element(s): ['H', 'Si'] AFLOW prototype label: A8B_tI18_119_efi_a Parameter names: ['a', 'c/a', 'z2', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0438', '1.3733891', '0.55416562', '0.30429834', '0.24154527', '0.12379733'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'Si'] representative atom coordinates = [[0. 0. 0.55416562] [0. 0.5 0.30429834] [0.24154527 0. 0.12379733] [0. 0. 0. ]] spacegroup = 119 cell = [[5.0438, 0, 0], [0, 5.0438, 0], [0, 0, 6.9271]] ========================================= Step Time Energy fmax BFGS: 0 17:02:14 -4.751213 18.363315 BFGS: 1 17:02:15 -11.047215 12.717870 BFGS: 2 17:02:15 -15.263982 8.084683 BFGS: 3 17:02:15 -17.791747 4.408653 BFGS: 4 17:02:15 -19.003970 1.656356 BFGS: 5 17:02:15 -19.255818 0.437012 BFGS: 6 17:02:15 -19.278164 0.077128 BFGS: 7 17:02:15 -19.278925 0.012974 BFGS: 8 17:02:15 -19.278935 0.014262 BFGS: 9 17:02:15 -19.278949 0.015305 BFGS: 10 17:02:15 -19.278994 0.017397 BFGS: 11 17:02:15 -19.279096 0.025105 BFGS: 12 17:02:15 -19.279342 0.042475 BFGS: 13 17:02:15 -19.279819 0.058830 BFGS: 14 17:02:15 -19.280483 0.060433 BFGS: 15 17:02:15 -19.281043 0.041196 BFGS: 16 17:02:15 -19.281308 0.027592 BFGS: 17 17:02:16 -19.281462 0.030148 BFGS: 18 17:02:16 -19.281703 0.039847 BFGS: 19 17:02:16 -19.282209 0.054350 BFGS: 20 17:02:16 -19.282969 0.059187 BFGS: 21 17:02:16 -19.283563 0.041700 BFGS: 22 17:02:16 -19.283841 0.013139 BFGS: 23 17:02:16 -19.283869 0.010097 BFGS: 24 17:02:16 -19.283872 0.009387 BFGS: 25 17:02:16 -19.283874 0.009039 BFGS: 26 17:02:16 -19.283883 0.008234 BFGS: 27 17:02:16 -19.283904 0.007079 BFGS: 28 17:02:16 -19.283961 0.010077 BFGS: 29 17:02:16 -19.284099 0.016146 BFGS: 30 17:02:16 -19.284369 0.022381 BFGS: 31 17:02:16 -19.284668 0.025319 BFGS: 32 17:02:16 -19.284995 0.026119 BFGS: 33 17:02:16 -19.285334 0.025381 BFGS: 34 17:02:16 -19.285669 0.023475 BFGS: 35 17:02:16 -19.285983 0.020660 BFGS: 36 17:02:16 -19.286259 0.017132 BFGS: 37 17:02:16 -19.286484 0.013036 BFGS: 38 17:02:16 -19.286649 0.008475 BFGS: 39 17:02:16 -19.286743 0.003529 BFGS: 40 17:02:16 -19.286762 0.000156 BFGS: 41 17:02:16 -19.286762 0.000172 BFGS: 42 17:02:16 -19.286762 0.000146 BFGS: 43 17:02:16 -19.286762 0.000044 BFGS: 44 17:02:16 -19.286762 0.000004 BFGS: 45 17:02:16 -19.286762 0.000000 BFGS: 46 17:02:16 -19.286762 0.000000 BFGS: 47 17:02:16 -19.286762 0.000000 Minimization converged after 47 steps. Maximum force component: 2.6389090155482154e-09 eV/Angstrom Maximum stress component: 4.289748004508582e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Si', 'Si'] basis = [[0.00000000e+00 6.90878560e-33 5.52908916e-01] [0.00000000e+00 3.45439280e-33 4.47091084e-01] [5.00000000e-01 5.00000000e-01 5.29089155e-02] [5.00000000e-01 5.00000000e-01 9.47091084e-01] [6.67274086e-33 5.00000000e-01 3.02840052e-01] [5.00000000e-01 0.00000000e+00 6.97159948e-01] [5.00000000e-01 4.39649993e-33 8.02840052e-01] [0.00000000e+00 5.00000000e-01 1.97159948e-01] [2.89012621e-01 0.00000000e+00 1.40649275e-01] [7.10987379e-01 0.00000000e+00 1.40649275e-01] [2.50541574e-33 7.10987379e-01 8.59350725e-01] [5.58389438e-33 2.89012621e-01 8.59350725e-01] [7.89012621e-01 5.00000000e-01 6.40649275e-01] [2.10987379e-01 5.00000000e-01 6.40649275e-01] [5.00000000e-01 2.10987379e-01 3.59350725e-01] [5.00000000e-01 7.89012621e-01 3.59350725e-01] [0.00000000e+00 6.05743181e-33 5.30969121e-66] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.906269925476978, -7.421391797232929e-37, 1.5589167467290165e-37], [-2.711012187290575e-37, 4.906269925476979, -2.097447161505164e-17], [2.5226682754745568e-36, -2.940940561681094e-17, 7.153386034832043]]) forces = [[-8.56081633e-46 9.98024680e-27 -2.42754168e-09] [ 8.56081633e-46 -9.98024678e-27 2.42754168e-09] [-8.56081633e-46 9.98024680e-27 -2.42754168e-09] [ 8.56081633e-46 -9.98024674e-27 2.42754168e-09] [-9.30621110e-46 1.08492321e-26 -2.63890902e-09] [ 4.72456608e-34 -1.08492321e-26 2.63890902e-09] [-9.30621110e-46 1.08492321e-26 -2.63890902e-09] [ 4.72456608e-34 -1.08492321e-26 2.63890902e-09] [ 6.32021350e-11 -2.10685912e-28 5.12461108e-11] [-6.32021350e-11 -2.10685912e-28 5.12461108e-11] [ 2.26779172e-32 -6.32021350e-11 -5.12461108e-11] [ 1.51186115e-32 6.32021350e-11 -5.12461108e-11] [ 6.32021350e-11 -2.10685912e-28 5.12461108e-11] [-6.32021350e-11 -2.10685912e-28 5.12461108e-11] [ 7.55930573e-33 -6.32021350e-11 -5.12461108e-11] [ 3.02372229e-32 6.32021350e-11 -5.12461108e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.27521925e-12 -8.27521925e-12 4.28974800e-11 6.35654816e-28 -7.02404613e-34 -6.54912241e-51] energy per atom = -1.0636273717650353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0