element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 14:46:38 1.783446 4.3229 BFGS: 1 14:46:38 1.143431 4.2107 BFGS: 2 14:46:38 0.520212 4.0989 BFGS: 3 14:46:38 -0.086250 3.9873 BFGS: 4 14:46:38 -0.675979 3.8758 BFGS: 5 14:46:38 -1.248982 3.7643 BFGS: 6 14:46:38 -1.805252 3.6527 BFGS: 7 14:46:38 -2.344771 3.5409 BFGS: 8 14:46:38 -2.867508 3.4289 BFGS: 9 14:46:38 -3.373428 3.3166 BFGS: 10 14:46:38 -3.862484 3.2041 BFGS: 11 14:46:38 -4.334629 3.0911 BFGS: 12 14:46:38 -4.789811 2.9779 BFGS: 13 14:46:38 -5.227977 2.8643 BFGS: 14 14:46:38 -5.649077 2.7503 BFGS: 15 14:46:38 -6.053064 2.6361 BFGS: 16 14:46:38 -6.439897 2.5216 BFGS: 17 14:46:38 -6.809545 2.4070 BFGS: 18 14:46:38 -7.162086 2.2953 BFGS: 19 14:46:38 -7.498294 2.1875 BFGS: 20 14:46:38 -7.818331 2.0797 BFGS: 21 14:46:38 -8.122207 1.9720 BFGS: 22 14:46:38 -8.409957 1.8647 BFGS: 23 14:46:38 -8.681637 1.7578 BFGS: 24 14:46:38 -8.937330 1.6516 BFGS: 25 14:46:38 -9.176592 1.5362 BFGS: 26 14:46:38 -9.398193 1.4187 BFGS: 27 14:46:38 -9.602274 1.3026 BFGS: 28 14:46:38 -9.789073 1.1883 BFGS: 29 14:46:38 -9.958871 1.0760 BFGS: 30 14:46:38 -10.111986 0.9659 BFGS: 31 14:46:38 -10.248779 0.8584 BFGS: 32 14:46:38 -10.369655 0.7538 BFGS: 33 14:46:38 -10.475063 0.6522 BFGS: 34 14:46:38 -10.565496 0.5542 BFGS: 35 14:46:38 -10.641495 0.4598 BFGS: 36 14:46:38 -10.703642 0.3695 BFGS: 37 14:46:38 -10.752563 0.2835 BFGS: 38 14:46:38 -10.788926 0.2021 BFGS: 39 14:46:38 -10.813437 0.1255 BFGS: 40 14:46:38 -10.826833 0.0540 BFGS: 41 14:46:38 -10.830050 0.0034 BFGS: 42 14:46:38 -10.830063 0.0001 BFGS: 43 14:46:39 -10.830063 0.0000 BFGS: 44 14:46:39 -10.830063 0.0000 Minimization converged after 44 steps. Maximum force component: 1.3662257435839125e-30 eV/Angstrom Maximum stress component: 1.48267326868743e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.53091250e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.18189268e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.87275707e-34]] cellpar = Cell([[5.36329357595274, 1.836747766858957e-32, -3.817925100136054e-33], [2.6014029196458816e-32, 5.36329357595274, 9.17858310362251e-18], [4.7701731622668246e-33, 9.17858310362252e-18, 5.36329357595274]]) forces = [[-5.50897477e-32 1.26155522e-30 1.15688470e-31] [-9.91615459e-32 -8.70418014e-31 -6.33532099e-31] [-7.16166720e-32 1.10179495e-30 8.15328266e-31] [-1.92814117e-31 -9.25507762e-31 2.69939764e-31] [-2.09341041e-31 9.80597510e-31 8.18082754e-31] [-4.51735931e-31 -1.26155522e-30 4.46226957e-31] [-2.69939764e-31 -1.36622574e-30 -3.74610285e-31] [ 5.50897477e-33 9.69579560e-31 2.36885915e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.48267327e-12 -1.48267327e-12 -1.48267327e-12 -7.46225814e-30 6.42759610e-34 6.59644744e-51] energy per atom = -0.9025052692919489 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0