element(s): ['Si'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6864', '1.708383'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 15:08:35 11.129700 7.6481 BFGS: 1 15:08:35 10.071487 6.7781 BFGS: 2 15:08:35 9.139793 6.0971 BFGS: 3 15:08:35 8.301522 5.4846 BFGS: 4 15:08:35 7.541224 4.9126 BFGS: 5 15:08:35 6.854551 4.3780 BFGS: 6 15:08:35 6.237437 3.9051 BFGS: 7 15:08:35 5.692557 3.5106 BFGS: 8 15:08:35 5.205682 3.2038 BFGS: 9 15:08:35 4.753006 2.9550 BFGS: 10 15:08:35 4.332643 2.7286 BFGS: 11 15:08:35 3.943393 2.5157 BFGS: 12 15:08:35 3.583489 2.3208 BFGS: 13 15:08:35 3.251294 2.1393 BFGS: 14 15:08:35 2.945284 1.9679 BFGS: 15 15:08:35 2.664042 1.8060 BFGS: 16 15:08:35 2.406250 1.6529 BFGS: 17 15:08:35 2.171131 1.5083 BFGS: 18 15:08:35 1.955769 1.3988 BFGS: 19 15:08:35 1.755774 1.3007 BFGS: 20 15:08:35 1.570236 1.2077 BFGS: 21 15:08:35 1.398392 1.1196 BFGS: 22 15:08:35 1.239530 1.0359 BFGS: 23 15:08:35 1.092984 0.9565 BFGS: 24 15:08:35 0.958130 0.8809 BFGS: 25 15:08:35 0.834386 0.8091 BFGS: 26 15:08:35 0.721204 0.7407 BFGS: 27 15:08:35 0.618070 0.6756 BFGS: 28 15:08:35 0.524501 0.6135 BFGS: 29 15:08:35 0.440042 0.5543 BFGS: 30 15:08:35 0.364267 0.4978 BFGS: 31 15:08:35 0.296770 0.4439 BFGS: 32 15:08:35 0.237172 0.3924 BFGS: 33 15:08:35 0.185114 0.3431 BFGS: 34 15:08:35 0.140253 0.2961 BFGS: 35 15:08:35 0.102269 0.2510 BFGS: 36 15:08:35 0.070854 0.2079 BFGS: 37 15:08:35 0.045718 0.1666 BFGS: 38 15:08:35 0.026582 0.1271 BFGS: 39 15:08:35 0.013178 0.0892 BFGS: 40 15:08:35 0.005245 0.0529 BFGS: 41 15:08:35 0.001309 0.0261 BFGS: 42 15:08:35 0.000002 0.0010 BFGS: 43 15:08:35 0.000000 0.0000 BFGS: 44 15:08:35 0.000000 0.0000 BFGS: 45 15:08:35 0.000000 0.0000 Minimization converged after 45 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.898875787617792e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[5.4999999999992255, 2.5573642578142436e-16, 5.504069357150285e-36], [-2.7499999999996128, 4.76313972081374, 1.916958593823946e-35], [-1.0740560811729785e-35, -5.689697831596792e-35, 9.303967253476966]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.89887579e-15 -4.89887579e-15 -3.79547493e-85 -2.99583201e-50 -5.65529434e-51 -1.09699036e-30] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0