element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 16:57:53 -436.982994 1.056288 BFGS: 1 16:57:53 -437.341081 0.873163 BFGS: 2 16:57:54 -437.473825 0.746405 BFGS: 3 16:57:54 -437.554845 0.618420 BFGS: 4 16:57:54 -437.628661 0.461497 BFGS: 5 16:57:54 -437.660367 0.402010 BFGS: 6 16:57:55 -437.699294 0.362991 BFGS: 7 16:57:55 -437.755206 0.470050 BFGS: 8 16:57:55 -437.814216 0.572436 BFGS: 9 16:57:56 -437.875662 0.624618 BFGS: 10 16:57:56 -437.938104 0.644677 BFGS: 11 16:57:56 -437.999960 0.643130 BFGS: 12 16:57:57 -438.060298 0.625164 BFGS: 13 16:57:57 -438.117935 0.595222 BFGS: 14 16:57:57 -438.172025 0.556520 BFGS: 15 16:57:58 -438.221925 0.511351 BFGS: 16 16:57:58 -438.267187 0.460871 BFGS: 17 16:57:58 -438.307448 0.407348 BFGS: 18 16:57:58 -438.342483 0.352677 BFGS: 19 16:57:59 -438.372443 0.297673 BFGS: 20 16:57:59 -438.397307 0.242575 BFGS: 21 16:57:59 -438.417109 0.188343 BFGS: 22 16:58:00 -438.431893 0.134885 BFGS: 23 16:58:00 -438.441670 0.081668 BFGS: 24 16:58:00 -438.446401 0.027933 BFGS: 25 16:58:00 -438.446846 0.004036 BFGS: 26 16:58:01 -438.446848 0.003052 BFGS: 27 16:58:01 -438.446850 0.000265 BFGS: 28 16:58:01 -438.446850 0.000022 BFGS: 29 16:58:02 -438.446850 0.000000 BFGS: 30 16:58:02 -438.446850 0.000000 BFGS: 31 16:58:02 -438.446850 0.000000 Minimization converged after 31 steps. Maximum force component: 1.320735292688104e-10 eV/Angstrom Maximum stress component: 6.010833882172549e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.98241349e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.98241349e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.81095897e-01 5.80179085e-34 2.50000000e-01] [3.18904103e-01 5.75690269e-34 7.50000000e-01] [8.18904103e-01 5.00000000e-01 2.50000000e-01] [6.81095897e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.81095897e-01 5.27519920e-36] [7.50000000e-01 3.18904103e-01 0.00000000e+00] [2.50000000e-01 8.18904103e-01 5.00000000e-01] [7.50000000e-01 6.81095897e-01 5.00000000e-01] [2.65615790e-34 2.50000000e-01 1.81095897e-01] [4.58315374e-35 7.50000000e-01 3.18904103e-01] [5.00000000e-01 2.50000000e-01 8.18904103e-01] [5.00000000e-01 7.50000000e-01 6.81095897e-01] [8.18904103e-01 0.00000000e+00 7.50000000e-01] [6.81095897e-01 0.00000000e+00 2.50000000e-01] [1.81095897e-01 5.00000000e-01 7.50000000e-01] [3.18904103e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.18904103e-01 3.13275396e-36] [2.50000000e-01 6.81095897e-01 0.00000000e+00] [7.50000000e-01 1.81095897e-01 5.00000000e-01] [2.50000000e-01 3.18904103e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.18904103e-01] [0.00000000e+00 2.50000000e-01 6.81095897e-01] [5.00000000e-01 7.50000000e-01 1.81095897e-01] [5.00000000e-01 2.50000000e-01 3.18904103e-01] [1.10511447e-01 1.10511447e-01 1.10511447e-01] [3.89488553e-01 8.89488553e-01 6.10511447e-01] [8.89488553e-01 6.10511447e-01 3.89488553e-01] [6.10511447e-01 3.89488553e-01 8.89488553e-01] [6.10511447e-01 6.10511447e-01 6.10511447e-01] [8.89488553e-01 3.89488553e-01 1.10511447e-01] [3.89488553e-01 1.10511447e-01 8.89488553e-01] [1.10511447e-01 8.89488553e-01 3.89488553e-01] [8.89488553e-01 8.89488553e-01 8.89488553e-01] [6.10511447e-01 1.10511447e-01 3.89488553e-01] [1.10511447e-01 3.89488553e-01 6.10511447e-01] [3.89488553e-01 6.10511447e-01 1.10511447e-01] [3.89488553e-01 3.89488553e-01 3.89488553e-01] [1.10511447e-01 6.10511447e-01 8.89488553e-01] [6.10511447e-01 8.89488553e-01 1.10511447e-01] [8.89488553e-01 1.10511447e-01 6.10511447e-01]] cellpar = Cell([[8.38927424127556, 3.597359195039933e-37, 0.0], [8.571270686908317e-37, 8.38927424127556, 0.0], [0.0, 0.0, 8.38927424127556]]) forces = [[ 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] [ 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] [-1.32073529e-10 -1.37874385e-31 -1.93024139e-30] [ 1.32073529e-10 2.75748770e-31 -1.37874385e-30] [ 1.32073529e-10 2.75748770e-31 -1.10299508e-30] [-1.32073529e-10 -9.65120694e-31 5.23922662e-30] [ 1.65449262e-30 -1.32073529e-10 2.20599016e-30] [ 3.30898524e-30 1.32073529e-10 1.37874385e-31] [-8.27246309e-31 1.32073529e-10 1.10299508e-30] [-3.51579681e-30 -1.32073529e-10 3.87771707e-30] [ 2.13705296e-30 -2.75748770e-31 -1.32073529e-10] [ 4.13623155e-31 3.30898524e-30 1.32073529e-10] [ 2.27492735e-30 -8.27246309e-31 1.32073529e-10] [-5.51497539e-31 -3.86048278e-30 -1.32073529e-10] [ 1.32073529e-10 1.51661823e-30 -8.27246309e-31] [-1.32073529e-10 1.10299508e-30 1.65449262e-30] [-1.32073529e-10 1.75789841e-30 -1.44768104e-30] [ 1.32073529e-10 1.93024139e-30 -2.48173893e-30] [-1.01337673e-29 1.32073529e-10 -2.77472199e-30] [ 2.75748770e-30 -1.32073529e-10 -3.86048278e-30] [ 3.30898524e-30 -1.32073529e-10 -8.27246309e-31] [ 2.20599016e-30 1.32073529e-10 -8.27246309e-31] [-8.27246309e-31 -7.72096555e-30 1.32073529e-10] [-8.27246309e-31 2.75748770e-30 -1.32073529e-10] [-8.27246309e-31 3.03323647e-30 -1.32073529e-10] [-2.96429927e-30 1.93024139e-30 1.32073529e-10] [-6.82980622e-12 -6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 -6.82980622e-12 6.82980622e-12] [-6.82980622e-12 6.82980622e-12 6.82980622e-12] [-6.82980622e-12 -6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 -6.82980622e-12 6.82980622e-12] [-6.82980622e-12 6.82980622e-12 6.82980622e-12] [ 6.82980622e-12 6.82980622e-12 6.82980622e-12] [-6.82980622e-12 -6.82980622e-12 6.82980622e-12] [-6.82980622e-12 6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 -6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 6.82980622e-12 6.82980622e-12] [-6.82980622e-12 -6.82980622e-12 6.82980622e-12] [-6.82980622e-12 6.82980622e-12 -6.82980622e-12] [ 6.82980622e-12 -6.82980622e-12 -6.82980622e-12]] stress = [ 6.01083388e-12 6.01083388e-12 6.01083388e-12 0.00000000e+00 0.00000000e+00 -5.83781626e-35] energy per atom = -9.134309378641117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0