element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 14:38:43 -338.993767 2.249358 BFGS: 1 14:38:44 -339.978693 0.844942 BFGS: 2 14:38:44 -340.270497 0.624107 BFGS: 3 14:38:44 -340.435694 0.413641 BFGS: 4 14:38:44 -340.499771 0.222809 BFGS: 5 14:38:44 -340.508100 0.108867 BFGS: 6 14:38:44 -340.508746 0.101593 BFGS: 7 14:38:45 -340.509322 0.097768 BFGS: 8 14:38:45 -340.511922 0.092192 BFGS: 9 14:38:45 -340.517446 0.173230 BFGS: 10 14:38:45 -340.524184 0.223936 BFGS: 11 14:38:45 -340.531556 0.254022 BFGS: 12 14:38:45 -340.539403 0.272147 BFGS: 13 14:38:45 -340.547558 0.282328 BFGS: 14 14:38:45 -340.555885 0.286781 BFGS: 15 14:38:45 -340.564271 0.286910 BFGS: 16 14:38:45 -340.572618 0.283710 BFGS: 17 14:38:45 -340.580843 0.277925 BFGS: 18 14:38:45 -340.588879 0.270134 BFGS: 19 14:38:45 -340.596669 0.260792 BFGS: 20 14:38:45 -340.604170 0.250256 BFGS: 21 14:38:46 -340.611348 0.238806 BFGS: 22 14:38:46 -340.618178 0.226661 BFGS: 23 14:38:46 -340.624640 0.213991 BFGS: 24 14:38:46 -340.630723 0.200929 BFGS: 25 14:38:46 -340.636418 0.187577 BFGS: 26 14:38:46 -340.641720 0.174016 BFGS: 27 14:38:46 -340.646625 0.160309 BFGS: 28 14:38:46 -340.651134 0.146507 BFGS: 29 14:38:46 -340.655248 0.132650 BFGS: 30 14:38:46 -340.658969 0.118773 BFGS: 31 14:38:46 -340.662302 0.104905 BFGS: 32 14:38:46 -340.665251 0.091073 BFGS: 33 14:38:46 -340.667823 0.077303 BFGS: 34 14:38:46 -340.670026 0.071826 BFGS: 35 14:38:46 -340.671870 0.072909 BFGS: 36 14:38:46 -340.673368 0.073854 BFGS: 37 14:38:46 -340.674538 0.074622 BFGS: 38 14:38:46 -340.675404 0.075152 BFGS: 39 14:38:46 -340.676006 0.075330 BFGS: 40 14:38:46 -340.676424 0.074917 BFGS: 41 14:38:47 -340.676806 0.073493 BFGS: 42 14:38:47 -340.677457 0.070031 BFGS: 43 14:38:47 -340.678482 0.064128 BFGS: 44 14:38:47 -340.679982 0.055096 BFGS: 45 14:38:47 -340.682050 0.041393 BFGS: 46 14:38:47 -340.684721 0.026419 BFGS: 47 14:38:47 -340.685960 0.008550 BFGS: 48 14:38:47 -340.686194 0.003842 BFGS: 49 14:38:47 -340.686273 0.002742 BFGS: 50 14:38:47 -340.686276 0.001885 BFGS: 51 14:38:47 -340.686276 0.001046 BFGS: 52 14:38:47 -340.686276 0.000229 BFGS: 53 14:38:47 -340.686276 0.000029 BFGS: 54 14:38:47 -340.686276 0.000008 BFGS: 55 14:38:47 -340.686276 0.000001 BFGS: 56 14:38:47 -340.686276 0.000000 BFGS: 57 14:38:47 -340.686276 0.000000 Minimization converged after 57 steps. Maximum force component: 4.179237105941335e-12 eV/Angstrom Maximum stress component: 4.176133822397221e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.59138401e-16 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.59138401e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.56461034e-01 1.00000000e+00 2.50000000e-01] [2.38707602e-16 2.56461034e-01 2.50000000e-01] [7.43538966e-01 7.43538966e-01 2.50000000e-01] [9.23127701e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.89794367e-01 5.83333333e-01] [4.10205633e-01 7.68722993e-02 5.83333333e-01] [5.89794367e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.23127701e-01 9.16666667e-01] [7.68722993e-02 4.10205633e-01 9.16666667e-01] [7.43538966e-01 1.00000000e+00 7.50000000e-01] [6.89599739e-16 7.43538966e-01 7.50000000e-01] [2.56461034e-01 2.56461034e-01 7.50000000e-01] [4.10205633e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.68722993e-02 8.33333333e-02] [9.23127701e-01 5.89794367e-01 8.33333333e-02] [7.68722993e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.10205633e-01 4.16666667e-01] [5.89794367e-01 9.23127701e-01 4.16666667e-01] [5.71267261e-01 1.00000000e+00 2.50000000e-01] [4.24369070e-16 5.71267261e-01 2.50000000e-01] [4.28732739e-01 4.28732739e-01 2.50000000e-01] [2.37933928e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.04600595e-01 5.83333333e-01] [9.53994052e-02 7.62066072e-01 5.83333333e-01] [9.04600595e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.37933928e-01 9.16666667e-01] [7.62066072e-01 9.53994052e-02 9.16666667e-01] [4.28732739e-01 1.00000000e+00 7.50000000e-01] [2.38707602e-16 4.28732739e-01 7.50000000e-01] [5.71267261e-01 5.71267261e-01 7.50000000e-01] [9.53994052e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.62066072e-01 8.33333333e-02] [2.37933928e-01 9.04600595e-01 8.33333333e-02] [7.62066072e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.53994052e-02 4.16666667e-01] [9.04600595e-01 2.37933928e-01 4.16666667e-01]] cellpar = Cell([[16.74350903766807, -1.3902820201314314e-16, 1.2797921596772787e-16], [-8.371754518834031, 14.50030417511488, -2.86843473387889e-16], [-1.7769839596312434e-15, 3.2500083932216673e-15, 4.592153348990235]]) forces = [[ 7.79656579e-31 -7.94355769e-32 -1.61003122e-30] [ 1.83448607e-31 -3.57460096e-31 1.30815037e-30] [-2.24724543e-30 2.38306731e-31 -2.08800924e-30] [-3.66897214e-31 6.35484615e-31 8.05015611e-31] [ 7.10863352e-31 3.97177885e-32 4.82307361e-48] [ 2.01793468e-30 -3.17742308e-31 1.00626951e-30] [ 1.07776057e-30 3.97177885e-32 2.41504683e-30] [-6.76466738e-31 9.92944712e-31 -1.30815037e-30] [ 2.56828050e-30 -7.94355769e-31 4.02507805e-31] [ 1.60517531e-31 -3.97177885e-31 -5.03134757e-31] [-3.69190321e-30 3.97177885e-32 -4.02507805e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.79656579e-31 -7.94355769e-32 -1.61003122e-30] [ 1.83448607e-31 -3.17742308e-31 1.20752342e-30] [-2.38483189e-30 3.17742308e-31 -2.01253903e-30] [-3.66897214e-31 6.35484615e-31 8.05015611e-31] [ 7.33794428e-31 -6.09299518e-48 5.60876668e-48] [ 2.01793468e-30 -3.17742308e-31 1.20752342e-30] [ 2.94364338e-12 -2.19003362e-29 2.24997742e-29] [-1.47182169e-12 2.54926995e-12 -4.88193555e-29] [-1.47182169e-12 -2.54926995e-12 3.19546906e-29] [ 2.94364338e-12 -2.60309862e-29 2.16947586e-29] [-1.47182169e-12 2.54926995e-12 -5.12344024e-29] [-1.47182169e-12 -2.54926995e-12 2.95396438e-29] [ 2.94364338e-12 -2.19003362e-29 2.21978933e-29] [-1.47182169e-12 2.54926995e-12 -4.84168477e-29] [-1.47182169e-12 -2.54926995e-12 3.09484211e-29] [-2.94364338e-12 2.19003362e-29 -2.24997742e-29] [ 1.47182169e-12 -2.54926995e-12 4.96243711e-29] [ 1.47182169e-12 2.54926995e-12 -2.62189544e-29] [-2.94364338e-12 2.44422747e-29 -1.94966886e-29] [ 1.47182169e-12 -2.54926995e-12 4.96243711e-29] [ 1.47182169e-12 2.54926995e-12 -2.95396438e-29] [-2.94364338e-12 2.19003362e-29 -2.24997742e-29] [ 1.47182169e-12 -2.54926995e-12 4.88193555e-29] [ 1.47182169e-12 2.54926995e-12 -2.65208352e-29] [-4.17923711e-12 3.59728838e-29 -3.67741436e-29] [ 2.08961855e-12 -3.61932550e-12 7.48171742e-29] [ 2.08961855e-12 3.61932550e-12 -4.00555697e-29] [-4.17923711e-12 3.72438531e-29 -2.95290031e-29] [ 2.08961855e-12 -3.61932550e-12 7.11946039e-29] [ 2.08961855e-12 3.61932550e-12 -3.82442845e-29] [-4.17923711e-12 3.59728838e-29 -3.69753975e-29] [ 2.08961855e-12 -3.61932550e-12 7.48171742e-29] [ 2.08961855e-12 3.61932550e-12 -4.04580775e-29] [ 4.17923711e-12 -3.34309454e-29 2.96547868e-29] [-2.08961855e-12 3.61932550e-12 -7.19996196e-29] [-2.08961855e-12 -3.61932550e-12 3.90493001e-29] [ 4.17923711e-12 -4.10567607e-29 3.43590967e-29] [-2.08961855e-12 3.61932550e-12 -6.83770493e-29] [-2.08961855e-12 -3.61932550e-12 3.56279838e-29] [ 4.17923711e-12 -3.31132031e-29 2.96296300e-29] [-2.08961855e-12 3.61932550e-12 -7.17983656e-29] [-2.08961855e-12 -3.61932550e-12 3.88480462e-29]] stress = [-3.42510808e-12 -3.42510808e-12 -4.17613382e-12 2.23250182e-27 -1.33758452e-27 1.70069327e-27] energy per atom = -6.309005112740933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0