element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 16:31:31 -27.377251 0.125838 BFGS: 1 16:31:31 -27.378864 0.125729 BFGS: 2 16:31:31 -27.386268 0.122335 BFGS: 3 16:31:31 -27.387432 0.120216 BFGS: 4 16:31:31 -27.399397 0.125979 BFGS: 5 16:31:31 -27.408369 0.121900 BFGS: 6 16:31:31 -27.413945 0.066649 BFGS: 7 16:31:31 -27.415149 0.055253 BFGS: 8 16:31:31 -27.416144 0.052130 BFGS: 9 16:31:31 -27.417210 0.050055 BFGS: 10 16:31:31 -27.418773 0.048447 BFGS: 11 16:31:31 -27.419779 0.034295 BFGS: 12 16:31:31 -27.420063 0.012661 BFGS: 13 16:31:31 -27.420110 0.011248 BFGS: 14 16:31:31 -27.420144 0.010948 BFGS: 15 16:31:31 -27.420221 0.009233 BFGS: 16 16:31:31 -27.420324 0.009950 BFGS: 17 16:31:32 -27.420408 0.007539 BFGS: 18 16:31:32 -27.420434 0.007535 BFGS: 19 16:31:32 -27.420438 0.007105 BFGS: 20 16:31:32 -27.420439 0.006868 BFGS: 21 16:31:32 -27.420443 0.006316 BFGS: 22 16:31:32 -27.420451 0.005387 BFGS: 23 16:31:32 -27.420471 0.005567 BFGS: 24 16:31:32 -27.420505 0.006854 BFGS: 25 16:31:32 -27.420541 0.005451 BFGS: 26 16:31:32 -27.420558 0.002132 BFGS: 27 16:31:32 -27.420561 0.000286 BFGS: 28 16:31:32 -27.420561 0.000026 BFGS: 29 16:31:32 -27.420561 0.000003 BFGS: 30 16:31:32 -27.420561 0.000000 BFGS: 31 16:31:32 -27.420561 0.000000 Minimization converged after 31 steps. Maximum force component: 1.0024610706614083e-09 eV/Angstrom Maximum stress component: 4.116420936556507e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.12928114e-01 9.97840491e-33 3.31527485e-33] [1.00000000e+00 3.12928114e-01 6.66666667e-01] [6.87071886e-01 6.87071886e-01 3.33333333e-01] [6.87071886e-01 2.04465448e-32 5.00000000e-01] [1.00000000e+00 6.87071886e-01 1.66666667e-01] [3.12928114e-01 3.12928114e-01 8.33333333e-01] [6.09553821e-01 2.19107641e-01 7.50000000e-01] [7.80892359e-01 3.90446179e-01 4.16666667e-01] [6.09553821e-01 3.90446179e-01 8.33333333e-02] [3.90446179e-01 7.80892359e-01 2.50000000e-01] [2.19107641e-01 6.09553821e-01 9.16666667e-01] [3.90446179e-01 6.09553821e-01 5.83333333e-01] [2.32971555e-01 4.65943110e-01 7.50000000e-01] [5.34056890e-01 7.67028445e-01 4.16666667e-01] [2.32971555e-01 7.67028445e-01 8.33333333e-02] [7.67028445e-01 5.34056890e-01 2.50000000e-01] [4.65943110e-01 2.32971555e-01 9.16666667e-01] [7.67028445e-01 2.32971555e-01 5.83333333e-01]] cellpar = Cell([[7.265513786282218, -8.492438595531828e-18, 7.236735003949951e-41], [-3.632756893141109, 6.292119510466462, -1.162277566900547e-36], [-1.5782256331838283e-37, 3.3898463382606325e-38, 7.009347537406425]]) forces = [[-7.26759945e-10 8.49901281e-28 -1.15195838e-31] [ 3.63379973e-10 -6.29392575e-10 -2.30391677e-31] [ 3.63379973e-10 6.29392575e-10 4.60783354e-31] [ 7.26759945e-10 -8.49358386e-28 -5.18381273e-31] [-3.63379973e-10 6.29392575e-10 -4.03185434e-31] [-3.63379973e-10 -6.29392575e-10 -2.30391677e-31] [ 1.88448179e-25 1.00246107e-09 3.45587515e-31] [-8.68156753e-10 -5.01230535e-10 2.30391677e-31] [ 8.68156753e-10 -5.01230535e-10 9.25928503e-47] [-6.39049023e-28 -1.00246107e-09 -2.30391677e-31] [ 8.68156753e-10 5.01230535e-10 -9.25755559e-47] [-8.68156753e-10 5.01230535e-10 -1.15195838e-31] [ 4.53251982e-26 -9.29265213e-10 5.75979192e-32] [ 8.04767282e-10 4.64632607e-10 -4.60783354e-31] [-8.04767282e-10 4.64632607e-10 -1.15195838e-31] [-4.53251982e-26 9.29265213e-10 -4.60783354e-31] [-8.04767282e-10 -4.64632607e-10 5.75979192e-32] [ 8.04767282e-10 -4.64632607e-10 1.15195838e-31]] stress = [ 7.60165940e-12 7.60165940e-12 -4.11642094e-11 3.18593553e-48 3.97707389e-48 7.21764164e-28] energy per atom = -1.5233645022010827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0