element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 16:19:26 -450.924770 4.734310 BFGS: 1 16:19:26 -458.536057 3.102239 BFGS: 2 16:19:26 -462.782639 1.936312 BFGS: 3 16:19:26 -465.387952 1.232155 BFGS: 4 16:19:26 -466.291555 0.679015 BFGS: 5 16:19:26 -466.479077 0.672458 BFGS: 6 16:19:26 -466.911276 0.509385 BFGS: 7 16:19:26 -467.117101 0.606124 BFGS: 8 16:19:26 -467.311319 0.610904 BFGS: 9 16:19:26 -467.544706 0.500463 BFGS: 10 16:19:26 -467.781643 0.525041 BFGS: 11 16:19:26 -467.998183 0.458618 BFGS: 12 16:19:26 -468.139667 0.223013 BFGS: 13 16:19:26 -468.159735 0.248805 BFGS: 14 16:19:26 -468.167305 0.259526 BFGS: 15 16:19:26 -468.178726 0.265142 BFGS: 16 16:19:26 -468.197832 0.259271 BFGS: 17 16:19:26 -468.224338 0.237990 BFGS: 18 16:19:26 -468.249058 0.213604 BFGS: 19 16:19:26 -468.273110 0.189467 BFGS: 20 16:19:26 -468.296306 0.167012 BFGS: 21 16:19:26 -468.318582 0.158893 BFGS: 22 16:19:26 -468.340083 0.164684 BFGS: 23 16:19:26 -468.361026 0.166567 BFGS: 24 16:19:26 -468.381586 0.165446 BFGS: 25 16:19:26 -468.401857 0.161919 BFGS: 26 16:19:26 -468.421854 0.156395 BFGS: 27 16:19:26 -468.441520 0.171785 BFGS: 28 16:19:26 -468.460742 0.182144 BFGS: 29 16:19:26 -468.479350 0.186884 BFGS: 30 16:19:26 -468.497125 0.186036 BFGS: 31 16:19:26 -468.513792 0.179485 BFGS: 32 16:19:26 -468.529015 0.166893 BFGS: 33 16:19:26 -468.542374 0.147530 BFGS: 34 16:19:26 -468.553315 0.119824 BFGS: 35 16:19:27 -468.560993 0.079585 BFGS: 36 16:19:27 -468.563618 0.038070 BFGS: 37 16:19:27 -468.564300 0.021637 BFGS: 38 16:19:27 -468.565004 0.003920 BFGS: 39 16:19:27 -468.565043 0.001801 BFGS: 40 16:19:27 -468.565047 0.000923 BFGS: 41 16:19:27 -468.565047 0.000512 BFGS: 42 16:19:27 -468.565047 0.000089 BFGS: 43 16:19:27 -468.565047 0.000027 BFGS: 44 16:19:27 -468.565047 0.000003 BFGS: 45 16:19:27 -468.565047 0.000001 BFGS: 46 16:19:27 -468.565047 0.000000 BFGS: 47 16:19:27 -468.565047 0.000000 BFGS: 48 16:19:27 -468.565047 0.000000 BFGS: 49 16:19:27 -468.565047 0.000000 Minimization converged after 49 steps. Maximum force component: 8.520321027420214e-09 eV/Angstrom Maximum stress component: 7.012245472519573e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.85372544e-01 1.58022521e-33 2.50000000e-01] [9.14627456e-01 0.00000000e+00 7.50000000e-01] [4.14627456e-01 5.00000000e-01 2.50000000e-01] [8.53725437e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.85372544e-01 6.22796048e-33] [7.50000000e-01 9.14627456e-01 0.00000000e+00] [2.50000000e-01 4.14627456e-01 5.00000000e-01] [7.50000000e-01 8.53725437e-02 5.00000000e-01] [1.74618280e-16 2.50000000e-01 5.85372544e-01] [1.74618280e-16 7.50000000e-01 9.14627456e-01] [5.00000000e-01 2.50000000e-01 4.14627456e-01] [5.00000000e-01 7.50000000e-01 8.53725437e-02] [8.16210633e-01 0.00000000e+00 2.50000000e-01] [6.83789367e-01 0.00000000e+00 7.50000000e-01] [1.83789367e-01 5.00000000e-01 2.50000000e-01] [3.16210633e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.16210633e-01 0.00000000e+00] [7.50000000e-01 6.83789367e-01 0.00000000e+00] [2.50000000e-01 1.83789367e-01 5.00000000e-01] [7.50000000e-01 3.16210633e-01 5.00000000e-01] [1.74618280e-16 2.50000000e-01 8.16210633e-01] [1.74618280e-16 7.50000000e-01 6.83789367e-01] [5.00000000e-01 2.50000000e-01 1.83789367e-01] [5.00000000e-01 7.50000000e-01 3.16210633e-01] [4.99351887e-01 3.94584669e-01 5.85939573e-01] [6.48112926e-04 6.05415331e-01 8.59395730e-02] [5.00648113e-01 8.94584669e-01 9.14060427e-01] [9.99351887e-01 1.05415331e-01 4.14060427e-01] [5.85939573e-01 4.99351887e-01 3.94584669e-01] [8.59395730e-02 6.48112926e-04 6.05415331e-01] [9.14060427e-01 5.00648113e-01 8.94584669e-01] [4.14060427e-01 9.99351887e-01 1.05415331e-01] [3.94584669e-01 5.85939573e-01 4.99351887e-01] [6.05415331e-01 8.59395730e-02 6.48112926e-04] [8.94584669e-01 9.14060427e-01 5.00648113e-01] [1.05415331e-01 4.14060427e-01 9.99351887e-01] [9.99351887e-01 8.94584669e-01 8.59395730e-02] [5.00648113e-01 1.05415331e-01 5.85939573e-01] [6.48112926e-04 3.94584669e-01 4.14060427e-01] [4.99351887e-01 6.05415331e-01 9.14060427e-01] [8.59395730e-02 9.99351887e-01 8.94584669e-01] [5.85939573e-01 5.00648113e-01 1.05415331e-01] [4.14060427e-01 6.48112926e-04 3.94584669e-01] [9.14060427e-01 4.99351887e-01 6.05415331e-01] [8.94584669e-01 8.59395730e-02 9.99351887e-01] [1.05415331e-01 5.85939573e-01 5.00648113e-01] [3.94584669e-01 4.14060427e-01 6.48112926e-04] [6.05415331e-01 9.14060427e-01 4.99351887e-01] [8.60330080e-01 9.68819227e-01 1.01909419e-01] [6.39669920e-01 3.11807728e-02 6.01909419e-01] [1.39669920e-01 4.68819227e-01 3.98090581e-01] [3.60330080e-01 5.31180773e-01 8.98090581e-01] [1.01909419e-01 8.60330080e-01 9.68819227e-01] [6.01909419e-01 6.39669920e-01 3.11807728e-02] [3.98090581e-01 1.39669920e-01 4.68819227e-01] [8.98090581e-01 3.60330080e-01 5.31180773e-01] [9.68819227e-01 1.01909419e-01 8.60330080e-01] [3.11807728e-02 6.01909419e-01 6.39669920e-01] [4.68819227e-01 3.98090581e-01 1.39669920e-01] [5.31180773e-01 8.98090581e-01 3.60330080e-01] [3.60330080e-01 4.68819227e-01 6.01909419e-01] [1.39669920e-01 5.31180773e-01 1.01909419e-01] [6.39669920e-01 9.68819227e-01 8.98090581e-01] [8.60330080e-01 3.11807728e-02 3.98090581e-01] [6.01909419e-01 3.60330080e-01 4.68819227e-01] [1.01909419e-01 1.39669920e-01 5.31180773e-01] [8.98090581e-01 6.39669920e-01 9.68819227e-01] [3.98090581e-01 8.60330080e-01 3.11807728e-02] [4.68819227e-01 6.01909419e-01 3.60330080e-01] [5.31180773e-01 1.01909419e-01 1.39669920e-01] [9.68819227e-01 8.98090581e-01 6.39669920e-01] [3.11807728e-02 3.98090581e-01 8.60330080e-01]] cellpar = Cell([10.366975911994821, 10.366975911994821, 10.366975911994821]) forces = [[ 1.46762875e-09 -6.81508500e-31 6.81508500e-31] [-1.46762875e-09 -6.81508500e-31 -2.04452550e-30] [-1.46762875e-09 0.00000000e+00 -1.70377125e-30] [ 1.46762875e-09 0.00000000e+00 -4.42980525e-30] [ 0.00000000e+00 1.46762875e-09 -1.36301700e-30] [-2.04452550e-30 -1.46762875e-09 2.04452550e-30] [-1.36301700e-30 -1.46762875e-09 -6.81508500e-31] [-1.36301700e-30 1.46762875e-09 2.72603400e-30] [-1.36301700e-30 0.00000000e+00 1.46762875e-09] [ 2.04452550e-30 -2.04452550e-30 -1.46762875e-09] [-3.40754250e-31 -1.02226275e-30 -1.46762875e-09] [ 2.72603400e-30 -4.42980525e-30 1.46762875e-09] [-5.21319500e-09 1.70377125e-31 2.38527975e-30] [ 5.21319500e-09 1.91674266e-31 -3.06678825e-30] [ 5.21319500e-09 0.00000000e+00 -6.81508500e-31] [-5.21319500e-09 -6.81508500e-31 -2.72603400e-30] [-2.04452550e-30 -5.21319500e-09 1.70377125e-31] [ 2.72603400e-30 5.21319500e-09 3.40754250e-31] [-6.81508500e-31 5.21319500e-09 6.81508500e-31] [ 2.72603400e-30 -5.21319500e-09 0.00000000e+00] [ 1.70377125e-31 -2.04452550e-30 -5.21319500e-09] [ 2.87511399e-31 2.72603400e-30 5.21319500e-09] [ 6.81508500e-31 -6.81508500e-31 5.21319500e-09] [ 0.00000000e+00 2.72603400e-30 -5.21319500e-09] [ 4.05108341e-09 -1.28029024e-09 -7.32578017e-10] [-4.05108341e-09 1.28029024e-09 -7.32578017e-10] [-4.05108341e-09 -1.28029024e-09 7.32578017e-10] [ 4.05108341e-09 1.28029024e-09 7.32578017e-10] [-7.32578017e-10 4.05108341e-09 -1.28029024e-09] [-7.32578017e-10 -4.05108341e-09 1.28029024e-09] [ 7.32578017e-10 -4.05108341e-09 -1.28029024e-09] [ 7.32578017e-10 4.05108341e-09 1.28029024e-09] [-1.28029024e-09 -7.32578017e-10 4.05108341e-09] [ 1.28029024e-09 -7.32578017e-10 -4.05108341e-09] [-1.28029024e-09 7.32578017e-10 -4.05108341e-09] [ 1.28029024e-09 7.32578017e-10 4.05108341e-09] [ 4.05108341e-09 -1.28029024e-09 -7.32578017e-10] [-4.05108341e-09 1.28029024e-09 -7.32578017e-10] [-4.05108341e-09 -1.28029024e-09 7.32578017e-10] [ 4.05108341e-09 1.28029024e-09 7.32578017e-10] [-7.32578017e-10 4.05108341e-09 -1.28029024e-09] [-7.32578017e-10 -4.05108341e-09 1.28029024e-09] [ 7.32578017e-10 -4.05108341e-09 -1.28029024e-09] [ 7.32578017e-10 4.05108341e-09 1.28029024e-09] [-1.28029024e-09 -7.32578017e-10 4.05108341e-09] [ 1.28029024e-09 -7.32578017e-10 -4.05108341e-09] [-1.28029024e-09 7.32578017e-10 -4.05108341e-09] [ 1.28029024e-09 7.32578017e-10 4.05108341e-09] [ 1.28492153e-09 1.94291513e-09 -8.52032103e-09] [-1.28492153e-09 -1.94291513e-09 -8.52032103e-09] [-1.28492153e-09 1.94291513e-09 8.52032103e-09] [ 1.28492153e-09 -1.94291513e-09 8.52032103e-09] [-8.52032103e-09 1.28492153e-09 1.94291513e-09] [-8.52032103e-09 -1.28492153e-09 -1.94291513e-09] [ 8.52032103e-09 -1.28492153e-09 1.94291513e-09] [ 8.52032103e-09 1.28492153e-09 -1.94291513e-09] [ 1.94291513e-09 -8.52032103e-09 1.28492153e-09] [-1.94291513e-09 -8.52032103e-09 -1.28492153e-09] [ 1.94291513e-09 8.52032103e-09 -1.28492153e-09] [-1.94291513e-09 8.52032103e-09 1.28492153e-09] [ 1.28492153e-09 1.94291513e-09 -8.52032103e-09] [-1.28492153e-09 -1.94291513e-09 -8.52032103e-09] [-1.28492153e-09 1.94291513e-09 8.52032103e-09] [ 1.28492153e-09 -1.94291513e-09 8.52032103e-09] [-8.52032103e-09 1.28492153e-09 1.94291513e-09] [-8.52032103e-09 -1.28492153e-09 -1.94291513e-09] [ 8.52032103e-09 -1.28492153e-09 1.94291513e-09] [ 8.52032103e-09 1.28492153e-09 -1.94291513e-09] [ 1.94291513e-09 -8.52032103e-09 1.28492153e-09] [-1.94291513e-09 -8.52032103e-09 -1.28492153e-09] [ 1.94291513e-09 8.52032103e-09 -1.28492153e-09] [-1.94291513e-09 8.52032103e-09 1.28492153e-09]] stress = [-7.01224547e-11 -7.01224547e-11 -7.01224547e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.507847879327515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0