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 16:09:16 -79.813596 0.627557 BFGS: 1 16:09:16 -79.857184 0.485811 BFGS: 2 16:09:16 -79.928962 0.360470 BFGS: 3 16:09:16 -79.940772 0.254690 BFGS: 4 16:09:16 -79.944165 0.103804 BFGS: 5 16:09:16 -79.944574 0.118195 BFGS: 6 16:09:16 -79.945124 0.128783 BFGS: 7 16:09:16 -79.946314 0.131419 BFGS: 8 16:09:16 -79.948160 0.158586 BFGS: 9 16:09:16 -79.949760 0.119152 BFGS: 10 16:09:16 -79.950410 0.037722 BFGS: 11 16:09:16 -79.950526 0.030917 BFGS: 12 16:09:16 -79.950575 0.028408 BFGS: 13 16:09:16 -79.950720 0.039080 BFGS: 14 16:09:16 -79.950975 0.060290 BFGS: 15 16:09:16 -79.951365 0.065774 BFGS: 16 16:09:16 -79.951657 0.039632 BFGS: 17 16:09:16 -79.951736 0.010151 BFGS: 18 16:09:16 -79.951744 0.000873 BFGS: 19 16:09:16 -79.951745 0.000222 BFGS: 20 16:09:16 -79.951745 0.000047 BFGS: 21 16:09:16 -79.951745 0.000003 BFGS: 22 16:09:16 -79.951745 0.000000 BFGS: 23 16:09:16 -79.951745 0.000000 BFGS: 24 16:09:16 -79.951745 0.000000 Minimization converged after 24 steps. Maximum force component: 9.280071711081917e-10 eV/Angstrom Maximum stress component: 4.295990786721969e-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 2.85665313e-32] [9.99999997e-01 4.11101019e-01 1.48052803e-32] [5.88898981e-01 5.88898988e-01 6.78943837e-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([[5.111795026477931, -1.994719127596118e-18, 4.4939837851999775e-37], [-2.5558975132389654, 4.426944351868834, 2.1728798059247535e-36], [-1.7913505074278975e-36, 8.060110421596229e-38, 8.753201117174942]]) forces = [[ 2.62532243e-33 4.54719183e-33 2.69350617e-69] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.58930832e-11 1.40061601e-29 2.30168605e-30] [ 1.79465416e-11 -3.10843219e-11 5.75421513e-31] [ 1.79465416e-11 3.10843219e-11 5.75421513e-31] [ 3.58930832e-11 -1.40061601e-29 5.75421513e-31] [-1.79465416e-11 3.10843219e-11 1.72626454e-30] [-1.79465416e-11 -3.10843219e-11 -5.75421513e-31] [ 5.04061906e-31 -2.91020277e-31 -9.28007171e-10] [-6.72082542e-31 -8.28300334e-48 -9.28007171e-10] [-3.36041271e-31 5.82040555e-31 9.28007171e-10] [ 4.83059327e-31 -2.54642743e-31 9.28007171e-10]] stress = [-4.29599079e-12 -4.29599079e-12 -1.85089519e-12 4.24119486e-33 1.46919300e-33 -1.93030247e-27] 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