element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 15:08:22 -78.528534 0.412474 BFGS: 1 15:08:22 -78.534762 0.405286 BFGS: 2 15:08:22 -78.581294 0.307305 BFGS: 3 15:08:22 -78.622893 0.260050 BFGS: 4 15:08:22 -78.658148 0.257388 BFGS: 5 15:08:22 -78.685762 0.339733 BFGS: 6 15:08:22 -78.709625 0.410820 BFGS: 7 15:08:22 -78.734852 0.464375 BFGS: 8 15:08:22 -78.765790 0.446877 BFGS: 9 15:08:22 -78.793746 0.478988 BFGS: 10 15:08:22 -78.824716 0.493106 BFGS: 11 15:08:22 -78.858186 0.488517 BFGS: 12 15:08:22 -78.893068 0.463565 BFGS: 13 15:08:22 -78.927726 0.415386 BFGS: 14 15:08:22 -78.959840 0.338868 BFGS: 15 15:08:23 -78.985876 0.291650 BFGS: 16 15:08:23 -78.997644 0.210398 BFGS: 17 15:08:23 -78.999621 0.184502 BFGS: 18 15:08:23 -79.002350 0.234923 BFGS: 19 15:08:23 -79.002986 0.129187 BFGS: 20 15:08:23 -79.004283 0.158608 BFGS: 21 15:08:24 -79.005338 0.173201 BFGS: 22 15:08:24 -79.009019 0.201325 BFGS: 23 15:08:24 -79.014673 0.213069 BFGS: 24 15:08:24 -79.021658 0.199026 BFGS: 25 15:08:24 -79.028403 0.167949 BFGS: 26 15:08:24 -79.034017 0.131732 BFGS: 27 15:08:24 -79.038649 0.094112 BFGS: 28 15:08:24 -79.042283 0.057076 BFGS: 29 15:08:24 -79.044880 0.045672 BFGS: 30 15:08:25 -79.046411 0.040011 BFGS: 31 15:08:25 -79.046956 0.027674 BFGS: 32 15:08:25 -79.047317 0.015758 BFGS: 33 15:08:26 -79.047654 0.004567 BFGS: 34 15:08:26 -79.047713 0.000740 BFGS: 35 15:08:27 -79.047719 0.000146 BFGS: 36 15:08:27 -79.047718 0.000062 BFGS: 37 15:08:27 -79.047718 0.000011 BFGS: 38 15:08:28 -79.047718 0.000002 BFGS: 39 15:08:28 -79.047718 0.000000 BFGS: 40 15:08:28 -79.047718 0.000000 Minimization converged after 40 steps. Maximum force component: 8.20238036501416e-10 eV/Angstrom Maximum stress component: 1.3493845373003084e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[8.66339919e-01 2.50000000e-01 1.25000000e-01] [1.33660081e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 1.33660081e-01 8.75000000e-01] [7.50000000e-01 8.66339919e-01 8.75000000e-01] [6.33660081e-01 2.50000000e-01 6.25000000e-01] [3.66339919e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 6.33660081e-01 3.75000000e-01] [2.50000000e-01 3.66339919e-01 3.75000000e-01] [4.66601453e-33 0.00000000e+00 5.71957529e-33] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.79123809e-33 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[4.665695807245843, 8.379755923208723e-39, -4.012840428477635e-40], [4.740883828162971e-38, 4.665695807245845, 2.7857150950309495e-18], [-6.899090809777068e-54, 3.8026765195623404e-18, 7.32988692909421]]) forces = [[ 8.20238037e-10 1.58150137e-30 -1.44556531e-30] [-8.20238037e-10 -5.75091409e-31 3.07182628e-30] [ 1.51680359e-30 -8.20238037e-10 -4.90908438e-28] [ 8.33456231e-48 8.20238037e-10 4.91179482e-28] [-8.20238037e-10 -9.20146254e-31 1.44556531e-30] [ 8.20238037e-10 1.84029251e-30 -1.44556531e-30] [ 1.84029251e-30 -8.20238037e-10 -4.89733916e-28] [ 9.20146254e-31 8.20238037e-10 4.90456699e-28] [-2.76043876e-30 -1.38021938e-30 -1.44556531e-30] [ 1.84029251e-30 -1.84029251e-30 -1.09877087e-48] [ 1.84029251e-30 -1.84029251e-30 -1.09877087e-48] [-2.76043876e-30 1.38021938e-30 1.44556531e-30]] stress = [-1.55688396e-11 -1.55688396e-11 1.34938454e-10 -3.68736256e-30 -3.28120962e-64 9.29665583e-67] energy per atom = -6.4913032358344624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0