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: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 14:30:35 -79.153423 0.4350 BFGS: 1 14:30:35 -79.166202 0.2406 BFGS: 2 14:30:35 -79.174750 0.2046 BFGS: 3 14:30:35 -79.183015 0.2621 BFGS: 4 14:30:35 -79.222148 0.6617 BFGS: 5 14:30:35 -79.260831 0.8782 BFGS: 6 14:30:35 -79.309410 0.7921 BFGS: 7 14:30:35 -79.347861 0.2915 BFGS: 8 14:30:35 -79.349694 0.2432 BFGS: 9 14:30:35 -79.350515 0.2290 BFGS: 10 14:30:35 -79.356919 0.2627 BFGS: 11 14:30:36 -79.369268 0.4079 BFGS: 12 14:30:36 -79.384832 0.4349 BFGS: 13 14:30:36 -79.402464 0.3544 BFGS: 14 14:30:36 -79.420703 0.1599 BFGS: 15 14:30:36 -79.429910 0.1250 BFGS: 16 14:30:36 -79.428436 0.0864 BFGS: 17 14:30:36 -79.428557 0.0747 BFGS: 18 14:30:36 -79.429464 0.0762 BFGS: 19 14:30:36 -79.430684 0.1070 BFGS: 20 14:30:36 -79.432024 0.1032 BFGS: 21 14:30:36 -79.433052 0.0530 BFGS: 22 14:30:36 -79.428710 0.0574 BFGS: 23 14:30:36 -79.431968 0.0040 BFGS: 24 14:30:37 -79.431823 0.0023 BFGS: 25 14:30:37 -79.431744 0.0007 BFGS: 26 14:30:37 -79.431750 0.0002 BFGS: 27 14:30:37 -79.431756 0.0000 BFGS: 28 14:30:37 -79.431756 0.0000 BFGS: 29 14:30:37 -79.431756 0.0000 Minimization converged after 29 steps. Maximum force component: 7.93956449145614e-09 eV/Angstrom Maximum stress component: 1.213440285331373e-10 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] [4.12070131e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 4.12070138e-01 0.00000000e+00] [5.87929862e-01 5.87929869e-01 0.00000000e+00] [5.87929862e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 5.87929869e-01 5.00000000e-01] [4.12070131e-01 4.12070138e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.36130537e-01] [6.66666663e-01 3.33333337e-01 9.36130537e-01] [6.66666663e-01 3.33333337e-01 5.63869463e-01] [3.33333330e-01 6.66666670e-01 6.38694629e-02]] cellpar = Cell([[4.9346797848422606, 2.0707399657833614e-17, 1.040740375320715e-40], [-2.4673398924211303, 4.273558053214924, 3.3689580870696336e-36], [1.8839204556837524e-36, 5.134342662194046e-36, 8.501692106092795]]) forces = [[-6.48795994e-30 1.79799620e-29 1.41741585e-65] [ 8.66142652e-29 -7.81004599e-29 -6.15677687e-65] [-3.70409842e-09 -1.55435104e-26 -7.81206674e-50] [ 1.85204921e-09 -3.20784333e-09 -2.52882717e-45] [ 1.85204921e-09 3.20784333e-09 -1.11777542e-30] [ 3.70409842e-09 1.55401391e-26 -5.58887711e-31] [-1.85204921e-09 3.20784333e-09 -5.58887711e-31] [-1.85204921e-09 -3.20784333e-09 -1.39721928e-30] [-2.20590638e-29 1.57324667e-29 7.93956449e-09] [-1.81662878e-29 3.14649335e-29 7.93956449e-09] [-1.62198998e-29 -7.86623337e-30 -7.93956449e-09] [-3.89277596e-29 2.24749525e-29 -7.93956449e-09]] stress = [ 1.21344029e-10 1.21344029e-10 3.07003875e-11 -8.68491244e-32 5.01423654e-32 -6.70211649e-26] energy per atom = -6.5232999255812985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0