element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI36_217_g_d Parameter names: ['a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9828', '0.14770987', '0.51621582'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.14770987 0.14770987 0.51621582] [0.25 0.5 0. ]] spacegroup = 217 cell = [[8.9828, 0, 0], [0, 8.9828, 0], [0, 0, 8.9828]] ========================================= Step Time Energy fmax BFGS: 0 15:55:09 -239.670784 0.761126 BFGS: 1 15:55:10 -239.861279 0.632618 BFGS: 2 15:55:10 -240.275675 0.210780 BFGS: 3 15:55:10 -240.291494 0.215613 BFGS: 4 15:55:10 -240.506226 0.283502 BFGS: 5 15:55:10 -240.664803 0.365498 BFGS: 6 15:55:10 -240.781180 0.389662 BFGS: 7 15:55:10 -240.895776 0.330080 BFGS: 8 15:55:10 -240.949487 0.238991 BFGS: 9 15:55:10 -240.952966 0.248823 BFGS: 10 15:55:10 -240.965409 0.261668 BFGS: 11 15:55:10 -240.991876 0.261196 BFGS: 12 15:55:10 -241.017589 0.242374 BFGS: 13 15:55:10 -241.043823 0.213695 BFGS: 14 15:55:10 -241.068787 0.179122 BFGS: 15 15:55:10 -241.090534 0.141005 BFGS: 16 15:55:10 -241.107650 0.100777 BFGS: 17 15:55:10 -241.119285 0.059276 BFGS: 18 15:55:10 -241.124962 0.017054 BFGS: 19 15:55:10 -241.125503 0.000713 BFGS: 20 15:55:10 -241.125503 0.000198 BFGS: 21 15:55:10 -241.125503 0.000073 BFGS: 22 15:55:10 -241.125503 0.000035 BFGS: 23 15:55:10 -241.125503 0.000006 BFGS: 24 15:55:10 -241.125503 0.000000 BFGS: 25 15:55:11 -241.125503 0.000000 Minimization converged after 25 steps. Maximum force component: 5.0358663836180825e-09 eV/Angstrom Maximum stress component: 1.9535299792024533e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.43763756e-01 1.43763756e-01 5.43637847e-01] [8.56236244e-01 8.56236244e-01 5.43637847e-01] [8.56236244e-01 1.43763756e-01 4.56362153e-01] [1.43763756e-01 8.56236244e-01 4.56362153e-01] [5.43637847e-01 1.43763756e-01 1.43763756e-01] [5.43637847e-01 8.56236244e-01 8.56236244e-01] [4.56362153e-01 8.56236244e-01 1.43763756e-01] [4.56362153e-01 1.43763756e-01 8.56236244e-01] [1.43763756e-01 5.43637847e-01 1.43763756e-01] [8.56236244e-01 5.43637847e-01 8.56236244e-01] [1.43763756e-01 4.56362153e-01 8.56236244e-01] [8.56236244e-01 4.56362153e-01 1.43763756e-01] [6.43763756e-01 6.43763756e-01 4.36378469e-02] [3.56236244e-01 3.56236244e-01 4.36378469e-02] [3.56236244e-01 6.43763756e-01 9.56362153e-01] [6.43763756e-01 3.56236244e-01 9.56362153e-01] [4.36378469e-02 6.43763756e-01 6.43763756e-01] [4.36378469e-02 3.56236244e-01 3.56236244e-01] [9.56362153e-01 3.56236244e-01 6.43763756e-01] [9.56362153e-01 6.43763756e-01 3.56236244e-01] [6.43763756e-01 4.36378469e-02 6.43763756e-01] [3.56236244e-01 4.36378469e-02 3.56236244e-01] [6.43763756e-01 9.56362153e-01 3.56236244e-01] [3.56236244e-01 9.56362153e-01 6.43763756e-01] [2.50000000e-01 5.00000000e-01 9.88754531e-17] [7.50000000e-01 5.00000000e-01 9.88754531e-17] [4.94377265e-17 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 2.47188633e-17 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.88754531e-17] [5.00000000e-01 7.50000000e-01 9.88754531e-17] [2.50000000e-01 2.47188633e-17 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [4.94377265e-17 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[8.897901144146868, 3.545021932592746e-32, -2.3514366703417567e-32], [-2.605155168582461e-32, 8.897901144146866, 7.013672405964608e-18], [-4.7207082947935575e-33, 7.013672405964568e-18, 8.897901144146868]]) forces = [[ 2.14564509e-09 2.14564509e-09 -5.03586638e-09] [-2.14564509e-09 -2.14564509e-09 -5.03586638e-09] [-2.14564509e-09 2.14564509e-09 5.03586638e-09] [ 2.14564509e-09 -2.14564509e-09 5.03586638e-09] [-5.03586638e-09 2.14564509e-09 2.14564509e-09] [-5.03586638e-09 -2.14564509e-09 -2.14564509e-09] [ 5.03586638e-09 -2.14564509e-09 2.14564509e-09] [ 5.03586638e-09 2.14564509e-09 -2.14564509e-09] [ 2.14564509e-09 -5.03586638e-09 2.14564509e-09] [-2.14564509e-09 -5.03586638e-09 -2.14564509e-09] [ 2.14564509e-09 5.03586638e-09 -2.14564509e-09] [-2.14564509e-09 5.03586638e-09 2.14564509e-09] [ 2.14564509e-09 2.14564509e-09 -5.03586638e-09] [-2.14564509e-09 -2.14564509e-09 -5.03586638e-09] [-2.14564509e-09 2.14564509e-09 5.03586638e-09] [ 2.14564509e-09 -2.14564509e-09 5.03586638e-09] [-5.03586638e-09 2.14564509e-09 2.14564509e-09] [-5.03586638e-09 -2.14564509e-09 -2.14564509e-09] [ 5.03586638e-09 -2.14564509e-09 2.14564509e-09] [ 5.03586638e-09 2.14564509e-09 -2.14564509e-09] [ 2.14564509e-09 -5.03586638e-09 2.14564509e-09] [-2.14564509e-09 -5.03586638e-09 -2.14564509e-09] [ 2.14564509e-09 5.03586638e-09 -2.14564509e-09] [-2.14564509e-09 5.03586638e-09 2.14564509e-09] [-2.92466931e-31 -1.16522050e-63 7.72898525e-64] [ 1.46233466e-30 2.92466931e-31 2.30533832e-49] [-2.92466931e-31 -2.48596892e-30 7.31167328e-32] [ 1.19607939e-63 -3.29025298e-31 -4.38700397e-31] [ 3.11772444e-64 -1.46233466e-31 2.19350198e-31] [ 1.46233466e-31 2.53587215e-48 3.21713624e-30] [ 1.12287978e-62 -3.80207011e-30 -1.82791832e-31] [-5.84933863e-31 1.77308077e-30 -7.31167328e-32] [ 7.31167328e-31 1.46233466e-31 -1.46233466e-31] [ 1.82791832e-30 1.15266916e-49 1.46233466e-31] [ 1.46233466e-31 2.36297178e-48 2.99778605e-30] [ 2.64358311e-63 -5.84933863e-31 -1.75480159e-30]] stress = [ 1.95352998e-11 1.95352998e-11 1.95352998e-11 -8.19735876e-27 -3.32126880e-33 5.85831972e-49] energy per atom = -6.697930649329544 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0