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 16:17:45 -67.171248 0.5892 BFGS: 1 16:17:45 -67.197513 0.4262 BFGS: 2 16:17:45 -67.223506 0.1569 BFGS: 3 16:17:45 -67.227352 0.1467 BFGS: 4 16:17:45 -67.233159 0.0859 BFGS: 5 16:17:45 -67.234124 0.0797 BFGS: 6 16:17:45 -67.235227 0.0734 BFGS: 7 16:17:45 -67.236182 0.0681 BFGS: 8 16:17:45 -67.237045 0.0617 BFGS: 9 16:17:45 -67.237487 0.0567 BFGS: 10 16:17:45 -67.237780 0.0516 BFGS: 11 16:17:45 -67.238068 0.0447 BFGS: 12 16:17:45 -67.238422 0.0408 BFGS: 13 16:17:45 -67.238844 0.0429 BFGS: 14 16:17:45 -67.239328 0.0382 BFGS: 15 16:17:45 -67.239768 0.0358 BFGS: 16 16:17:45 -67.240036 0.0324 BFGS: 17 16:17:45 -67.240158 0.0304 BFGS: 18 16:17:45 -67.240238 0.0278 BFGS: 19 16:17:45 -67.240333 0.0246 BFGS: 20 16:17:45 -67.240439 0.0210 BFGS: 21 16:17:45 -67.240527 0.0178 BFGS: 22 16:17:45 -67.240589 0.0159 BFGS: 23 16:17:45 -67.240642 0.0165 BFGS: 24 16:17:45 -67.240698 0.0183 BFGS: 25 16:17:45 -67.240739 0.0119 BFGS: 26 16:17:45 -67.240755 0.0041 BFGS: 27 16:17:45 -67.240758 0.0044 BFGS: 28 16:17:45 -67.240759 0.0046 BFGS: 29 16:17:45 -67.240761 0.0047 BFGS: 30 16:17:45 -67.240763 0.0048 BFGS: 31 16:17:45 -67.240768 0.0051 BFGS: 32 16:17:45 -67.240776 0.0055 BFGS: 33 16:17:45 -67.240782 0.0034 BFGS: 34 16:17:45 -67.240785 0.0013 BFGS: 35 16:17:45 -67.240785 0.0003 BFGS: 36 16:17:45 -67.240785 0.0002 BFGS: 37 16:17:45 -67.240785 0.0002 BFGS: 38 16:17:45 -67.240785 0.0002 BFGS: 39 16:17:45 -67.240785 0.0002 BFGS: 40 16:17:45 -67.240785 0.0002 BFGS: 41 16:17:45 -67.240785 0.0003 BFGS: 42 16:17:45 -67.240785 0.0002 BFGS: 43 16:17:45 -67.240785 0.0001 BFGS: 44 16:17:45 -67.240785 0.0000 BFGS: 45 16:17:45 -67.240785 0.0000 BFGS: 46 16:17:45 -67.240785 0.0000 BFGS: 47 16:17:45 -67.240785 0.0000 BFGS: 48 16:17:45 -67.240785 0.0000 BFGS: 49 16:17:45 -67.240785 0.0000 BFGS: 50 16:17:45 -67.240785 0.0000 Minimization converged after 50 steps. Maximum force component: 9.139774086478873e-09 eV/Angstrom Maximum stress component: 5.719129017845722e-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 9.33823207e-36 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 2.49019522e-35 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 0.00000000e+00 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([[13.835156761655636, -1.518509745968648e-18, 0.06124450720480589], [-4.2215757989584437e-19, 3.8670260251789315, 2.812309911743377e-19], [0.7822929591792053, 3.7631538128449977e-19, 6.322037748686966]]) forces = [[-6.30093516e-09 1.52582380e-28 -7.39661004e-09] [ 6.30093516e-09 -1.52582380e-28 7.39661004e-09] [-6.30093516e-09 1.52582380e-28 -7.39661004e-09] [ 6.30093516e-09 -1.52582380e-28 7.39661004e-09] [-2.34826062e-09 6.58624380e-28 5.47023538e-09] [ 2.34826062e-09 -6.58624380e-28 -5.47023538e-09] [-2.34826062e-09 6.58624380e-28 5.47023538e-09] [ 2.34826062e-09 -6.58624380e-28 -5.47023538e-09] [ 2.03796976e-09 4.44194902e-28 9.13977409e-09] [-2.03796976e-09 -4.44194902e-28 -9.13977409e-09] [ 2.03796976e-09 4.44194902e-28 9.13977409e-09] [-2.03796976e-09 -4.44194902e-28 -9.13977409e-09] [ 1.75866110e-09 4.46379592e-28 8.74929528e-09] [-1.75866110e-09 -4.46379592e-28 -8.74929528e-09] [ 1.75866110e-09 4.46379592e-28 8.74929528e-09] [-1.75866110e-09 -4.46379592e-28 -8.74929528e-09]] stress = [ 1.80579850e-11 -5.71912902e-11 4.53708328e-11 -5.49272689e-30 -5.08230910e-11 2.36245929e-30] energy per atom = -4.2025490672472925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0