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 11:53:14 -3.542833 17.273890 BFGS: 1 11:53:14 -6.084391 6.342270 BFGS: 2 11:53:14 -6.605954 2.393000 BFGS: 3 11:53:14 -6.722608 0.821110 BFGS: 4 11:53:14 -6.759216 0.657754 BFGS: 5 11:53:14 -6.781495 0.782677 BFGS: 6 11:53:14 -6.798483 0.593783 BFGS: 7 11:53:14 -6.809406 0.303595 BFGS: 8 11:53:14 -6.817092 0.293439 BFGS: 9 11:53:14 -6.822767 0.372169 BFGS: 10 11:53:14 -6.829548 0.441295 BFGS: 11 11:53:14 -6.836665 0.298056 BFGS: 12 11:53:14 -6.839212 0.116789 BFGS: 13 11:53:14 -6.839576 0.029272 BFGS: 14 11:53:15 -6.839609 0.026428 BFGS: 15 11:53:15 -6.839631 0.033262 BFGS: 16 11:53:15 -6.839722 0.050924 BFGS: 17 11:53:15 -6.839933 0.075750 BFGS: 18 11:53:15 -6.840571 0.121138 BFGS: 19 11:53:15 -6.841817 0.167482 BFGS: 20 11:53:15 -6.843218 0.198243 BFGS: 21 11:53:15 -6.845027 0.217071 BFGS: 22 11:53:15 -6.847374 0.223822 BFGS: 23 11:53:15 -6.850253 0.218685 BFGS: 24 11:53:15 -6.853587 0.202432 BFGS: 25 11:53:15 -6.857269 0.175973 BFGS: 26 11:53:15 -6.861177 0.140234 BFGS: 27 11:53:15 -6.865187 0.096701 BFGS: 28 11:53:15 -6.862575 0.391320 BFGS: 29 11:53:15 -6.872127 0.163295 BFGS: 30 11:53:15 -6.877329 0.075011 BFGS: 31 11:53:15 -6.880238 0.208745 BFGS: 32 11:53:15 -6.882307 0.307786 BFGS: 33 11:53:15 -6.884171 0.376486 BFGS: 34 11:53:15 -6.885918 0.415206 BFGS: 35 11:53:15 -6.887461 0.424310 BFGS: 36 11:53:15 -6.888985 0.383836 BFGS: 37 11:53:15 -6.890899 0.304462 BFGS: 38 11:53:15 -6.893478 0.179457 BFGS: 39 11:53:15 -6.894222 0.100634 BFGS: 40 11:53:15 -6.894742 0.020846 BFGS: 41 11:53:15 -6.894782 0.008464 BFGS: 42 11:53:15 -6.894786 0.000746 BFGS: 43 11:53:15 -6.894787 0.000240 BFGS: 44 11:53:15 -6.894787 0.000058 BFGS: 45 11:53:15 -6.894787 0.000005 BFGS: 46 11:53:15 -6.894787 0.000000 BFGS: 47 11:53:15 -6.894787 0.000000 BFGS: 48 11:53:15 -6.894787 0.000000 Minimization converged after 48 steps. Maximum force component: 3.5296236521737084e-10 eV/Angstrom Maximum stress component: 1.2006051216341081e-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([[3.75894420463409, -2.4740169322396665e-17, -2.1926583861424614e-36], [-1.879472102317045, 3.2553411726214145, -5.340438034137794e-36], [-6.760735794513253e-36, -1.0610708173932866e-35, 4.652734091879874]]) forces = [[-1.44789264e-32 1.67188241e-33 -2.29230375e-10] [ 2.89578528e-33 8.35941206e-33 2.29230375e-10] [ 8.64874537e-31 -6.42002846e-31 3.52962365e-10] [-8.64874537e-31 6.42002846e-31 -3.52962365e-10]] stress = [ 1.23232453e-13 1.23232453e-13 1.20060512e-11 -4.34024698e-33 -7.51752829e-33 1.02230419e-29] energy per atom = -1.6883292968529047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0