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 13:24:23 -90.946333 1.5337 BFGS: 1 13:24:23 -91.084367 1.1852 BFGS: 2 13:24:23 -91.187246 0.9309 BFGS: 3 13:24:23 -91.260304 0.8696 BFGS: 4 13:24:23 -91.367786 0.8011 BFGS: 5 13:24:23 -91.468435 0.7510 BFGS: 6 13:24:23 -91.557540 0.7241 BFGS: 7 13:24:23 -91.636290 0.6921 BFGS: 8 13:24:23 -91.706069 0.6526 BFGS: 9 13:24:23 -91.767970 0.6071 BFGS: 10 13:24:23 -91.822761 0.5555 BFGS: 11 13:24:23 -91.871007 0.4971 BFGS: 12 13:24:23 -91.913159 0.4315 BFGS: 13 13:24:23 -91.949622 0.3583 BFGS: 14 13:24:23 -91.980877 0.3506 BFGS: 15 13:24:23 -92.007448 0.3758 BFGS: 16 13:24:23 -92.030612 0.3949 BFGS: 17 13:24:23 -92.049778 0.4133 BFGS: 18 13:24:23 -92.065480 0.4281 BFGS: 19 13:24:23 -92.074766 0.4690 BFGS: 20 13:24:23 -92.083883 0.3976 BFGS: 21 13:24:23 -92.095608 0.2872 BFGS: 22 13:24:23 -92.098384 0.2559 BFGS: 23 13:24:24 -92.107336 0.2498 BFGS: 24 13:24:24 -92.117109 0.2805 BFGS: 25 13:24:24 -92.127969 0.2865 BFGS: 26 13:24:24 -92.139552 0.2778 BFGS: 27 13:24:24 -92.151416 0.2598 BFGS: 28 13:24:24 -92.163139 0.2369 BFGS: 29 13:24:24 -92.174310 0.2267 BFGS: 30 13:24:24 -92.184564 0.2115 BFGS: 31 13:24:24 -92.193630 0.1914 BFGS: 32 13:24:24 -92.201340 0.1668 BFGS: 33 13:24:24 -92.207611 0.1387 BFGS: 34 13:24:24 -92.212411 0.1082 BFGS: 35 13:24:24 -92.215735 0.0761 BFGS: 36 13:24:24 -92.217587 0.0424 BFGS: 37 13:24:24 -92.217973 0.0240 BFGS: 38 13:24:24 -92.217967 0.0174 BFGS: 39 13:24:24 -92.217971 0.0048 BFGS: 40 13:24:24 -92.217992 0.0031 BFGS: 41 13:24:24 -92.218011 0.0019 BFGS: 42 13:24:25 -92.218018 0.0011 BFGS: 43 13:24:25 -92.218020 0.0004 BFGS: 44 13:24:25 -92.218019 0.0001 BFGS: 45 13:24:25 -92.218018 0.0001 BFGS: 46 13:24:25 -92.218018 0.0001 BFGS: 47 13:24:25 -92.218018 0.0000 BFGS: 48 13:24:25 -92.218018 0.0000 BFGS: 49 13:24:25 -92.218018 0.0000 BFGS: 50 13:24:25 -92.218018 0.0000 Minimization converged after 50 steps. Maximum force component: 6.745109875736858e-09 eV/Angstrom Maximum stress component: 1.3407875096701834e-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 = [[1.24118680e-34 0.00000000e+00 5.47672350e-01] [0.00000000e+00 0.00000000e+00 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([[5.163173167611044, 3.179596963528134e-17, 3.519900353115855e-37], [-2.581586583805522, 4.4714391272893295, -4.189687812285893e-37], [3.648768893693032e-37, 3.213821611557095e-37, 7.781557765920756]]) forces = [[ 6.35841902e-47 5.60047103e-47 1.35603011e-09] [-1.69709394e-31 5.49596020e-47 1.35603011e-09] [-4.24273485e-31 1.46972647e-31 -5.07039065e-09] [ 4.24273485e-31 -1.46972647e-31 -5.07039065e-09] [-8.48546971e-31 2.93945293e-31 3.59002435e-09] [ 1.10311106e-30 -1.32275382e-30 3.59002435e-09] [ 2.97883550e-09 -1.71983148e-09 2.28981431e-09] [-3.51484465e-25 3.43966295e-09 2.28981431e-09] [-2.97883550e-09 -1.71983148e-09 2.28981431e-09] [-2.97883550e-09 1.71983148e-09 2.28981431e-09] [-6.21058413e-26 -3.43966295e-09 2.28981431e-09] [ 2.97883550e-09 1.71983148e-09 2.28981431e-09] [-6.78837576e-31 -1.17578117e-30 -6.74510988e-09] [-1.35767515e-30 -2.86937220e-46 -6.74510988e-09]] stress = [ 1.34078751e-10 1.34078751e-10 -3.56826864e-11 -1.88931912e-32 -6.54479341e-33 -2.00674715e-26] energy per atom = -6.483246536685715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0