element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_hP14_186_ab_bc_b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5468', '1.3401961', '0.55315574', '0.82683114', '0.55579836', '0.33848546', '0.16994112', '0.27480827'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.55315574] [0.33333333 0.66666667 0.82683114] [0.33333333 0.66666667 0.55579836] [0.16994112 0.83005888 0.27480827] [0.33333333 0.66666667 0.33848546]] spacegroup = 186 cell = [[5.5468, 0, 0], [-2.7734, 4.8036697097115, 0], [0, 0, 7.4338]] ========================================= Step Time Energy fmax BFGS: 0 16:37:22 -90.946333 1.533749 BFGS: 1 16:37:22 -91.084367 1.185237 BFGS: 2 16:37:22 -91.187246 0.930898 BFGS: 3 16:37:22 -91.260304 0.869562 BFGS: 4 16:37:23 -91.367786 0.801102 BFGS: 5 16:37:23 -91.468435 0.751032 BFGS: 6 16:37:23 -91.557540 0.724096 BFGS: 7 16:37:23 -91.636290 0.692105 BFGS: 8 16:37:24 -91.706069 0.652586 BFGS: 9 16:37:24 -91.767970 0.607118 BFGS: 10 16:37:24 -91.822761 0.555456 BFGS: 11 16:37:25 -91.871007 0.497137 BFGS: 12 16:37:25 -91.913159 0.431524 BFGS: 13 16:37:25 -91.949622 0.358291 BFGS: 14 16:37:26 -91.980877 0.350648 BFGS: 15 16:37:26 -92.007448 0.375837 BFGS: 16 16:37:26 -92.030612 0.394896 BFGS: 17 16:37:26 -92.049778 0.413296 BFGS: 18 16:37:26 -92.065480 0.428100 BFGS: 19 16:37:26 -92.074766 0.468955 BFGS: 20 16:37:27 -92.083883 0.397621 BFGS: 21 16:37:27 -92.095608 0.287152 BFGS: 22 16:37:27 -92.098384 0.255942 BFGS: 23 16:37:27 -92.107336 0.249815 BFGS: 24 16:37:27 -92.117109 0.280465 BFGS: 25 16:37:28 -92.127969 0.286511 BFGS: 26 16:37:28 -92.139552 0.277787 BFGS: 27 16:37:28 -92.151416 0.259809 BFGS: 28 16:37:28 -92.163139 0.236866 BFGS: 29 16:37:29 -92.174310 0.226652 BFGS: 30 16:37:29 -92.184564 0.211543 BFGS: 31 16:37:29 -92.193630 0.191448 BFGS: 32 16:37:30 -92.201340 0.166803 BFGS: 33 16:37:30 -92.207611 0.138706 BFGS: 34 16:37:30 -92.212411 0.108243 BFGS: 35 16:37:31 -92.215735 0.076059 BFGS: 36 16:37:31 -92.217587 0.042433 BFGS: 37 16:37:31 -92.217973 0.023953 BFGS: 38 16:37:32 -92.217967 0.017427 BFGS: 39 16:37:32 -92.217971 0.004821 BFGS: 40 16:37:32 -92.217992 0.003093 BFGS: 41 16:37:33 -92.218011 0.001898 BFGS: 42 16:37:33 -92.218018 0.001140 BFGS: 43 16:37:33 -92.218020 0.000365 BFGS: 44 16:37:34 -92.218019 0.000137 BFGS: 45 16:37:34 -92.218018 0.000080 BFGS: 46 16:37:34 -92.218018 0.000061 BFGS: 47 16:37:35 -92.218018 0.000006 BFGS: 48 16:37:35 -92.218018 0.000001 BFGS: 49 16:37:35 -92.218018 0.000000 BFGS: 50 16:37:36 -92.218018 0.000000 Minimization converged after 50 steps. Maximum force component: 6.749132196161023e-09 eV/Angstrom Maximum stress component: 1.3532856322702273e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[1.67143362e-34 0.00000000e+00 5.47672350e-01] [0.00000000e+00 7.76068880e-35 4.76723496e-02] [3.33333333e-01 6.66666667e-01 8.10441185e-01] [6.66666667e-01 3.33333333e-01 3.10441185e-01] [3.33333333e-01 6.66666667e-01 5.46844564e-01] [6.66666667e-01 3.33333333e-01 4.68445638e-02] [1.63625326e-01 8.36374674e-01 2.83363256e-01] [1.63625326e-01 3.27250652e-01 2.83363256e-01] [6.72749348e-01 8.36374674e-01 2.83363256e-01] [8.36374674e-01 1.63625326e-01 7.83363256e-01] [8.36374674e-01 6.72749348e-01 7.83363256e-01] [3.27250652e-01 1.63625326e-01 7.83363256e-01] [3.33333333e-01 6.66666667e-01 3.43647643e-01] [6.66666667e-01 3.33333333e-01 8.43647643e-01]] cellpar = Cell([[5.163173167611509, 3.4064657783406716e-17, -4.302186221754612e-37], [-2.5815865838057546, 4.4714391272897345, -1.3222933570455439e-36], [6.462195440553559e-37, -7.557689130677608e-36, 7.7815577659148465]]) forces = [[ 7.63692274e-31 -5.87890586e-31 1.37149048e-09] [-1.35767515e-30 5.87890586e-31 1.37149048e-09] [ 4.03059811e-31 -1.57995595e-30 -5.10231412e-09] [-3.39418788e-31 -5.87890586e-31 -5.10231412e-09] [-5.51555531e-31 3.67431616e-31 3.58816891e-09] [ 5.09128182e-31 -2.93945293e-31 3.58816891e-09] [ 2.99409221e-09 -1.72863995e-09 2.29726224e-09] [ 1.11570356e-25 3.45727989e-09 2.29726224e-09] [-2.99409221e-09 -1.72863995e-09 2.29726224e-09] [-2.99409221e-09 1.72863995e-09 2.29726224e-09] [-3.78500152e-25 -3.45727989e-09 2.29726224e-09] [ 2.99409221e-09 1.72863995e-09 2.29726224e-09] [-6.78837576e-31 -1.17578117e-30 -6.74913220e-09] [-1.86680334e-30 1.46972647e-30 -6.74913220e-09]] stress = [ 1.35328563e-10 1.35328563e-10 -3.31336869e-11 7.55727647e-33 -1.30895868e-32 5.56985854e-27] energy per atom = -6.483246536685901 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0