element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_tP10_127_c_bg_a Parameter names: ['a', 'c/a', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0863', '0.71462556', '0.23370742'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0.5 ] [0. 0. 0.5 ] [0.23370742 0.73370742 0. ] [0. 0. 0. ]] spacegroup = 127 cell = [[5.0863, 0, 0], [0, 5.0863, 0], [0, 0, 3.6348]] ========================================= Step Time Energy fmax BFGS: 0 10:50:36 -48.793107 6.6649 BFGS: 1 10:50:36 -49.786579 6.3151 BFGS: 2 10:50:36 -50.747083 5.9914 BFGS: 3 10:50:36 -51.684421 5.7102 BFGS: 4 10:50:36 -52.609017 5.4563 BFGS: 5 10:50:37 -53.522476 5.2128 BFGS: 6 10:50:37 -54.430869 4.9925 BFGS: 7 10:50:37 -55.334753 4.7933 BFGS: 8 10:50:37 -56.237065 4.6137 BFGS: 9 10:50:37 -57.141777 4.4558 BFGS: 10 10:50:37 -58.052776 4.3261 BFGS: 11 10:50:37 -58.954120 4.0921 BFGS: 12 10:50:37 -59.887325 4.0692 BFGS: 13 10:50:37 -60.863476 4.0899 BFGS: 14 10:50:37 -61.899103 4.2088 BFGS: 15 10:50:37 -63.180665 6.6282 BFGS: 16 10:50:37 -63.810652 1.5873 BFGS: 17 10:50:37 -63.858971 1.3230 BFGS: 18 10:50:37 -63.560052 6.1675 BFGS: 19 10:50:37 -63.886437 0.9768 BFGS: 20 10:50:37 -63.899150 0.6542 BFGS: 21 10:50:37 -63.910823 0.8641 BFGS: 22 10:50:37 -63.917922 0.5943 BFGS: 23 10:50:37 -63.944724 0.4015 BFGS: 24 10:50:37 -63.974162 0.7600 BFGS: 25 10:50:37 -63.984280 0.6648 BFGS: 26 10:50:37 -63.994816 0.1359 BFGS: 27 10:50:37 -63.995101 0.0329 BFGS: 28 10:50:37 -63.995100 0.0068 BFGS: 29 10:50:37 -63.995099 0.0068 BFGS: 30 10:50:37 -63.995063 0.0053 BFGS: 31 10:50:37 -63.995055 0.0044 BFGS: 32 10:50:37 -63.995063 0.0013 BFGS: 33 10:50:37 -63.995069 0.0002 BFGS: 34 10:50:37 -63.995070 0.0000 BFGS: 35 10:50:38 -63.995070 0.0000 BFGS: 36 10:50:38 -63.995070 0.0000 Minimization converged after 36 steps. Maximum force component: 3.787388871225472e-09 eV/Angstrom Maximum stress component: 9.481110297645749e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.69386788e-01 6.69386788e-01 0.00000000e+00] [8.30613212e-01 3.30613212e-01 0.00000000e+00] [3.30613212e-01 1.69386788e-01 0.00000000e+00] [6.69386788e-01 8.30613212e-01 1.58325198e-33] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.424789231364344, 6.508143121988412e-35, -2.0155501196233825e-32], [1.984091736973065e-35, 5.424789231364346, 4.1748093428608045e-17], [-8.346866450270145e-33, 2.969517951891216e-17, 3.892605785738905]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.78738887e-09 3.78738887e-09 2.13135693e-26] [-3.78738887e-09 -3.78738887e-09 -2.13135693e-26] [-3.78738887e-09 3.78738887e-09 1.65692999e-26] [ 3.78738887e-09 -3.78738887e-09 -1.65692999e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.62823264e-11 3.62823264e-11 -9.48111030e-11 -1.57483000e-26 -3.06032172e-28 -4.43512042e-44] energy per atom = -6.298076670843844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0