element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR9_155_de_e Parameter names: ['a', 'c/a', 'y1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0156894', '0.98872953', '0.3332793', '0.30867458', '0.71546358'] 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 = [[0.3332793 0. 0.5 ] [0.80867458 0. 0. ] [0.21546358 0. 0. ]] spacegroup = 155 cell = [[8.0157, 0, 0], [-4.00785, 6.9417998291149, 0], [0, 0, 7.9253]] ========================================= Step Time Energy fmax BFGS: 0 14:42:31 -241.789920 2.174843 BFGS: 1 14:42:32 -242.391137 0.972987 BFGS: 2 14:42:32 -242.521270 0.422165 BFGS: 3 14:42:32 -242.529839 0.388848 BFGS: 4 14:42:32 -242.547753 0.309973 BFGS: 5 14:42:32 -242.563779 0.305869 BFGS: 6 14:42:32 -242.585882 0.305190 BFGS: 7 14:42:32 -242.606052 0.244999 BFGS: 8 14:42:32 -242.626237 0.301621 BFGS: 9 14:42:32 -242.646965 0.321938 BFGS: 10 14:42:32 -242.668194 0.313529 BFGS: 11 14:42:32 -242.689295 0.353289 BFGS: 12 14:42:32 -242.708661 0.379237 BFGS: 13 14:42:32 -242.724831 0.397031 BFGS: 14 14:42:32 -242.737566 0.408584 BFGS: 15 14:42:32 -242.747105 0.413698 BFGS: 16 14:42:32 -242.753999 0.411947 BFGS: 17 14:42:32 -242.759872 0.400450 BFGS: 18 14:42:32 -242.767558 0.377332 BFGS: 19 14:42:32 -242.778568 0.345512 BFGS: 20 14:42:32 -242.792830 0.308690 BFGS: 21 14:42:32 -242.809598 0.268411 BFGS: 22 14:42:32 -242.826272 0.259606 BFGS: 23 14:42:32 -242.842602 0.255573 BFGS: 24 14:42:32 -242.858273 0.242116 BFGS: 25 14:42:32 -242.872846 0.221020 BFGS: 26 14:42:32 -242.885911 0.193649 BFGS: 27 14:42:32 -242.897081 0.161230 BFGS: 28 14:42:32 -242.906011 0.124275 BFGS: 29 14:42:32 -242.912395 0.083135 BFGS: 30 14:42:32 -242.915943 0.037473 BFGS: 31 14:42:32 -242.916568 0.010043 BFGS: 32 14:42:32 -242.916583 0.005967 BFGS: 33 14:42:32 -242.916593 0.000227 BFGS: 34 14:42:32 -242.916593 0.000070 BFGS: 35 14:42:32 -242.916593 0.000052 BFGS: 36 14:42:32 -242.916593 0.000022 BFGS: 37 14:42:32 -242.916593 0.000001 BFGS: 38 14:42:32 -242.916593 0.000000 BFGS: 39 14:42:32 -242.916593 0.000000 Minimization converged after 39 steps. Maximum force component: 5.207952184109186e-10 eV/Angstrom Maximum stress component: 4.998468368387488e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.24669621e-01 5.95413108e-32 5.00000000e-01] [1.00000000e+00 3.24669621e-01 5.00000000e-01] [6.75330379e-01 6.75330379e-01 5.00000000e-01] [9.91336288e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.58002955e-01 8.33333333e-01] [3.41997045e-01 8.66371215e-03 8.33333333e-01] [6.58002955e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 9.91336288e-01 1.66666667e-01] [8.66371215e-03 3.41997045e-01 1.66666667e-01] [8.06635034e-01 1.00000000e+00 0.00000000e+00] [1.00000000e+00 8.06635034e-01 1.12068744e-16] [1.93364966e-01 1.93364966e-01 5.60343722e-17] [4.73301700e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.39968367e-01 3.33333333e-01] [8.60031633e-01 5.26698300e-01 3.33333333e-01] [1.39968367e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.73301700e-01 6.66666667e-01] [5.26698300e-01 8.60031633e-01 6.66666667e-01] [2.24650707e-01 1.00000000e+00 1.31754375e-32] [1.00000000e+00 2.24650707e-01 5.60343722e-17] [7.75349293e-01 7.75349293e-01 1.12068744e-16] [8.91317374e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.57984041e-01 3.33333333e-01] [4.42015959e-01 1.08682626e-01 3.33333333e-01] [5.57984041e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.91317374e-01 6.66666667e-01] [1.08682626e-01 4.42015959e-01 6.66666667e-01]] cellpar = Cell([[7.6492950828045085, 5.570553670899573e-18, -2.0508308493799717e-17], [-3.8246475414022543, 6.624483862752104, -1.1216139926358886e-16], [-2.1221482615508774e-17, -1.8360979022817936e-15, 8.068903433547796]]) forces = [[-3.59272169e-12 -2.61637821e-30 9.63234441e-30] [ 1.79636084e-12 -3.11138825e-12 5.12654790e-29] [ 1.79636084e-12 3.11138825e-12 -6.26659463e-29] [-3.59272169e-12 -8.74446099e-31 6.62653547e-30] [ 1.79636084e-12 -3.11138825e-12 5.26799774e-29] [ 1.79636084e-12 3.11138825e-12 -6.33731955e-29] [-3.59272169e-12 -3.19702225e-30 8.57147066e-30] [ 1.79636084e-12 -3.11138825e-12 5.12654790e-29] [ 1.79636084e-12 3.11138825e-12 -6.30195709e-29] [ 1.14274923e-10 8.67038973e-29 -3.06489768e-28] [-5.71374613e-11 9.89649860e-11 -1.67543317e-27] [-5.71374613e-11 -9.89649860e-11 1.98216606e-27] [ 1.14274923e-10 8.32200331e-29 -3.06025635e-28] [-5.71374613e-11 9.89649860e-11 -1.67596361e-27] [-5.71374613e-11 -9.89649860e-11 1.98234287e-27] [ 1.14274923e-10 8.14781010e-29 -3.06401361e-28] [-5.71374613e-11 9.89649860e-11 -1.67525636e-27] [-5.71374613e-11 -9.89649860e-11 1.98234287e-27] [-5.20795218e-10 -3.79266022e-28 1.39699657e-27] [ 2.60397609e-10 -4.51021889e-10 7.63640568e-27] [ 2.60397609e-10 4.51021889e-10 -9.02986600e-27] [-5.20795218e-10 -3.79266022e-28 1.39628932e-27] [ 2.60397609e-10 -4.51021889e-10 7.63428393e-27] [ 2.60397609e-10 4.51021889e-10 -9.03269500e-27] [-5.20795218e-10 -3.79266022e-28 1.39699657e-27] [ 2.60397609e-10 -4.51021889e-10 7.63711293e-27] [ 2.60397609e-10 4.51021889e-10 -9.03128050e-27]] stress = [ 4.65533702e-12 4.65533702e-12 4.99846837e-12 -1.07549009e-27 -7.45876632e-28 -1.39950154e-27] energy per atom = -8.996910853087991 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hR9_155_de_e, while relaxed is A2B_hR9_155_de_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.