element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_182_cg_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1119', '1.6888046', '0.43713398', '0.4208352'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.4208352 0. 0. ] [0.33333333 0.66666667 0.43713398]] spacegroup = 182 cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]] ========================================= Step Time Energy fmax BFGS: 0 17:29:42 -79.813596 0.627557 BFGS: 1 17:29:42 -79.857184 0.485811 BFGS: 2 17:29:42 -79.928962 0.360470 BFGS: 3 17:29:42 -79.940772 0.254690 BFGS: 4 17:29:42 -79.944165 0.103804 BFGS: 5 17:29:42 -79.944574 0.118195 BFGS: 6 17:29:42 -79.945124 0.128783 BFGS: 7 17:29:42 -79.946314 0.131419 BFGS: 8 17:29:42 -79.948160 0.158586 BFGS: 9 17:29:42 -79.949760 0.119152 BFGS: 10 17:29:42 -79.950410 0.037722 BFGS: 11 17:29:43 -79.950526 0.030917 BFGS: 12 17:29:43 -79.950575 0.028408 BFGS: 13 17:29:43 -79.950720 0.039080 BFGS: 14 17:29:43 -79.950975 0.060290 BFGS: 15 17:29:43 -79.951365 0.065774 BFGS: 16 17:29:43 -79.951657 0.039632 BFGS: 17 17:29:43 -79.951736 0.010151 BFGS: 18 17:29:43 -79.951744 0.000873 BFGS: 19 17:29:43 -79.951745 0.000222 BFGS: 20 17:29:43 -79.951745 0.000047 BFGS: 21 17:29:43 -79.951745 0.000003 BFGS: 22 17:29:43 -79.951745 0.000000 BFGS: 23 17:29:43 -79.951745 0.000000 BFGS: 24 17:29:43 -79.951745 0.000000 Minimization converged after 24 steps. Maximum force component: 9.279999685363195e-10 eV/Angstrom Maximum stress component: 4.296074299339736e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [4.11101012e-01 3.33333344e-09 5.64395670e-33] [9.99999997e-01 4.11101019e-01 9.67000755e-33] [5.88898981e-01 5.88898988e-01 9.36920537e-33] [5.88898981e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 5.88898988e-01 5.00000000e-01] [4.11101012e-01 4.11101019e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.37787980e-01] [6.66666663e-01 3.33333337e-01 9.37787980e-01] [6.66666663e-01 3.33333337e-01 5.62212020e-01] [3.33333330e-01 6.66666670e-01 6.22120200e-02]] cellpar = Cell([[5.111795026477929, 8.070777072923122e-19, 4.620676178602173e-37], [-2.5558975132389645, 4.426944351868835, -3.50837822012924e-37], [-2.8489581038275443e-37, -1.329650137330589e-36, 8.753201117174942]]) forces = [[ 1.05012897e-32 -1.81887673e-32 1.15084303e-30] [ 2.80928959e-68 1.31113626e-67 -8.63132270e-31] [-3.58935306e-11 -5.08502322e-30 2.87710757e-31] [ 1.79467653e-11 -3.10847094e-11 -7.19276891e-31] [ 1.79467653e-11 3.10847094e-11 -2.87710757e-31] [ 3.58935306e-11 7.41318544e-30 2.87710757e-31] [-1.79467653e-11 3.10847094e-11 -1.43855378e-31] [-1.79467653e-11 -3.10847094e-11 -5.75421513e-31] [-1.84822699e-30 8.73060832e-31 -9.27999969e-10] [ 3.36041271e-31 -5.82040555e-31 -9.27999969e-10] [-6.30077383e-32 -6.18418089e-31 9.27999969e-10] [-6.72082542e-31 1.16408111e-30 9.27999969e-10]] stress = [-4.29607430e-12 -4.29607430e-12 -1.85092658e-12 -8.48238972e-34 1.46919300e-33 -7.16319261e-28] energy per atom = -6.662645417077013 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0