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: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== 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 16:18:29 -73.308281 0.7775 BFGS: 1 16:18:30 -73.363807 0.5978 BFGS: 2 16:18:30 -73.436125 0.3106 BFGS: 3 16:18:30 -73.446786 0.2700 BFGS: 4 16:18:30 -73.481120 0.2358 BFGS: 5 16:18:30 -73.484131 0.2276 BFGS: 6 16:18:30 -73.505365 0.1413 BFGS: 7 16:18:30 -73.512491 0.1159 BFGS: 8 16:18:30 -73.514931 0.1017 BFGS: 9 16:18:30 -73.519311 0.0636 BFGS: 10 16:18:30 -73.520143 0.0696 BFGS: 11 16:18:30 -73.521074 0.0701 BFGS: 12 16:18:30 -73.522081 0.0699 BFGS: 13 16:18:30 -73.523329 0.0732 BFGS: 14 16:18:30 -73.524349 0.0804 BFGS: 15 16:18:30 -73.525247 0.0885 BFGS: 16 16:18:30 -73.526263 0.0945 BFGS: 17 16:18:30 -73.527723 0.0949 BFGS: 18 16:18:30 -73.529419 0.0831 BFGS: 19 16:18:30 -73.530687 0.0610 BFGS: 20 16:18:30 -73.531247 0.0455 BFGS: 21 16:18:30 -73.531456 0.0376 BFGS: 22 16:18:30 -73.531675 0.0328 BFGS: 23 16:18:30 -73.532113 0.0507 BFGS: 24 16:18:30 -73.533006 0.0735 BFGS: 25 16:18:30 -73.534772 0.0929 BFGS: 26 16:18:30 -73.536803 0.0918 BFGS: 27 16:18:30 -73.538818 0.0739 BFGS: 28 16:18:30 -73.540520 0.0427 BFGS: 29 16:18:30 -73.541152 0.0197 BFGS: 30 16:18:30 -73.541223 0.0158 BFGS: 31 16:18:30 -73.541248 0.0140 BFGS: 32 16:18:30 -73.541256 0.0136 BFGS: 33 16:18:30 -73.541284 0.0122 BFGS: 34 16:18:30 -73.541328 0.0178 BFGS: 35 16:18:30 -73.541439 0.0303 BFGS: 36 16:18:30 -73.541654 0.0426 BFGS: 37 16:18:30 -73.541997 0.0464 BFGS: 38 16:18:30 -73.542314 0.0313 BFGS: 39 16:18:30 -73.542439 0.0095 BFGS: 40 16:18:30 -73.542455 0.0037 BFGS: 41 16:18:30 -73.542456 0.0035 BFGS: 42 16:18:30 -73.542457 0.0034 BFGS: 43 16:18:30 -73.542458 0.0032 BFGS: 44 16:18:30 -73.542462 0.0030 BFGS: 45 16:18:30 -73.542470 0.0043 BFGS: 46 16:18:30 -73.542485 0.0060 BFGS: 47 16:18:30 -73.542502 0.0056 BFGS: 48 16:18:30 -73.542511 0.0029 BFGS: 49 16:18:30 -73.542513 0.0007 BFGS: 50 16:18:30 -73.542513 0.0001 BFGS: 51 16:18:30 -73.542513 0.0001 BFGS: 52 16:18:30 -73.542513 0.0000 BFGS: 53 16:18:30 -73.542513 0.0000 BFGS: 54 16:18:30 -73.542513 0.0000 BFGS: 55 16:18:30 -73.542513 0.0000 BFGS: 56 16:18:30 -73.542513 0.0000 BFGS: 57 16:18:30 -73.542513 0.0000 Minimization converged after 57 steps. Maximum force component: 4.420752272062125e-09 eV/Angstrom Maximum stress component: 7.248694599459658e-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 = [[9.41903692e-01 5.11572380e-35 8.79244555e-01] [5.80963084e-02 0.00000000e+00 1.20755445e-01] [4.41903692e-01 5.00000000e-01 8.79244555e-01] [5.58096308e-01 5.00000000e-01 1.20755445e-01] [4.42084271e-01 1.02314476e-34 6.54350777e-01] [5.57915729e-01 0.00000000e+00 3.45649223e-01] [9.42084271e-01 5.00000000e-01 6.54350777e-01] [5.79157286e-02 5.00000000e-01 3.45649223e-01] [7.86546386e-01 0.00000000e+00 6.79396326e-02] [2.13453614e-01 0.00000000e+00 9.32060367e-01] [2.86546386e-01 5.00000000e-01 6.79396326e-02] [7.13453614e-01 5.00000000e-01 9.32060367e-01] [2.83773773e-01 0.00000000e+00 5.71972425e-01] [7.16226227e-01 2.04628952e-34 4.28027575e-01] [7.83773773e-01 5.00000000e-01 5.71972425e-01] [2.16226227e-01 5.00000000e-01 4.28027575e-01]] cellpar = Cell([[14.13868022730457, -2.7786090100493363e-21, 0.003355426082493078], [8.679089119849366e-21, 3.7647262043535585, 8.350198885816311e-19], [0.7733530607812863, 1.360585366918215e-18, 6.20895647709003]]) forces = [[-1.73692938e-09 -7.97819267e-28 -3.64225981e-09] [ 1.73692938e-09 7.97819267e-28 3.64225981e-09] [-1.73692938e-09 -7.97819267e-28 -3.64225981e-09] [ 1.73692938e-09 7.97819267e-28 3.64225981e-09] [-7.57580988e-10 -5.63675328e-28 -2.57279714e-09] [ 7.57580988e-10 5.63675328e-28 2.57279714e-09] [-7.57580988e-10 -5.63675328e-28 -2.57279714e-09] [ 7.57580988e-10 5.63675328e-28 2.57279714e-09] [-4.42075227e-09 -2.95581215e-28 -1.35369135e-09] [ 4.42075227e-09 2.95581215e-28 1.35369135e-09] [-4.42075227e-09 -2.95581215e-28 -1.35369135e-09] [ 4.42075227e-09 2.95581215e-28 1.35369135e-09] [ 4.88923842e-10 -2.64167449e-28 -1.20478889e-09] [-4.88923842e-10 2.64167449e-28 1.20478889e-09] [ 4.88923842e-10 -2.64167449e-28 -1.20478889e-09] [-4.88923842e-10 2.64167449e-28 1.20478889e-09]] stress = [-2.88490860e-11 -7.24869460e-11 -4.14499534e-11 -1.09784694e-31 4.84476417e-11 5.33123435e-32] energy per atom = -4.59640706666292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0