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 15:38:56 -223.586046 0.530562 BFGS: 1 15:38:57 -223.623795 0.522964 BFGS: 2 15:38:57 -223.705838 0.487527 BFGS: 3 15:38:57 -223.725729 0.475047 BFGS: 4 15:38:57 -223.781842 0.441665 BFGS: 5 15:38:57 -223.833139 0.409918 BFGS: 6 15:38:57 -223.881638 0.379164 BFGS: 7 15:38:57 -223.928297 0.349033 BFGS: 8 15:38:57 -223.973626 0.319313 BFGS: 9 15:38:57 -224.017808 0.289883 BFGS: 10 15:38:57 -224.060792 0.263258 BFGS: 11 15:38:58 -224.102360 0.258853 BFGS: 12 15:38:58 -224.142176 0.250522 BFGS: 13 15:38:58 -224.179811 0.238166 BFGS: 14 15:38:58 -224.214768 0.221684 BFGS: 15 15:38:58 -224.246482 0.200934 BFGS: 16 15:38:58 -224.274325 0.175677 BFGS: 17 15:38:58 -224.297584 0.145468 BFGS: 18 15:38:58 -224.315419 0.109420 BFGS: 19 15:38:58 -224.326711 0.065440 BFGS: 20 15:38:58 -224.329814 0.027480 BFGS: 21 15:38:59 -224.330217 0.017662 BFGS: 22 15:38:59 -224.330626 0.002430 BFGS: 23 15:38:59 -224.330633 0.001351 BFGS: 24 15:38:59 -224.330633 0.000714 BFGS: 25 15:38:59 -224.330633 0.000292 BFGS: 26 15:38:59 -224.330633 0.000046 BFGS: 27 15:38:59 -224.330633 0.000008 BFGS: 28 15:38:59 -224.330633 0.000001 BFGS: 29 15:38:59 -224.330633 0.000000 BFGS: 30 15:38:59 -224.330633 0.000000 BFGS: 31 15:39:00 -224.330633 0.000000 BFGS: 32 15:39:00 -224.330633 0.000000 Minimization converged after 32 steps. Maximum force component: 1.3148142968434606e-09 eV/Angstrom Maximum stress component: 9.988999745491439e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 4.78050795e-35] [5.00000000e-01 7.50000000e-01 1.52976254e-34] [3.06118339e-41 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 7.64881272e-35] [7.50000000e-01 5.00000000e-01 9.56101591e-35] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [2.17392333e-48 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [1.43085760e-36 1.18240174e-01 3.07225168e-01] [0.00000000e+00 8.81759826e-01 3.07225168e-01] [6.92774832e-01 0.00000000e+00 1.18240174e-01] [6.92774832e-01 0.00000000e+00 8.81759826e-01] [3.07225168e-01 4.78050795e-36 1.18240174e-01] [3.07225168e-01 0.00000000e+00 8.81759826e-01] [1.18240174e-01 6.92774832e-01 0.00000000e+00] [8.81759826e-01 6.92774832e-01 0.00000000e+00] [1.18240174e-01 3.07225168e-01 5.73660954e-35] [8.81759826e-01 3.07225168e-01 4.78050795e-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([[10.071785066473403, 4.336021535075655e-32, -3.690240419917854e-32], [7.152231764518063e-32, 10.071785066473403, 2.681130498597021e-18], [3.1484721793830036e-32, 2.681130498596968e-18, 10.071785066473403]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.70176335e-63 -6.62103124e-31 -1.76253253e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.65525781e-31 -1.76253253e-49 -6.62103124e-31] [ 1.65525781e-31 7.12607890e-64 -6.06476333e-64] [-1.65525781e-31 -7.12607890e-64 6.06476333e-64] [ 1.65525781e-31 7.12607890e-64 -6.06476333e-64] [-4.96577343e-31 4.40633132e-50 1.65525781e-31] [ 1.07591758e-30 -4.40633132e-50 -1.65525781e-31] [ 8.27628905e-32 -4.13814452e-31 -1.10158283e-49] [-8.27628905e-32 1.15868047e-30 3.08443192e-49] [ 1.40563083e-64 1.65525781e-31 -3.31051562e-31] [ 1.92919243e-63 -1.65525781e-31 9.93154686e-31] [ 1.31481430e-09 1.31481430e-09 1.31481430e-09] [-1.31481430e-09 -1.31481430e-09 1.31481430e-09] [-1.31481430e-09 1.31481430e-09 -1.31481430e-09] [ 1.31481430e-09 -1.31481430e-09 -1.31481430e-09] [ 1.31481430e-09 1.31481430e-09 -1.31481430e-09] [-1.31481430e-09 -1.31481430e-09 -1.31481430e-09] [ 1.31481430e-09 -1.31481430e-09 1.31481430e-09] [-1.31481430e-09 1.31481430e-09 1.31481430e-09] [-1.31481430e-09 -1.31481430e-09 -1.31481430e-09] [ 1.31481430e-09 1.31481430e-09 -1.31481430e-09] [ 1.31481430e-09 -1.31481430e-09 1.31481430e-09] [-1.31481430e-09 1.31481430e-09 1.31481430e-09] [-1.31481430e-09 -1.31481430e-09 1.31481430e-09] [ 1.31481430e-09 1.31481430e-09 1.31481430e-09] [-1.31481430e-09 1.31481430e-09 -1.31481430e-09] [ 1.31481430e-09 -1.31481430e-09 -1.31481430e-09] [-1.03453613e-31 2.03814352e-10 1.57850318e-10] [-4.13814452e-32 -2.03814352e-10 1.57850318e-10] [ 4.13814452e-32 2.03814352e-10 -1.57850318e-10] [ 1.02160443e-31 -2.03814352e-10 -1.57850318e-10] [ 1.57850318e-10 5.41109767e-29 2.03814352e-10] [ 1.57850318e-10 -5.41782216e-29 -2.03814352e-10] [-1.57850318e-10 5.41782216e-29 2.03814352e-10] [-1.57850318e-10 -5.41109767e-29 -2.03814352e-10] [ 2.03814352e-10 1.57850318e-10 4.18545629e-29] [-2.03814352e-10 1.57850318e-10 4.20200886e-29] [ 2.03814352e-10 -1.57850318e-10 -4.20200886e-29] [-2.03814352e-10 -1.57850318e-10 -4.18545629e-29] [ 2.03814352e-10 -4.20200886e-29 -1.57850318e-10] [-2.03814352e-10 -4.20200886e-29 -1.57850318e-10] [ 2.03814352e-10 4.18545629e-29 1.57850318e-10] [-2.03814352e-10 4.21856144e-29 1.57850318e-10] [ 1.65525781e-31 1.57850318e-10 -2.03814352e-10] [-1.65525781e-31 1.57850318e-10 2.03814352e-10] [-1.75806559e-42 -1.57850318e-10 -2.03814352e-10] [-4.83805241e-43 -1.57850318e-10 2.03814352e-10] [ 1.57850318e-10 2.03814352e-10 5.39247602e-29] [ 1.57850318e-10 -2.03814352e-10 -5.42558118e-29] [-1.57850318e-10 2.03814352e-10 5.42558118e-29] [-1.57850318e-10 -2.03814352e-10 -5.42558118e-29]] stress = [-9.98899975e-13 -9.98899975e-13 -9.98899975e-13 -6.49510520e-30 2.02514587e-34 1.54781977e-51] energy per atom = -4.094015490648374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0