element(s): ['H', 'Si'] AFLOW prototype label: AB_hP4_164_d_d Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8789', '1.4818119', '0.67598613', '0.93726379'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.32401387] [0.33333333 0.66666667 0.06273621]] spacegroup = 164 cell = [[3.8789, 0, 0], [-1.93945, 3.3592259387395, 0], [0, 0, 5.7478]] ========================================= Step Time Energy fmax BFGS: 0 15:06:59 -3.542833 17.2739 BFGS: 1 15:06:59 -6.084391 6.3423 BFGS: 2 15:06:59 -6.605954 2.3930 BFGS: 3 15:06:59 -6.722608 0.8211 BFGS: 4 15:06:59 -6.759216 0.6578 BFGS: 5 15:06:59 -6.781495 0.7827 BFGS: 6 15:06:59 -6.798483 0.5938 BFGS: 7 15:06:59 -6.809406 0.3036 BFGS: 8 15:06:59 -6.817092 0.2934 BFGS: 9 15:07:00 -6.822767 0.3722 BFGS: 10 15:07:00 -6.829548 0.4413 BFGS: 11 15:07:00 -6.836665 0.2981 BFGS: 12 15:07:00 -6.839212 0.1168 BFGS: 13 15:07:00 -6.839576 0.0293 BFGS: 14 15:07:00 -6.839609 0.0264 BFGS: 15 15:07:00 -6.839631 0.0333 BFGS: 16 15:07:00 -6.839722 0.0509 BFGS: 17 15:07:00 -6.839933 0.0757 BFGS: 18 15:07:00 -6.840571 0.1211 BFGS: 19 15:07:00 -6.841817 0.1675 BFGS: 20 15:07:00 -6.843218 0.1982 BFGS: 21 15:07:00 -6.845027 0.2171 BFGS: 22 15:07:00 -6.847374 0.2238 BFGS: 23 15:07:00 -6.850253 0.2187 BFGS: 24 15:07:00 -6.853587 0.2024 BFGS: 25 15:07:00 -6.857269 0.1760 BFGS: 26 15:07:00 -6.861177 0.1402 BFGS: 27 15:07:00 -6.865187 0.0967 BFGS: 28 15:07:00 -6.862575 0.3913 BFGS: 29 15:07:00 -6.872127 0.1633 BFGS: 30 15:07:00 -6.877329 0.0750 BFGS: 31 15:07:00 -6.880238 0.2087 BFGS: 32 15:07:00 -6.882307 0.3078 BFGS: 33 15:07:00 -6.884171 0.3765 BFGS: 34 15:07:00 -6.885918 0.4152 BFGS: 35 15:07:00 -6.887461 0.4243 BFGS: 36 15:07:00 -6.888985 0.3838 BFGS: 37 15:07:00 -6.890899 0.3045 BFGS: 38 15:07:00 -6.893478 0.1795 BFGS: 39 15:07:00 -6.894222 0.1006 BFGS: 40 15:07:00 -6.894742 0.0208 BFGS: 41 15:07:00 -6.894782 0.0085 BFGS: 42 15:07:00 -6.894786 0.0007 BFGS: 43 15:07:00 -6.894787 0.0002 BFGS: 44 15:07:00 -6.894787 0.0001 BFGS: 45 15:07:00 -6.894787 0.0000 BFGS: 46 15:07:00 -6.894787 0.0000 BFGS: 47 15:07:00 -6.894787 0.0000 BFGS: 48 15:07:00 -6.894787 0.0000 Minimization converged after 48 steps. Maximum force component: 3.529933154542174e-10 eV/Angstrom Maximum stress component: 1.2008188819672142e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.45755901] [0.66666666 0.33333334 0.54244099] [0.33333333 0.66666667 0.0828316 ] [0.66666666 0.33333334 0.9171684 ]] cellpar = Cell([[3.758944204634091, -2.564585619210262e-17, -2.5859366608768275e-36], [-1.8794721023170455, 3.255341172621414, -5.4085648092631355e-37], [-2.989499951761881e-35, -4.178819740278717e-36, 4.652734091879886]]) forces = [[-1.54441882e-32 2.06013100e-46 -2.29259450e-10] [ 7.72209408e-33 -1.33750593e-32 2.29259450e-10] [ 2.47107011e-31 4.28001897e-31 3.52993315e-10] [-1.72974907e-30 4.28001897e-31 -3.52993315e-10]] stress = [1.23600850e-13 1.23600850e-13 1.20081888e-11 3.54952106e-46 1.29632360e-46 3.20169176e-29] energy per atom = -1.6883292968529038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0