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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 16:31:55 -71.943974 5.276952 BFGS: 1 16:31:56 -72.712761 4.979069 BFGS: 2 16:31:56 -73.438120 4.680675 BFGS: 3 16:31:57 -74.112668 4.315186 BFGS: 4 16:31:57 -74.733224 3.960675 BFGS: 5 16:31:57 -75.301390 3.616543 BFGS: 6 16:31:58 -75.818678 3.282226 BFGS: 7 16:31:58 -76.286747 2.973365 BFGS: 8 16:31:59 -76.715415 2.743453 BFGS: 9 16:31:59 -77.110148 2.520835 BFGS: 10 16:31:59 -77.472009 2.305097 BFGS: 11 16:32:00 -77.802002 2.095859 BFGS: 12 16:32:00 -78.101075 1.892771 BFGS: 13 16:32:01 -78.370125 1.695511 BFGS: 14 16:32:01 -78.610007 1.504900 BFGS: 15 16:32:01 -78.824418 1.354691 BFGS: 16 16:32:02 -79.016591 1.203956 BFGS: 17 16:32:02 -79.183840 1.026833 BFGS: 18 16:32:02 -79.324874 0.854386 BFGS: 19 16:32:03 -79.440383 0.686467 BFGS: 20 16:32:03 -79.531035 0.522957 BFGS: 21 16:32:03 -79.597485 0.363762 BFGS: 22 16:32:04 -79.640420 0.211575 BFGS: 23 16:32:04 -79.661760 0.073630 BFGS: 24 16:32:05 -79.664766 0.001658 BFGS: 25 16:32:05 -79.664768 0.000014 BFGS: 26 16:32:06 -79.664768 0.000000 Minimization converged after 26 steps. Maximum force component: 2.6420479835826406e-30 eV/Angstrom Maximum stress component: 2.640745660071202e-10 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] [5.43725997e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.59135787e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[5.033621861027796, -1.0330884442398129e-32, 2.997648219748784e-32], [-4.78812376197213e-32, 5.033621861027796, 8.860827932063316e-18], [-7.622247192625797e-33, 8.860827932063351e-18, 5.033621861027796]]) forces = [[ 1.75791842e-31 2.64204798e-30 3.72265078e-31] [ 3.30902291e-31 -2.05779863e-30 8.47937122e-31] [-1.03406966e-32 2.47659684e-30 -6.51463886e-31] [ 5.68738313e-31 -2.00609514e-30 1.03406966e-32] [-2.94709853e-31 2.37836022e-30 2.06813932e-31] [-5.17034830e-32 -1.15815802e-30 -1.13747663e-30] [-3.10220898e-32 -1.14781732e-30 7.65211549e-31] [-3.61924381e-31 2.37836022e-30 2.99880202e-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 = [-2.64074566e-10 -2.64074566e-10 -2.64074566e-10 -3.76658220e-28 1.29726296e-33 -4.56628246e-50] energy per atom = -6.638730640890587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0