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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 15:05:22 -78.225786 0.4967 BFGS: 1 15:05:22 -78.235739 0.4380 BFGS: 2 15:05:22 -78.272647 0.1703 BFGS: 3 15:05:23 -78.279394 0.2128 BFGS: 4 15:05:23 -78.294604 0.2728 BFGS: 5 15:05:23 -78.316093 0.3100 BFGS: 6 15:05:23 -78.339006 0.3224 BFGS: 7 15:05:23 -78.362039 0.3173 BFGS: 8 15:05:23 -78.384187 0.3027 BFGS: 9 15:05:23 -78.404534 0.3352 BFGS: 10 15:05:23 -78.421842 0.3479 BFGS: 11 15:05:23 -78.433051 0.2923 BFGS: 12 15:05:23 -78.435129 0.2147 BFGS: 13 15:05:23 -78.437630 0.1438 BFGS: 14 15:05:23 -78.438448 0.1232 BFGS: 15 15:05:23 -78.440044 0.1114 BFGS: 16 15:05:23 -78.443573 0.1262 BFGS: 17 15:05:23 -78.448982 0.1208 BFGS: 18 15:05:23 -78.455969 0.0986 BFGS: 19 15:05:23 -78.459998 0.0343 BFGS: 20 15:05:23 -78.460719 0.0106 BFGS: 21 15:05:23 -78.460804 0.0010 BFGS: 22 15:05:23 -78.460795 0.0002 BFGS: 23 15:05:23 -78.460794 0.0000 BFGS: 24 15:05:23 -78.460794 0.0000 BFGS: 25 15:05:23 -78.460794 0.0000 BFGS: 26 15:05:23 -78.460794 0.0000 Minimization converged after 26 steps. Maximum force component: 1.5455304084659535e-09 eV/Angstrom Maximum stress component: 8.474791327716168e-11 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] [3.83866484e-01 3.33333344e-09 0.00000000e+00] [9.99999997e-01 3.83866491e-01 0.00000000e+00] [6.16133509e-01 6.16133516e-01 1.08581948e-32] [6.16133509e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 6.16133516e-01 5.00000000e-01] [3.83866484e-01 3.83866491e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.38438309e-01] [6.66666663e-01 3.33333337e-01 9.38438309e-01] [6.66666663e-01 3.33333337e-01 5.61561691e-01] [3.33333330e-01 6.66666670e-01 6.15616911e-02]] cellpar = Cell([[4.886779569590577, 1.9813274284470958e-18, 4.388745895024971e-37], [-2.4433897847952886, 4.232075249960223, 9.510524525617027e-38], [4.8039749534723056e-36, -6.3275407750545195e-37, 8.54900075696886]]) forces = [[ 7.12771469e-31 -8.86794033e-31 -1.89664189e-69] [-1.28499645e-30 5.56419785e-31 -7.40486165e-68] [ 1.54553041e-09 6.26629817e-28 1.38801846e-46] [-7.72765204e-10 1.33846860e-09 3.00787147e-47] [-7.72765204e-10 -1.33846860e-09 -1.68880560e-46] [-1.54553041e-09 -6.27742657e-28 -1.38801846e-46] [ 7.72765204e-10 -1.33846860e-09 -2.80998853e-31] [ 7.72765204e-10 1.33846860e-09 1.68880560e-46] [-3.85498935e-30 6.67703743e-30 1.53848511e-09] [ 5.79200702e-46 -8.90271657e-30 1.53848511e-09] [ 7.70997871e-30 4.45135828e-30 -1.53848511e-09] [ 7.70997871e-30 1.16996921e-46 -1.53848511e-09]] stress = [ 8.47479133e-11 8.47479133e-11 1.74789047e-12 -2.24446688e-47 -5.76826739e-47 -2.09431075e-26] energy per atom = -6.442392898013426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0