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 17:08:16 -4.751213 18.3633 BFGS: 1 17:08:16 -11.047215 12.7179 BFGS: 2 17:08:16 -15.263982 8.0847 BFGS: 3 17:08:16 -17.791747 4.4087 BFGS: 4 17:08:17 -19.003970 1.6564 BFGS: 5 17:08:17 -19.255818 0.4370 BFGS: 6 17:08:17 -19.278164 0.0771 BFGS: 7 17:08:17 -19.278925 0.0130 BFGS: 8 17:08:17 -19.278935 0.0143 BFGS: 9 17:08:17 -19.278949 0.0153 BFGS: 10 17:08:17 -19.278994 0.0174 BFGS: 11 17:08:17 -19.279096 0.0251 BFGS: 12 17:08:17 -19.279342 0.0425 BFGS: 13 17:08:17 -19.279819 0.0588 BFGS: 14 17:08:17 -19.280483 0.0604 BFGS: 15 17:08:17 -19.281043 0.0412 BFGS: 16 17:08:17 -19.281308 0.0276 BFGS: 17 17:08:17 -19.281462 0.0301 BFGS: 18 17:08:17 -19.281703 0.0398 BFGS: 19 17:08:17 -19.282209 0.0544 BFGS: 20 17:08:17 -19.282969 0.0592 BFGS: 21 17:08:17 -19.283563 0.0417 BFGS: 22 17:08:17 -19.283841 0.0131 BFGS: 23 17:08:17 -19.283869 0.0101 BFGS: 24 17:08:17 -19.283872 0.0094 BFGS: 25 17:08:17 -19.283874 0.0090 BFGS: 26 17:08:17 -19.283883 0.0082 BFGS: 27 17:08:17 -19.283904 0.0071 BFGS: 28 17:08:17 -19.283961 0.0101 BFGS: 29 17:08:17 -19.284099 0.0161 BFGS: 30 17:08:17 -19.284369 0.0224 BFGS: 31 17:08:17 -19.284668 0.0253 BFGS: 32 17:08:17 -19.284995 0.0261 BFGS: 33 17:08:17 -19.285334 0.0254 BFGS: 34 17:08:17 -19.285669 0.0235 BFGS: 35 17:08:18 -19.285983 0.0207 BFGS: 36 17:08:18 -19.286259 0.0171 BFGS: 37 17:08:18 -19.286484 0.0130 BFGS: 38 17:08:18 -19.286649 0.0085 BFGS: 39 17:08:18 -19.286743 0.0035 BFGS: 40 17:08:18 -19.286762 0.0002 BFGS: 41 17:08:18 -19.286762 0.0002 BFGS: 42 17:08:18 -19.286762 0.0001 BFGS: 43 17:08:18 -19.286762 0.0000 BFGS: 44 17:08:18 -19.286762 0.0000 BFGS: 45 17:08:18 -19.286762 0.0000 BFGS: 46 17:08:18 -19.286762 0.0000 BFGS: 47 17:08:18 -19.286762 0.0000 Minimization converged after 47 steps. Maximum force component: 2.638874114627311e-09 eV/Angstrom Maximum stress component: 4.289535331739984e-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 2.17862273e-33 5.52908916e-01] [0.00000000e+00 2.23750443e-33 4.47091084e-01] [5.00000000e-01 5.00000000e-01 5.29089155e-02] [5.00000000e-01 5.00000000e-01 9.47091084e-01] [0.00000000e+00 5.00000000e-01 3.02840052e-01] [5.00000000e-01 0.00000000e+00 6.97159948e-01] [5.00000000e-01 0.00000000e+00 8.02840052e-01] [5.96267867e-33 5.00000000e-01 1.97159948e-01] [2.89012621e-01 0.00000000e+00 1.40649275e-01] [7.10987379e-01 0.00000000e+00 1.40649275e-01] [5.92571382e-33 7.10987379e-01 8.59350725e-01] [6.09246922e-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] [5.22742156e-34 0.00000000e+00 8.29639252e-68] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.906269925476984, 5.645076699257854e-38, -1.1193642358497183e-37], [-3.043496251590794e-36, 4.906269925476982, -8.158884825050227e-19], [2.9441747666820895e-52, -1.0999729163332483e-18, 7.153386034832022]]) forces = [[-9.99093830e-62 3.73271342e-28 -2.42747269e-09] [ 9.99093831e-62 -3.73271490e-28 2.42747269e-09] [-9.99093830e-62 3.73271372e-28 -2.42747269e-09] [ 1.18114152e-34 -3.73271372e-28 2.42747269e-09] [-1.08610196e-61 4.05778945e-28 -2.63887411e-09] [ 1.08610196e-61 -4.05778472e-28 2.63887411e-09] [-1.38784129e-33 4.05777763e-28 -2.63887411e-09] [ 1.08610196e-61 -4.05778472e-28 2.63887411e-09] [ 6.32338162e-11 -7.88363995e-30 5.12691896e-11] [-6.32338162e-11 -7.88363995e-30 5.12691896e-11] [ 2.36228304e-34 -6.32338162e-11 -5.12691896e-11] [ 6.96873497e-33 6.32338162e-11 -5.12691896e-11] [ 6.32338162e-11 -7.88363995e-30 5.12691896e-11] [-6.32338162e-11 -7.88363995e-30 5.12691896e-11] [ 2.36228304e-33 -6.32338162e-11 -5.12691896e-11] [ 6.26005006e-33 6.32338162e-11 -5.12691896e-11] [ 9.07116688e-32 1.04371414e-69 -2.06958442e-69] [ 1.81423338e-31 2.08742827e-69 -4.13916883e-69]] stress = [-8.27621954e-12 -8.27621954e-12 4.28953533e-11 6.08512961e-29 -4.21442768e-33 -1.33937728e-50] energy per atom = -1.0636273717650346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0