 50 steps. Maximum force component: 9.139751750179396e-09 eV/Angstrom Maximum stress component: 5.719111207060353e-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 = [[9.44993838e-01 0.00000000e+00 8.72048097e-01] [5.50061621e-02 4.35784163e-35 1.27951903e-01] [4.44993838e-01 5.00000000e-01 8.72048097e-01] [5.55006162e-01 5.00000000e-01 1.27951903e-01] [4.41346432e-01 0.00000000e+00 6.54503355e-01] [5.58653568e-01 0.00000000e+00 3.45496645e-01] [9.41346432e-01 5.00000000e-01 6.54503355e-01] [5.86535685e-02 5.00000000e-01 3.45496645e-01] [7.85878032e-01 0.00000000e+00 5.85932432e-02] [2.14121968e-01 4.98039044e-35 9.41406757e-01] [2.85878032e-01 5.00000000e-01 5.85932432e-02] [7.14121968e-01 5.00000000e-01 9.41406757e-01] [2.75566635e-01 0.00000000e+00 5.80206840e-01] [7.24433365e-01 0.00000000e+00 4.19793160e-01] [7.75566635e-01 5.00000000e-01 5.80206840e-01] [2.24433365e-01 5.00000000e-01 4.19793160e-01]] cellpar = Cell([[13.835156761655645, -2.2536826947484835e-18, 0.061244507204829456], [-6.29394521657414e-19, 3.867026025178931, -8.162225457031936e-19], [0.7822929591791962, -1.4584777308123521e-18, 6.322037748686969]]) forces = [[-6.30089715e-09 2.57864499e-27 -7.39657855e-09] [ 6.30089715e-09 -2.57864499e-27 7.39657855e-09] [-6.30089715e-09 2.57864499e-27 -7.39657855e-09] [ 6.30089715e-09 -2.57864499e-27 7.39657855e-09] [-2.34828281e-09 -7.72002882e-28 5.47023239e-09] [ 2.34828281e-09 7.72002882e-28 -5.47023239e-09] [-2.34828281e-09 -7.72002882e-28 5.47023239e-09] [ 2.34828281e-09 7.72002882e-28 -5.47023239e-09] [ 2.03795131e-09 -2.25541615e-27 9.13975175e-09] [-2.03795131e-09 2.25541615e-27 -9.13975175e-09] [ 2.03795131e-09 -2.25541615e-27 9.13975175e-09] [-2.03795131e-09 2.25541615e-27 -9.13975175e-09] [ 1.75868947e-09 -2.12793568e-27 8.74930277e-09] [-1.75868947e-09 2.12793568e-27 -8.74930277e-09] [ 1.75868947e-09 -2.12793568e-27 8.74930277e-09] [-1.75868947e-09 2.12793568e-27 -8.74930277e-09]] stress = [ 1.80589439e-11 -5.71911121e-11 4.53712361e-11 -8.18904088e-30 -5.08227126e-11 3.52234425e-30] energy per atom = -4.202549067247298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0