element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:32:17 -49.982524 1.113815 BFGS: 1 15:32:17 -50.034999 1.084708 BFGS: 2 15:32:17 -50.190671 0.990057 BFGS: 3 15:32:17 -50.331730 0.889665 BFGS: 4 15:32:17 -50.457221 0.782271 BFGS: 5 15:32:17 -50.565993 0.666527 BFGS: 6 15:32:17 -50.656690 0.541019 BFGS: 7 15:32:17 -50.727738 0.404296 BFGS: 8 15:32:17 -50.777346 0.254901 BFGS: 9 15:32:17 -50.803504 0.091408 BFGS: 10 15:32:17 -50.807092 0.006653 BFGS: 11 15:32:17 -50.807111 0.000157 BFGS: 12 15:32:17 -50.807111 0.000000 BFGS: 13 15:32:17 -50.807111 0.000000 Minimization converged after 13 steps. Maximum force component: 7.32475436278933e-32 eV/Angstrom Maximum stress component: 4.402753498198245e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.37667231e-34 5.00000000e-01] [7.50000000e-01 7.36768416e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.37667231e-34] [1.13631121e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [1.15590278e-37 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.37667231e-34] [7.50000000e-01 5.00000000e-01 2.37667231e-34] [5.00000000e-01 3.80267570e-33 7.50000000e-01] [5.00000000e-01 3.80267570e-33 2.50000000e-01]] cellpar = Cell([[6.482778250133576, -1.0080368634654355e-32, -1.0514305914542431e-32], [-4.3378903308301785e-33, 6.482778250133576, -1.407454564657781e-17], [1.7515787490496614e-32, -1.4074545646577935e-17, 6.482778250133576]]) forces = [[-2.33060366e-32 3.66237718e-32 3.66237718e-32] [ 1.33177352e-32 1.33177352e-32 -2.89136948e-50] [ 1.99766028e-32 -5.16062239e-32 1.99766028e-32] [ 1.33177352e-32 4.74444317e-32 1.33177352e-32] [ 1.99766028e-32 3.99532056e-32 3.66237718e-32] [ 6.65886760e-33 4.69847541e-50 -2.16413197e-32] [ 1.33177352e-32 -7.32475436e-32 -1.33177352e-32] [ 3.32943380e-32 6.28430630e-32 3.32943380e-32] [ 3.99532056e-32 -1.33177352e-32 1.66471690e-32] [-2.66354704e-32 3.99532056e-32 1.33177352e-32] [-1.03367141e-64 1.33177352e-32 -3.49590549e-32] [-1.99766028e-32 1.66471690e-32 3.53752341e-32]] stress = [-4.40275350e-13 -4.40275350e-13 -4.40275350e-13 2.15358720e-29 -1.95527059e-34 1.18543979e-50] energy per atom = -4.163191181223466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0