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 13:24:23 -91.947484 1.4930 BFGS: 1 13:24:23 -92.128283 1.1897 BFGS: 2 13:24:23 -92.328840 1.1201 BFGS: 3 13:24:23 -92.483371 1.0491 BFGS: 4 13:24:23 -92.624750 0.8847 BFGS: 5 13:24:23 -92.737707 0.7757 BFGS: 6 13:24:23 -92.821316 0.7482 BFGS: 7 13:24:23 -92.882974 0.6513 BFGS: 8 13:24:23 -92.932419 0.5416 BFGS: 9 13:24:23 -92.977025 0.5408 BFGS: 10 13:24:23 -93.020451 0.5442 BFGS: 11 13:24:23 -93.058607 0.4299 BFGS: 12 13:24:23 -93.084880 0.3436 BFGS: 13 13:24:23 -93.098958 0.2745 BFGS: 14 13:24:23 -93.103569 0.1895 BFGS: 15 13:24:24 -93.109039 0.1797 BFGS: 16 13:24:24 -93.113175 0.1638 BFGS: 17 13:24:24 -93.117663 0.1408 BFGS: 18 13:24:24 -93.121862 0.1300 BFGS: 19 13:24:24 -93.124342 0.0617 BFGS: 20 13:24:24 -93.124940 0.0587 BFGS: 21 13:24:24 -93.125167 0.0561 BFGS: 22 13:24:24 -93.125446 0.0514 BFGS: 23 13:24:24 -93.126159 0.0852 BFGS: 24 13:24:24 -93.127597 0.1133 BFGS: 25 13:24:24 -93.129934 0.1064 BFGS: 26 13:24:24 -93.132055 0.0532 BFGS: 27 13:24:24 -93.132835 0.0138 BFGS: 28 13:24:24 -93.132947 0.0038 BFGS: 29 13:24:24 -93.132953 0.0006 BFGS: 30 13:24:24 -93.132952 0.0002 BFGS: 31 13:24:25 -93.132953 0.0000 BFGS: 32 13:24:25 -93.132953 0.0000 BFGS: 33 13:24:25 -93.132953 0.0000 BFGS: 34 13:24:25 -93.132953 0.0000 BFGS: 35 13:24:25 -93.132953 0.0000 BFGS: 36 13:24:25 -93.132953 0.0000 BFGS: 37 13:24:25 -93.132953 0.0000 Minimization converged after 37 steps. Maximum force component: 3.3178179440220648e-09 eV/Angstrom Maximum stress component: 1.9372707078419664e-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. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.6520775 ] [0.66666667 0.33333333 0.3479225 ] [0.33333333 0.66666667 0.96733012] [0.66666667 0.33333333 0.03266988] [0.17640029 0.82359971 0.30677536] [0.17640029 0.35280058 0.30677536] [0.64719942 0.82359971 0.30677536] [0.82359971 0.17640029 0.69322464] [0.35280058 0.17640029 0.69322464] [0.82359971 0.64719942 0.69322464] [0.33333333 0.66666667 0.20844445] [0.66666667 0.33333333 0.79155555]] cellpar = Cell([[5.400166202327738, 2.9189499168664896e-18, 8.638030125358932e-38], [-2.700083101163869, 4.67668111587396, 7.926230839491005e-38], [1.5497788420117392e-37, 8.583680279816336e-37, 6.595837634135278]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.27036586e-27 7.55558584e-27 6.70572300e-10] [ 1.01785122e-26 -2.51852861e-27 -6.70572300e-10] [-3.99373125e-31 1.78779522e-46 1.37542933e-09] [ 1.77499167e-31 -3.07437575e-31 -1.37542933e-09] [ 2.87331462e-09 -1.65890897e-09 -4.12652145e-10] [ 1.34741718e-25 3.31781794e-09 -4.12652145e-10] [-2.87331462e-09 -1.65890897e-09 -4.12652145e-10] [-2.87331462e-09 1.65890897e-09 4.12652145e-10] [ 2.87331462e-09 1.65890897e-09 4.12652145e-10] [-1.34741718e-25 -3.31781794e-09 4.12652145e-10] [ 5.45277440e-27 -6.29632153e-28 9.84144221e-10] [-3.27166464e-27 -6.29632153e-28 -9.84144221e-10]] stress = [ 1.87788091e-11 1.87788091e-11 -1.93727071e-11 -6.19768495e-48 -1.60743774e-48 1.73784645e-27] energy per atom = -6.548599034694946 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0