element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] 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. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 18:05:41 -211.031872 1.1836 BFGS: 1 18:05:41 -211.247919 0.5687 BFGS: 2 18:05:41 -211.296085 0.5014 BFGS: 3 18:05:41 -211.311650 0.4578 BFGS: 4 18:05:41 -211.338582 0.3419 BFGS: 5 18:05:41 -211.348759 0.2955 BFGS: 6 18:05:41 -211.371820 0.2464 BFGS: 7 18:05:41 -211.395459 0.3386 BFGS: 8 18:05:41 -211.421348 0.4173 BFGS: 9 18:05:41 -211.448961 0.4660 BFGS: 10 18:05:41 -211.477574 0.4929 BFGS: 11 18:05:41 -211.506463 0.5017 BFGS: 12 18:05:41 -211.535172 0.4949 BFGS: 13 18:05:41 -211.563470 0.4745 BFGS: 14 18:05:41 -211.590433 0.4417 BFGS: 15 18:05:41 -211.615366 0.3980 BFGS: 16 18:05:41 -211.637871 0.3433 BFGS: 17 18:05:41 -211.657265 0.2780 BFGS: 18 18:05:41 -211.672912 0.2545 BFGS: 19 18:05:41 -211.684099 0.2578 BFGS: 20 18:05:41 -211.689949 0.2507 BFGS: 21 18:05:41 -211.691430 0.2392 BFGS: 22 18:05:41 -211.695730 0.1838 BFGS: 23 18:05:41 -211.698184 0.1443 BFGS: 24 18:05:41 -211.702204 0.0922 BFGS: 25 18:05:41 -211.706437 0.0801 BFGS: 26 18:05:41 -211.709457 0.0382 BFGS: 27 18:05:41 -211.710257 0.0114 BFGS: 28 18:05:41 -211.710352 0.0021 BFGS: 29 18:05:41 -211.710354 0.0003 BFGS: 30 18:05:41 -211.710354 0.0000 BFGS: 31 18:05:41 -211.710354 0.0000 BFGS: 32 18:05:41 -211.710354 0.0000 BFGS: 33 18:05:41 -211.710354 0.0000 BFGS: 34 18:05:41 -211.710354 0.0000 BFGS: 35 18:05:41 -211.710354 0.0000 Minimization converged after 35 steps. Maximum force component: 7.91761517460188e-09 eV/Angstrom Maximum stress component: 1.1095376541745029e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.67609634e-33 8.85603062e-01] [5.00000000e-01 5.00000000e-01 3.85603062e-01] [1.44328993e-33 5.00000000e-01 1.35603062e-01] [5.00000000e-01 9.85930232e-34 6.35603062e-01] [5.00000000e-01 3.52117940e-33 8.64396938e-01] [0.00000000e+00 5.00000000e-01 3.64396938e-01] [5.00000000e-01 5.00000000e-01 6.14396938e-01] [0.00000000e+00 1.05635382e-33 1.14396938e-01] [2.89366850e-01 7.10633150e-01 1.56898420e-16] [2.10633150e-01 7.89366850e-01 5.00000000e-01] [2.89366850e-01 7.89366850e-01 2.50000000e-01] [2.10633150e-01 7.10633150e-01 7.50000000e-01] [7.89366850e-01 2.10633150e-01 5.00000000e-01] [7.10633150e-01 2.89366850e-01 1.56898420e-16] [7.89366850e-01 2.89366850e-01 7.50000000e-01] [7.10633150e-01 2.10633150e-01 2.50000000e-01] [8.45657101e-01 2.50000000e-01 1.25000000e-01] [6.54342899e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.45657101e-01 3.75000000e-01] [7.50000000e-01 1.54342899e-01 8.75000000e-01] [3.45657101e-01 7.50000000e-01 6.25000000e-01] [1.54342899e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.45657101e-01 8.75000000e-01] [2.50000000e-01 6.54342899e-01 3.75000000e-01]] cellpar = Cell([[5.469559276403189, -5.186116931947012e-36, -9.173119185352452e-39], [-1.0936725808343105e-36, 5.469559276403186, -3.4665231984591047e-18], [-2.748889960614887e-37, -7.003641329551586e-18, 11.407260855569856]]) forces = [[ 8.09010278e-31 3.76168917e-27 -6.12799230e-09] [ 1.07868037e-30 3.76290269e-27 -6.12799230e-09] [ 1.47670652e-46 3.76290269e-27 -6.12799230e-09] [ 1.47670652e-46 3.76236335e-27 -6.12799230e-09] [ 2.69670093e-31 -3.76182401e-27 6.12799230e-09] [-1.47670652e-46 -3.76236335e-27 6.12799230e-09] [-1.61802056e-30 -3.76398137e-27 6.12799230e-09] [-1.47670652e-46 -3.76398137e-27 6.12799230e-09] [ 4.33542760e-09 -4.33542760e-09 2.74519695e-27] [-4.33542760e-09 4.33542760e-09 -2.74885269e-27] [ 4.33542760e-09 4.33542760e-09 -2.75222722e-27] [-4.33542760e-09 -4.33542760e-09 2.74716543e-27] [ 4.33542760e-09 -4.33542760e-09 2.74604059e-27] [-4.33542760e-09 4.33542760e-09 -2.74885269e-27] [ 4.33542760e-09 4.33542760e-09 -2.74955572e-27] [-4.33542760e-09 -4.33542760e-09 2.74772785e-27] [ 7.91761517e-09 -7.50661958e-45 -1.12484277e-30] [-7.91761517e-09 7.50903673e-45 -2.81210691e-30] [-2.69670093e-31 7.91761517e-09 -5.01918851e-27] [ 1.58317667e-45 -7.91761517e-09 5.01834488e-27] [ 7.91761517e-09 -7.50765550e-45 5.62421383e-31] [-7.91761517e-09 7.50800081e-45 -1.12484277e-30] [-4.04505139e-31 7.91761517e-09 -5.01959275e-27] [ 2.69670093e-31 -7.91761517e-09 5.01806367e-27]] stress = [ 1.10953765e-10 1.10953765e-10 -7.99198345e-11 -2.34488813e-27 1.10507353e-47 -2.40659616e-63] energy per atom = -8.82126474155501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0