element(s): ['Ce', 'Cl', 'O'] AFLOW prototype label: ABC_tP6_129_c_c_a Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1523', '1.6611276', '0.17368255', '0.62806213'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Cl', 'O'] representative atom coordinates = [[0. 0.5 0.17368255] [0. 0.5 0.62806213] [0. 0. 0. ]] spacegroup = 129 cell = [[4.1523, 0, 0], [0, 4.1523, 0], [0, 0, 6.8975]] ========================================= Step Time Energy fmax BFGS: 0 11:18:03 -29.989384 1.2794 BFGS: 1 11:18:03 -30.051027 1.0630 BFGS: 2 11:18:03 -30.187219 0.8381 BFGS: 3 11:18:03 -30.276920 0.7773 BFGS: 4 11:18:03 -30.323254 0.6967 BFGS: 5 11:18:03 -30.353916 0.5962 BFGS: 6 11:18:03 -30.380414 0.5691 BFGS: 7 11:18:03 -30.404344 0.4771 BFGS: 8 11:18:03 -30.423288 0.2876 BFGS: 9 11:18:03 -30.431479 0.1558 BFGS: 10 11:18:03 -30.434068 0.1370 BFGS: 11 11:18:03 -30.436404 0.1369 BFGS: 12 11:18:03 -30.439690 0.1492 BFGS: 13 11:18:03 -30.445623 0.1998 BFGS: 14 11:18:03 -30.453418 0.1856 BFGS: 15 11:18:03 -30.459323 0.1050 BFGS: 16 11:18:03 -30.462524 0.1078 BFGS: 17 11:18:03 -30.463218 0.0975 BFGS: 18 11:18:03 -30.463762 0.0848 BFGS: 19 11:18:03 -30.464986 0.0572 BFGS: 20 11:18:03 -30.466650 0.0431 BFGS: 21 11:18:03 -30.468037 0.0209 BFGS: 22 11:18:03 -30.468557 0.0074 BFGS: 23 11:18:03 -30.468641 0.0014 BFGS: 24 11:18:03 -30.468643 0.0001 BFGS: 25 11:18:03 -30.468643 0.0000 BFGS: 26 11:18:03 -30.468643 0.0000 BFGS: 27 11:18:03 -30.468643 0.0000 BFGS: 28 11:18:03 -30.468643 0.0000 BFGS: 29 11:18:03 -30.468643 0.0000 Minimization converged after 29 steps. Maximum force component: 1.6498503644971457e-09 eV/Angstrom Maximum stress component: 7.87368068957715e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Cl', 'Cl', 'O', 'O'] basis = [[3.98125831e-33 5.00000000e-01 1.48262509e-01] [5.00000000e-01 0.00000000e+00 8.51737491e-01] [4.38929591e-33 5.00000000e-01 6.24029042e-01] [5.00000000e-01 0.00000000e+00 3.75970958e-01] [0.00000000e+00 1.01401980e-33 4.70190566e-38] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.216638833224817, -5.873653664097971e-37, -5.96438387987482e-38], [7.826483408526111e-37, 4.216638833224818, -4.443320073290064e-19], [5.120139732768396e-52, -9.733176319490976e-19, 7.627303132075835]]) forces = [[ 1.10752970e-61 -2.10510873e-28 1.64985036e-09] [-1.10752980e-61 2.10458899e-28 -1.64985036e-09] [ 5.19740864e-32 4.93189017e-30 -3.87500705e-11] [-5.19740864e-32 -4.93189017e-30 3.87500705e-11] [-1.80879105e-69 -9.74514119e-33 1.02690278e-51] [-2.41172140e-69 -1.29935216e-32 1.36920371e-51]] stress = [-6.30849840e-12 -6.30849840e-12 -7.87368069e-12 -1.70415096e-27 7.66501562e-34 1.88348066e-49] energy per atom = -5.041889244850318 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0