element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 -62.667394 4.9603 BFGS: 1 16:52:28 -63.643238 3.1854 BFGS: 2 16:52:28 -63.832067 2.4600 BFGS: 3 16:52:28 -64.021394 1.8190 BFGS: 4 16:52:28 -64.185268 1.3280 BFGS: 5 16:52:28 -64.322821 0.9683 BFGS: 6 16:52:28 -64.433937 0.7239 BFGS: 7 16:52:28 -64.521211 0.5769 BFGS: 8 16:52:28 -64.590006 0.5074 BFGS: 9 16:52:28 -64.646785 0.5439 BFGS: 10 16:52:28 -64.696925 0.8234 BFGS: 11 16:52:28 -64.743560 1.0610 BFGS: 12 16:52:28 -64.787857 1.2404 BFGS: 13 16:52:28 -64.829992 1.3470 BFGS: 14 16:52:28 -64.870294 1.3678 BFGS: 15 16:52:28 -64.910532 1.2890 BFGS: 16 16:52:28 -64.956138 1.1428 BFGS: 17 16:52:28 -65.023353 1.0571 BFGS: 18 16:52:28 -65.087944 0.9644 BFGS: 19 16:52:28 -65.146598 0.8741 BFGS: 20 16:52:28 -65.201463 0.7850 BFGS: 21 16:52:28 -65.252918 0.6970 BFGS: 22 16:52:28 -65.300686 0.6103 BFGS: 23 16:52:28 -65.344228 0.5254 BFGS: 24 16:52:28 -65.382923 0.4426 BFGS: 25 16:52:28 -65.416149 0.3624 BFGS: 26 16:52:29 -65.443321 0.2851 BFGS: 27 16:52:29 -65.463911 0.2114 BFGS: 28 16:52:29 -65.477446 0.1419 BFGS: 29 16:52:29 -65.483528 0.1340 BFGS: 30 16:52:29 -65.484331 0.1482 BFGS: 31 16:52:29 -65.485990 0.1625 BFGS: 32 16:52:29 -65.487670 0.1602 BFGS: 33 16:52:29 -65.490415 0.1414 BFGS: 34 16:52:29 -65.494852 0.1655 BFGS: 35 16:52:29 -65.500277 0.1816 BFGS: 36 16:52:29 -65.506698 0.1818 BFGS: 37 16:52:29 -65.513710 0.1671 BFGS: 38 16:52:29 -65.519809 0.1420 BFGS: 39 16:52:29 -65.524659 0.1102 BFGS: 40 16:52:29 -65.528159 0.0732 BFGS: 41 16:52:29 -65.530144 0.0317 BFGS: 42 16:52:29 -65.530520 0.0212 BFGS: 43 16:52:29 -65.530546 0.0135 BFGS: 44 16:52:29 -65.530559 0.0028 BFGS: 45 16:52:29 -65.530560 0.0013 BFGS: 46 16:52:29 -65.530560 0.0002 BFGS: 47 16:52:29 -65.530560 0.0000 BFGS: 48 16:52:29 -65.530560 0.0000 BFGS: 49 16:52:29 -65.530560 0.0000 BFGS: 50 16:52:29 -65.530560 0.0000 BFGS: 51 16:52:29 -65.530560 0.0000 BFGS: 52 16:52:29 -65.530560 0.0000 Minimization converged after 52 steps. Maximum force component: 2.658643477896836e-09 eV/Angstrom Maximum stress component: 2.1501847924303697e-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'] basis = [[6.40654125e-36 3.02410642e-01 1.67338369e-34] [0.00000000e+00 6.97589358e-01 3.34676738e-34] [8.63964004e-37 8.02410642e-01 5.00000000e-01] [0.00000000e+00 1.97589358e-01 5.00000000e-01] [5.00000000e-01 3.02410642e-01 5.00000000e-01] [5.00000000e-01 6.97589358e-01 5.00000000e-01] [5.00000000e-01 8.02410642e-01 6.69353476e-34] [5.00000000e-01 1.97589358e-01 0.00000000e+00] [2.08986413e-01 1.00000000e+00 0.00000000e+00] [7.91013587e-01 1.00000000e+00 0.00000000e+00] [2.08986413e-01 5.00000000e-01 5.00000000e-01] [7.91013587e-01 5.00000000e-01 5.00000000e-01] [7.08986413e-01 1.00000000e+00 5.00000000e-01] [2.91013587e-01 1.00000000e+00 5.00000000e-01] [7.08986413e-01 5.00000000e-01 0.00000000e+00] [2.91013587e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.653314720959446, -2.0221217313740275e-54, 1.1414233934529457e-37], [1.546102280007061e-53, 9.377684699355981, -1.4378907764871437e-17], [6.8952638708742806e-37, -6.835612969954056e-18, 4.603678060061773]]) forces = [[ 4.38331515e-63 2.65864348e-09 -4.07652748e-27] [-4.38331515e-63 -2.65864348e-09 4.07652748e-27] [ 4.38331515e-63 2.65864348e-09 -4.07652748e-27] [-4.38331515e-63 -2.65864348e-09 4.07652748e-27] [ 4.38331515e-63 2.65864348e-09 -4.07652748e-27] [-4.38331515e-63 -2.65864348e-09 4.07652748e-27] [ 4.38331515e-63 2.65864348e-09 -4.07652748e-27] [-4.38331515e-63 -2.65864348e-09 4.07652748e-27] [-3.44521907e-10 -2.88972220e-32 -6.91170558e-48] [ 3.44521907e-10 2.88972220e-32 6.91170558e-48] [-3.44521907e-10 -8.42554349e-50 5.67447132e-32] [ 3.44521907e-10 1.68510870e-49 -1.13489426e-31] [-3.44521907e-10 6.43414709e-33 1.13489426e-31] [ 3.44521907e-10 1.68510870e-49 -1.13489426e-31] [-3.44521907e-10 -1.68510870e-49 1.13489426e-31] [ 3.44521907e-10 1.68510870e-49 -1.13489426e-31]] stress = [ 7.02376486e-11 -1.67680682e-12 -2.15018479e-10 -2.34382580e-26 -3.18762688e-47 -3.59810570e-63] energy per atom = -4.095659999662081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0