element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 15:15:07 -109.729727 0.659165 BFGS: 1 15:15:07 -109.795228 0.581246 BFGS: 2 15:15:07 -109.904289 0.321289 BFGS: 3 15:15:07 -109.918344 0.345519 BFGS: 4 15:15:07 -109.961992 0.341181 BFGS: 5 15:15:07 -110.007914 0.266062 BFGS: 6 15:15:07 -110.038636 0.184396 BFGS: 7 15:15:07 -110.057958 0.131234 BFGS: 8 15:15:07 -110.063774 0.085026 BFGS: 9 15:15:07 -110.066292 0.055470 BFGS: 10 15:15:07 -110.066913 0.051497 BFGS: 11 15:15:07 -110.067115 0.048398 BFGS: 12 15:15:07 -110.067271 0.045301 BFGS: 13 15:15:07 -110.067684 0.037785 BFGS: 14 15:15:07 -110.068482 0.049198 BFGS: 15 15:15:07 -110.069866 0.054324 BFGS: 16 15:15:07 -110.071347 0.043778 BFGS: 17 15:15:07 -110.072183 0.043482 BFGS: 18 15:15:07 -110.072432 0.043638 BFGS: 19 15:15:08 -110.072547 0.044906 BFGS: 20 15:15:08 -110.072730 0.048003 BFGS: 21 15:15:08 -110.073084 0.053730 BFGS: 22 15:15:08 -110.073851 0.063054 BFGS: 23 15:15:08 -110.075337 0.074113 BFGS: 24 15:15:08 -110.076938 0.079679 BFGS: 25 15:15:08 -110.078537 0.095917 BFGS: 26 15:15:08 -110.080451 0.136091 BFGS: 27 15:15:08 -110.083298 0.023895 BFGS: 28 15:15:08 -110.083724 0.007002 BFGS: 29 15:15:08 -110.083746 0.000501 BFGS: 30 15:15:08 -110.083746 0.000141 BFGS: 31 15:15:08 -110.083746 0.000020 BFGS: 32 15:15:08 -110.083746 0.000005 BFGS: 33 15:15:08 -110.083746 0.000000 BFGS: 34 15:15:08 -110.083746 0.000000 Minimization converged after 34 steps. Maximum force component: 5.213850631771573e-09 eV/Angstrom Maximum stress component: 1.3861814993459619e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.22180841e-32 2.88870832e-01] [6.66666667e-01 3.33333333e-01 6.22204166e-01] [3.33333333e-01 6.66666667e-01 9.55537499e-01] [1.00000000e+00 1.00000000e+00 7.11129168e-01] [6.66666667e-01 3.33333333e-01 4.44625009e-02] [3.33333333e-01 6.66666667e-01 3.77795834e-01] [7.35383372e-01 7.69254171e-01 2.58850672e-01] [2.30745829e-01 9.66129201e-01 2.58850672e-01] [3.38707987e-02 2.64616628e-01 2.58850672e-01] [4.02050039e-01 1.02587504e-01 5.92184005e-01] [8.97412496e-01 2.99462535e-01 5.92184005e-01] [7.00537465e-01 5.97949961e-01 5.92184005e-01] [6.87167053e-02 4.35920837e-01 9.25517338e-01] [5.64079163e-01 6.32795868e-01 9.25517338e-01] [3.67204132e-01 9.31283295e-01 9.25517338e-01] [2.64616628e-01 2.30745829e-01 7.41149328e-01] [7.69254171e-01 3.38707987e-02 7.41149328e-01] [9.66129201e-01 7.35383372e-01 7.41149328e-01] [9.31283295e-01 5.64079163e-01 7.44826618e-02] [4.35920837e-01 3.67204132e-01 7.44826618e-02] [6.32795868e-01 6.87167053e-02 7.44826618e-02] [5.97949961e-01 8.97412496e-01 4.07815995e-01] [1.02587504e-01 7.00537465e-01 4.07815995e-01] [2.99462535e-01 4.02050039e-01 4.07815995e-01]] cellpar = Cell([[9.459868565905294, 9.175687300078923e-14, -3.786095578361916e-17], [-4.729934282952726, 8.192486494535796, -8.958910030679272e-17], [-2.277725398177956e-17, 4.648866295350751e-15, 5.523268572810546]]) forces = [[ 9.78467145e-27 -1.99693687e-24 -2.37253945e-09] [ 9.78591521e-27 -1.99693723e-24 -2.37253945e-09] [ 9.78550062e-27 -1.99693723e-24 -2.37253945e-09] [-9.78404958e-27 1.99693759e-24 2.37253945e-09] [-9.78373864e-27 1.99693741e-24 2.37253945e-09] [-9.78467145e-27 1.99693723e-24 2.37253945e-09] [-2.93385281e-09 -4.32657542e-09 2.07120885e-10] [ 5.21385063e-09 -3.77503357e-10 2.07120885e-10] [-2.27999782e-09 4.70407878e-09 2.07120885e-10] [-2.93385281e-09 -4.32657542e-09 2.07120885e-10] [ 5.21385063e-09 -3.77503357e-10 2.07120885e-10] [-2.27999782e-09 4.70407878e-09 2.07120885e-10] [-2.93385281e-09 -4.32657542e-09 2.07120885e-10] [ 5.21385063e-09 -3.77503357e-10 2.07120885e-10] [-2.27999782e-09 4.70407878e-09 2.07120885e-10] [ 2.93385281e-09 4.32657542e-09 -2.07120885e-10] [-5.21385063e-09 3.77503357e-10 -2.07120885e-10] [ 2.27999782e-09 -4.70407878e-09 -2.07120885e-10] [ 2.93385281e-09 4.32657542e-09 -2.07120885e-10] [-5.21385063e-09 3.77503357e-10 -2.07120885e-10] [ 2.27999782e-09 -4.70407878e-09 -2.07120885e-10] [ 2.93385281e-09 4.32657542e-09 -2.07120885e-10] [-5.21385063e-09 3.77503357e-10 -2.07120885e-10] [ 2.27999782e-09 -4.70407878e-09 -2.07120885e-10]] stress = [-1.38618150e-10 -1.38618150e-10 -2.16153176e-11 1.06368506e-25 -4.12859711e-27 3.48571941e-26] energy per atom = -4.5868227602811364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0