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 09:37:16 -73.308281 0.777529 BFGS: 1 09:37:16 -73.363807 0.597817 BFGS: 2 09:37:16 -73.436125 0.310577 BFGS: 3 09:37:16 -73.446786 0.269954 BFGS: 4 09:37:16 -73.481120 0.235816 BFGS: 5 09:37:16 -73.484131 0.227623 BFGS: 6 09:37:16 -73.505365 0.141300 BFGS: 7 09:37:16 -73.512491 0.115888 BFGS: 8 09:37:16 -73.514931 0.101739 BFGS: 9 09:37:16 -73.519311 0.063638 BFGS: 10 09:37:16 -73.520143 0.069608 BFGS: 11 09:37:16 -73.521074 0.070065 BFGS: 12 09:37:16 -73.522081 0.069916 BFGS: 13 09:37:16 -73.523329 0.073181 BFGS: 14 09:37:16 -73.524349 0.080362 BFGS: 15 09:37:16 -73.525247 0.088514 BFGS: 16 09:37:16 -73.526263 0.094541 BFGS: 17 09:37:16 -73.527723 0.094948 BFGS: 18 09:37:16 -73.529419 0.083061 BFGS: 19 09:37:16 -73.530687 0.060968 BFGS: 20 09:37:16 -73.531247 0.045502 BFGS: 21 09:37:16 -73.531456 0.037610 BFGS: 22 09:37:16 -73.531675 0.032825 BFGS: 23 09:37:16 -73.532113 0.050719 BFGS: 24 09:37:16 -73.533006 0.073479 BFGS: 25 09:37:16 -73.534772 0.092865 BFGS: 26 09:37:16 -73.536803 0.091794 BFGS: 27 09:37:16 -73.538818 0.073853 BFGS: 28 09:37:16 -73.540520 0.042722 BFGS: 29 09:37:16 -73.541152 0.019672 BFGS: 30 09:37:16 -73.541223 0.015844 BFGS: 31 09:37:16 -73.541248 0.014023 BFGS: 32 09:37:16 -73.541256 0.013552 BFGS: 33 09:37:16 -73.541284 0.012227 BFGS: 34 09:37:16 -73.541328 0.017758 BFGS: 35 09:37:16 -73.541439 0.030253 BFGS: 36 09:37:16 -73.541654 0.042604 BFGS: 37 09:37:16 -73.541997 0.046399 BFGS: 38 09:37:16 -73.542314 0.031314 BFGS: 39 09:37:16 -73.542439 0.009467 BFGS: 40 09:37:17 -73.542455 0.003713 BFGS: 41 09:37:17 -73.542456 0.003463 BFGS: 42 09:37:17 -73.542457 0.003362 BFGS: 43 09:37:17 -73.542458 0.003177 BFGS: 44 09:37:17 -73.542462 0.002962 BFGS: 45 09:37:17 -73.542470 0.004288 BFGS: 46 09:37:17 -73.542485 0.006005 BFGS: 47 09:37:17 -73.542502 0.005619 BFGS: 48 09:37:17 -73.542511 0.002862 BFGS: 49 09:37:17 -73.542513 0.000688 BFGS: 50 09:37:17 -73.542513 0.000149 BFGS: 51 09:37:17 -73.542513 0.000052 BFGS: 52 09:37:17 -73.542513 0.000013 BFGS: 53 09:37:17 -73.542513 0.000001 BFGS: 54 09:37:17 -73.542513 0.000000 BFGS: 55 09:37:17 -73.542513 0.000000 BFGS: 56 09:37:17 -73.542513 0.000000 BFGS: 57 09:37:17 -73.542513 0.000000 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