element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4868', '0.34394406'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.34394406 0.34394406 0.34394406] [0. 0. 0. ]] spacegroup = 205 cell = [[4.4868, 0, 0], [0, 4.4868, 0], [0, 0, 4.4868]] ========================================= Step Time Energy fmax BFGS: 0 17:23:48 -40.382034 8.776144 BFGS: 1 17:23:48 -41.718297 8.677184 BFGS: 2 17:23:48 -43.051802 8.577163 BFGS: 3 17:23:48 -44.385916 8.470093 BFGS: 4 17:23:49 -45.718540 8.360360 BFGS: 5 17:23:49 -47.073850 8.200920 BFGS: 6 17:23:49 -48.395289 8.098923 BFGS: 7 17:23:50 -49.719538 7.940916 BFGS: 8 17:23:50 -51.028093 7.760482 BFGS: 9 17:23:50 -52.310449 7.566118 BFGS: 10 17:23:50 -53.566728 7.379925 BFGS: 11 17:23:51 -54.789753 7.180753 BFGS: 12 17:23:51 -55.970341 6.969853 BFGS: 13 17:23:51 -57.100153 6.750550 BFGS: 14 17:23:51 -58.179260 6.558605 BFGS: 15 17:23:52 -59.202051 6.330185 BFGS: 16 17:23:52 -60.169517 6.118023 BFGS: 17 17:23:52 -61.090271 5.915170 BFGS: 18 17:23:52 -61.969846 5.694492 BFGS: 19 17:23:53 -62.805257 5.390370 BFGS: 20 17:23:53 -63.575107 4.886789 BFGS: 21 17:23:53 -64.407573 6.828172 BFGS: 22 17:23:53 -65.360791 5.455379 BFGS: 23 17:23:54 -66.021036 3.374017 BFGS: 24 17:23:54 -66.406857 1.460174 BFGS: 25 17:23:54 -66.616609 1.109506 BFGS: 26 17:23:54 -66.722514 1.009993 BFGS: 27 17:23:55 -66.865230 0.876768 BFGS: 28 17:23:55 -66.991330 0.770287 BFGS: 29 17:23:55 -67.047633 0.377252 BFGS: 30 17:23:55 -67.061531 0.063825 BFGS: 31 17:23:56 -67.062584 0.034160 BFGS: 32 17:23:56 -66.993022 0.880368 BFGS: 33 17:23:56 -67.063139 0.076339 BFGS: 34 17:23:56 -67.063642 0.017164 BFGS: 35 17:23:57 -67.063642 0.007699 BFGS: 36 17:23:57 -67.063647 0.004737 BFGS: 37 17:23:57 -67.063648 0.003915 BFGS: 38 17:23:57 -67.063648 0.003800 BFGS: 39 17:23:57 -67.063649 0.003179 BFGS: 40 17:23:57 -67.063650 0.002631 BFGS: 41 17:23:57 -67.063651 0.002182 BFGS: 42 17:23:57 -67.063653 0.002343 BFGS: 43 17:23:57 -67.063655 0.002280 BFGS: 44 17:23:57 -67.063656 0.003453 BFGS: 45 17:23:58 -67.063654 0.002459 BFGS: 46 17:23:58 -67.063651 0.000722 BFGS: 47 17:23:58 -67.063651 0.000064 BFGS: 48 17:23:58 -67.063651 0.000003 BFGS: 49 17:23:58 -67.063651 0.000000 BFGS: 50 17:23:58 -67.063651 0.000000 BFGS: 51 17:23:58 -67.063651 0.000000 Minimization converged after 51 steps. Maximum force component: 7.301419795124007e-10 eV/Angstrom Maximum stress component: 8.149684288684325e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.34879773 0.34879773 0.34879773] [0.15120227 0.65120227 0.84879773] [0.65120227 0.84879773 0.15120227] [0.84879773 0.15120227 0.65120227] [0.65120227 0.65120227 0.65120227] [0.84879773 0.34879773 0.15120227] [0.34879773 0.15120227 0.84879773] [0.15120227 0.84879773 0.34879773] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[4.985472004355162, -3.1595909467926144e-36, 0.0], [1.8730498160389447e-36, 4.985472004355162, 0.0], [0.0, 0.0, 4.985472004355162]]) forces = [[ 7.3014198e-10 7.3014198e-10 7.3014198e-10] [-7.3014198e-10 -7.3014198e-10 7.3014198e-10] [-7.3014198e-10 7.3014198e-10 -7.3014198e-10] [ 7.3014198e-10 -7.3014198e-10 -7.3014198e-10] [-7.3014198e-10 -7.3014198e-10 -7.3014198e-10] [ 7.3014198e-10 7.3014198e-10 -7.3014198e-10] [ 7.3014198e-10 -7.3014198e-10 7.3014198e-10] [-7.3014198e-10 7.3014198e-10 7.3014198e-10] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00] [ 0.0000000e+00 0.0000000e+00 0.0000000e+00]] stress = [-8.14968429e-10 -8.14968429e-10 -8.14968429e-10 0.00000000e+00 0.00000000e+00 -6.77090295e-31] energy per atom = -5.492624459005505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0