element(s): ['Na', 'Si'] AFLOW prototype label: A4B23_cP54_223_ac_dik Parameter names: ['a', 'x4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2379', '0.68410124', '0.11723855', '0.69226357'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ] [0.25 0.5 0. ] [0.68410124 0.68410124 0.68410124] [0. 0.11723855 0.69226357]] spacegroup = 223 cell = [[10.2379, 0, 0], [0, 10.2379, 0], [0, 0, 10.2379]] ========================================= Step Time Energy fmax BFGS: 0 13:52:06 -223.586046 0.5306 BFGS: 1 13:52:07 -223.623795 0.5230 BFGS: 2 13:52:07 -223.705838 0.4875 BFGS: 3 13:52:07 -223.725729 0.4750 BFGS: 4 13:52:08 -223.781842 0.4417 BFGS: 5 13:52:08 -223.833139 0.4099 BFGS: 6 13:52:08 -223.881638 0.3792 BFGS: 7 13:52:08 -223.928297 0.3490 BFGS: 8 13:52:08 -223.973626 0.3193 BFGS: 9 13:52:08 -224.017808 0.2899 BFGS: 10 13:52:08 -224.060792 0.2633 BFGS: 11 13:52:08 -224.102360 0.2589 BFGS: 12 13:52:09 -224.142176 0.2505 BFGS: 13 13:52:09 -224.179811 0.2382 BFGS: 14 13:52:09 -224.214768 0.2217 BFGS: 15 13:52:09 -224.246482 0.2009 BFGS: 16 13:52:09 -224.274325 0.1757 BFGS: 17 13:52:09 -224.297584 0.1455 BFGS: 18 13:52:10 -224.315419 0.1094 BFGS: 19 13:52:10 -224.326711 0.0654 BFGS: 20 13:52:10 -224.329814 0.0275 BFGS: 21 13:52:10 -224.330217 0.0177 BFGS: 22 13:52:10 -224.330626 0.0024 BFGS: 23 13:52:10 -224.330633 0.0014 BFGS: 24 13:52:10 -224.330633 0.0007 BFGS: 25 13:52:11 -224.330633 0.0003 BFGS: 26 13:52:11 -224.330633 0.0000 BFGS: 27 13:52:11 -224.330633 0.0000 BFGS: 28 13:52:11 -224.330633 0.0000 BFGS: 29 13:52:11 -224.330633 0.0000 BFGS: 30 13:52:11 -224.330633 0.0000 BFGS: 31 13:52:11 -224.330633 0.0000 BFGS: 32 13:52:11 -224.330633 0.0000 Minimization converged after 32 steps. Maximum force component: 1.3148080855313144e-09 eV/Angstrom Maximum stress component: 9.982480332590282e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 7.64881272e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 2.29464382e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.34165584e-35 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 7.64881272e-35] [2.75381733e-36 2.50000000e-01 5.00000000e-01] [2.03978846e-36 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.64881272e-35 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [6.84199669e-01 6.84199669e-01 6.84199669e-01] [3.15800331e-01 3.15800331e-01 6.84199669e-01] [3.15800331e-01 6.84199669e-01 3.15800331e-01] [6.84199669e-01 3.15800331e-01 3.15800331e-01] [1.84199669e-01 1.84199669e-01 8.15800331e-01] [8.15800331e-01 8.15800331e-01 8.15800331e-01] [1.84199669e-01 8.15800331e-01 1.84199669e-01] [8.15800331e-01 1.84199669e-01 1.84199669e-01] [3.15800331e-01 3.15800331e-01 3.15800331e-01] [6.84199669e-01 6.84199669e-01 3.15800331e-01] [6.84199669e-01 3.15800331e-01 6.84199669e-01] [3.15800331e-01 6.84199669e-01 6.84199669e-01] [8.15800331e-01 8.15800331e-01 1.84199669e-01] [1.84199669e-01 1.84199669e-01 1.84199669e-01] [8.15800331e-01 1.84199669e-01 8.15800331e-01] [1.84199669e-01 8.15800331e-01 8.15800331e-01] [0.00000000e+00 1.18240174e-01 6.92774832e-01] [0.00000000e+00 8.81759826e-01 6.92774832e-01] [0.00000000e+00 1.18240174e-01 3.07225168e-01] [1.65979566e-36 8.81759826e-01 3.07225168e-01] [6.92774832e-01 5.73660954e-35 1.18240174e-01] [6.92774832e-01 3.05952509e-34 8.81759826e-01] [3.07225168e-01 3.82440636e-35 1.18240174e-01] [3.07225168e-01 1.52976254e-34 8.81759826e-01] [1.18240174e-01 6.92774832e-01 3.05952509e-34] [8.81759826e-01 6.92774832e-01 3.05952509e-34] [1.18240174e-01 3.07225168e-01 7.64881272e-35] [8.81759826e-01 3.07225168e-01 3.82440636e-35] [6.18240174e-01 5.00000000e-01 8.07225168e-01] [3.81759826e-01 5.00000000e-01 8.07225168e-01] [6.18240174e-01 5.00000000e-01 1.92774832e-01] [3.81759826e-01 5.00000000e-01 1.92774832e-01] [5.00000000e-01 1.92774832e-01 3.81759826e-01] [5.00000000e-01 1.92774832e-01 6.18240174e-01] [5.00000000e-01 8.07225168e-01 3.81759826e-01] [5.00000000e-01 8.07225168e-01 6.18240174e-01] [1.92774832e-01 6.18240174e-01 5.00000000e-01] [1.92774832e-01 3.81759826e-01 5.00000000e-01] [8.07225168e-01 6.18240174e-01 5.00000000e-01] [8.07225168e-01 3.81759826e-01 5.00000000e-01]] cellpar = Cell([[10.071785066473407, -8.329348086222022e-33, -3.625147859500762e-32], [-3.5615164106704856e-32, 10.071785066473407, -8.123975568268374e-18], [3.658859598457473e-32, -8.123975568268383e-18, 10.071785066473407]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.65525781e-31 6.67571533e-50 -8.27628905e-32] [ 1.65525781e-31 -6.67571533e-50 8.27628905e-32] [ 2.61794678e-63 -9.10391795e-31 -1.65525781e-31] [-1.73996520e-63 6.62103124e-31 1.65525781e-31] [-1.65525781e-31 1.33514307e-49 -1.65525781e-31] [ 1.65525781e-31 -6.00814380e-49 7.44866014e-31] [ 1.65525781e-31 8.27628905e-32 -6.67571533e-50] [-1.65525781e-31 -8.27628905e-32 6.67571533e-50] [ 1.72637971e-63 -4.13814452e-31 7.24175292e-32] [-1.43371918e-63 3.31051562e-31 -7.24175292e-32] [ 8.27628905e-32 2.67028613e-49 -3.31051562e-31] [-8.27628905e-32 -2.67028613e-49 3.31051562e-31] [ 1.31480809e-09 1.31480809e-09 1.31480809e-09] [-1.31480809e-09 -1.31480809e-09 1.31480809e-09] [-1.31480809e-09 1.31480809e-09 -1.31480809e-09] [ 1.31480809e-09 -1.31480809e-09 -1.31480809e-09] [ 1.31480809e-09 1.31480809e-09 -1.31480809e-09] [-1.31480809e-09 -1.31480809e-09 -1.31480809e-09] [ 1.31480809e-09 -1.31480809e-09 1.31480809e-09] [-1.31480809e-09 1.31480809e-09 1.31480809e-09] [-1.31480809e-09 -1.31480809e-09 -1.31480809e-09] [ 1.31480809e-09 1.31480809e-09 -1.31480809e-09] [ 1.31480809e-09 -1.31480809e-09 1.31480809e-09] [-1.31480809e-09 1.31480809e-09 1.31480809e-09] [-1.31480809e-09 -1.31480809e-09 1.31480809e-09] [ 1.31480809e-09 1.31480809e-09 1.31480809e-09] [-1.31480809e-09 1.31480809e-09 -1.31480809e-09] [ 1.31480809e-09 -1.31480809e-09 -1.31480809e-09] [-1.47234478e-43 2.03802942e-10 1.57851403e-10] [ 8.27628905e-32 -2.03802942e-10 1.57851403e-10] [-1.29411384e-42 2.03802942e-10 -1.57851403e-10] [-8.27628905e-32 -2.03802942e-10 -1.57851403e-10] [ 1.57851403e-10 -1.64306182e-28 2.03802942e-10] [ 1.57851403e-10 1.64306182e-28 -2.03802942e-10] [-1.57851403e-10 -1.64388945e-28 2.03802942e-10] [-1.57851403e-10 1.64388945e-28 -2.03802942e-10] [ 2.03802942e-10 1.57851403e-10 -1.27324098e-28] [-2.03802942e-10 1.57851403e-10 -1.27406860e-28] [ 2.03802942e-10 -1.57851403e-10 1.27199953e-28] [-2.03802942e-10 -1.57851403e-10 1.27448242e-28] [ 2.03802942e-10 1.27282716e-28 -1.57851403e-10] [-2.03802942e-10 1.27365479e-28 -1.57851403e-10] [ 2.03802942e-10 -1.27365479e-28 1.57851403e-10] [-2.03802942e-10 -1.27365479e-28 1.57851403e-10] [-1.29855503e-42 1.57851403e-10 -2.03802942e-10] [-1.24144336e-31 1.57851403e-10 2.03802942e-10] [-1.24144336e-31 -1.57851403e-10 -2.03802942e-10] [-4.26746154e-32 -1.57851403e-10 2.03802942e-10] [ 1.57851403e-10 2.03802942e-10 -1.64595853e-28] [ 1.57851403e-10 -2.03802942e-10 1.64409636e-28] [-1.57851403e-10 2.03802942e-10 -1.64492399e-28] [-1.57851403e-10 -2.03802942e-10 1.64513090e-28]] stress = [-9.98248033e-13 -9.98248033e-13 -9.98248033e-13 -1.09137448e-31 -6.48046678e-34 -8.07732966e-52] energy per atom = -4.0940154906483555 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0