element(s): ['Cl', 'H'] AFLOW prototype label: AB_tI4_139_a_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2412', '0.586049'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5]] spacegroup = 139 cell = [[5.2412, 0, 0], [0, 5.2412, 0], [0, 0, 3.0716]] ========================================= Step Time Energy fmax BFGS: 0 11:29:54 0.750746 10.4358 BFGS: 1 11:29:54 0.214177 11.0333 BFGS: 2 11:29:54 -0.354113 11.7057 BFGS: 3 11:29:54 -0.957773 12.4489 BFGS: 4 11:29:54 -1.600260 13.2592 BFGS: 5 11:29:54 -2.284842 14.1323 BFGS: 6 11:29:54 -3.014430 15.0570 BFGS: 7 11:29:54 -3.790943 16.0011 BFGS: 8 11:29:54 -4.613471 16.8745 BFGS: 9 11:29:54 -5.473320 17.4292 BFGS: 10 11:29:54 -6.340193 16.9783 BFGS: 11 11:29:54 -7.128391 13.9423 BFGS: 12 11:29:54 -7.665363 6.9313 BFGS: 13 11:29:54 -7.803639 1.0736 BFGS: 14 11:29:54 -7.808096 0.1504 BFGS: 15 11:29:54 -7.808779 0.1308 BFGS: 16 11:29:54 -7.810526 0.4098 BFGS: 17 11:29:54 -7.815085 0.9505 BFGS: 18 11:29:54 -7.822790 1.4189 BFGS: 19 11:29:54 -7.830823 1.6050 BFGS: 20 11:29:54 -7.839116 1.6147 BFGS: 21 11:29:54 -7.847227 1.5038 BFGS: 22 11:29:54 -7.854668 1.3103 BFGS: 23 11:29:54 -7.861025 1.0645 BFGS: 24 11:29:54 -7.866032 0.7921 BFGS: 25 11:29:54 -7.869595 0.5156 BFGS: 26 11:29:54 -7.871796 0.2570 BFGS: 27 11:29:54 -7.872893 0.0417 BFGS: 28 11:29:54 -7.873272 0.0852 BFGS: 29 11:29:54 -7.873368 0.0949 BFGS: 30 11:29:54 -7.873424 0.0567 BFGS: 31 11:29:54 -7.873434 0.0166 BFGS: 32 11:29:54 -7.873434 0.0034 BFGS: 33 11:29:54 -7.873435 0.0005 BFGS: 34 11:29:54 -7.873435 0.0001 BFGS: 35 11:29:54 -7.873435 0.0000 BFGS: 36 11:29:54 -7.873435 0.0000 BFGS: 37 11:29:54 -7.873435 0.0000 Minimization converged after 37 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6865481170358054e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.57743017e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.104644071938335, -9.754890205330005e-36, -7.121393250618561e-34], [9.281052054633011e-35, 6.104644071938335, -1.6415128312302117e-19], [-1.0264078389964374e-32, 2.9966895100202993e-18, 3.5644199016559246]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.19188100e-12 -4.19188100e-12 -1.68654812e-10 5.24540888e-26 1.53501076e-43 -4.68863100e-59] energy per atom = -1.9683585269908535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0