element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_hP14_164_abd_di_d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6293', '1.2106301', '0.65585836', '0.96234313', '0.19758957', '0.17744247', '0.29247735'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.65585836] [0.33333333 0.66666667 0.96234313] [0.17744247 0.82255753 0.29247735] [0.33333333 0.66666667 0.19758957]] spacegroup = 164 cell = [[5.6293, 0, 0], [-2.81465, 4.8751168055237, 0], [0, 0, 6.815]] ========================================= Step Time Energy fmax BFGS: 0 15:36:11 -91.947484 1.492950 BFGS: 1 15:36:12 -92.128283 1.189653 BFGS: 2 15:36:12 -92.328840 1.120065 BFGS: 3 15:36:12 -92.483371 1.049142 BFGS: 4 15:36:12 -92.624750 0.884723 BFGS: 5 15:36:12 -92.737707 0.775709 BFGS: 6 15:36:12 -92.821316 0.748228 BFGS: 7 15:36:12 -92.882974 0.651329 BFGS: 8 15:36:12 -92.932419 0.541629 BFGS: 9 15:36:12 -92.977025 0.540758 BFGS: 10 15:36:12 -93.020451 0.544191 BFGS: 11 15:36:12 -93.058607 0.429882 BFGS: 12 15:36:12 -93.084880 0.343633 BFGS: 13 15:36:12 -93.098958 0.274476 BFGS: 14 15:36:12 -93.103569 0.189473 BFGS: 15 15:36:13 -93.109039 0.179676 BFGS: 16 15:36:13 -93.113175 0.163814 BFGS: 17 15:36:13 -93.117663 0.140801 BFGS: 18 15:36:13 -93.121862 0.129984 BFGS: 19 15:36:13 -93.124342 0.061669 BFGS: 20 15:36:13 -93.124940 0.058715 BFGS: 21 15:36:13 -93.125167 0.056057 BFGS: 22 15:36:13 -93.125446 0.051380 BFGS: 23 15:36:13 -93.126159 0.085160 BFGS: 24 15:36:13 -93.127597 0.113270 BFGS: 25 15:36:14 -93.129934 0.106441 BFGS: 26 15:36:14 -93.132055 0.053232 BFGS: 27 15:36:14 -93.132835 0.013834 BFGS: 28 15:36:14 -93.132947 0.003764 BFGS: 29 15:36:14 -93.132953 0.000615 BFGS: 30 15:36:14 -93.132952 0.000155 BFGS: 31 15:36:14 -93.132953 0.000040 BFGS: 32 15:36:14 -93.132953 0.000012 BFGS: 33 15:36:14 -93.132953 0.000009 BFGS: 34 15:36:15 -93.132953 0.000002 BFGS: 35 15:36:15 -93.132953 0.000000 BFGS: 36 15:36:15 -93.132953 0.000000 BFGS: 37 15:36:15 -93.132953 0.000000 Minimization converged after 37 steps. Maximum force component: 2.7453798828377905e-09 eV/Angstrom Maximum stress component: 8.647282740757365e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.67662068e-52 3.92912344e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 6.52077497e-01] [6.66666667e-01 3.33333333e-01 3.47922503e-01] [3.33333333e-01 6.66666667e-01 9.67330123e-01] [6.66666667e-01 3.33333333e-01 3.26698772e-02] [1.76400288e-01 8.23599712e-01 3.06775357e-01] [1.76400288e-01 3.52800575e-01 3.06775357e-01] [6.47199425e-01 8.23599712e-01 3.06775357e-01] [8.23599712e-01 1.76400288e-01 6.93224643e-01] [3.52800575e-01 1.76400288e-01 6.93224643e-01] [8.23599712e-01 6.47199425e-01 6.93224643e-01] [3.33333333e-01 6.66666667e-01 2.08444453e-01] [6.66666667e-01 3.33333333e-01 7.91555547e-01]] cellpar = Cell([[5.400166202574266, 2.45626117163315e-17, -8.513169581737273e-37], [-2.700083101287133, 4.676681116087462, -5.750902111303004e-37], [-4.20208229455699e-36, -2.098525317487491e-36, 6.5958376338523514]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.72443904e-27 5.03705723e-27 1.71297690e-09] [ 8.72443904e-27 -5.03705723e-27 -1.71297690e-09] [-1.05149180e-45 -5.25116363e-46 1.65048391e-09] [ 4.21560521e-31 5.27033827e-46 -1.65048391e-09] [ 2.37756872e-09 -1.37268994e-09 -1.35992259e-09] [-2.49100267e-26 2.74537988e-09 -1.35992259e-09] [-2.37756872e-09 -1.37268994e-09 -1.35992259e-09] [-2.37756872e-09 1.37268994e-09 1.35992259e-09] [ 2.37756872e-09 1.37268994e-09 1.35992259e-09] [-4.74768694e-26 -2.74537988e-09 1.35992259e-09] [-2.18110976e-27 1.25926431e-27 1.15217204e-09] [ 2.18110976e-27 -1.25926431e-27 -1.15217204e-09]] stress = [6.24410179e-11 6.24410179e-11 8.64728274e-11 2.17123263e-46 1.15333981e-46 7.51024731e-27] energy per atom = -6.548599034739257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0