element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:20 -19.464224 24.338551 BFGS: 1 15:35:20 -22.664791 12.669058 BFGS: 2 15:35:20 -24.317483 11.759994 BFGS: 3 15:35:20 -24.649910 10.762311 BFGS: 4 15:35:20 -24.858857 1.246180 BFGS: 5 15:35:20 -24.936602 1.283077 BFGS: 6 15:35:20 -24.670786 7.022384 BFGS: 7 15:35:20 -24.974870 0.996941 BFGS: 8 15:35:20 -24.999677 0.863876 BFGS: 9 15:35:20 -24.748488 6.428542 BFGS: 10 15:35:20 -25.017247 0.760644 BFGS: 11 15:35:20 -25.029434 0.676490 BFGS: 12 15:35:20 -24.791994 5.952546 BFGS: 13 15:35:20 -25.038352 0.606606 BFGS: 14 15:35:20 -25.044883 0.548898 BFGS: 15 15:35:20 -24.811923 5.721863 BFGS: 16 15:35:20 -25.049819 0.500456 BFGS: 17 15:35:20 -25.053431 0.315400 BFGS: 18 15:35:20 -25.051733 0.571423 BFGS: 19 15:35:20 -25.054197 0.001262 BFGS: 20 15:35:20 -25.054197 0.000009 BFGS: 21 15:35:20 -25.054197 0.000000 BFGS: 22 15:35:20 -25.054197 0.000000 Minimization converged after 22 steps. Maximum force component: 4.746091693683017e-09 eV/Angstrom Maximum stress component: 5.891748194517901e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.80665998 0.25 ] [0. 0.19334002 0.75 ] [0.5 0.30665998 0.25 ] [0.5 0.69334002 0.75 ] [0.38087006 0.49300608 0.25 ] [0.61912994 0.50699392 0.75 ] [0.61912994 0.49300608 0.25 ] [0.38087006 0.50699392 0.75 ] [0.88087006 0.99300608 0.25 ] [0.11912994 0.00699392 0.75 ] [0.11912994 0.99300608 0.25 ] [0.88087006 0.00699392 0.75 ]] cellpar = Cell([[9.645744917123984, -3.8915490438477787e-35, 0.0], [-8.892345116643582e-36, 3.7937050481221557, 0.0], [0.0, 0.0, 7.033799999999997]]) forces = [[ 9.51143883e-31 -4.74609169e-09 0.00000000e+00] [-9.51143883e-31 4.74609169e-09 0.00000000e+00] [ 9.51143883e-31 -4.74609169e-09 0.00000000e+00] [-9.51143883e-31 4.74609169e-09 0.00000000e+00] [ 1.64963201e-09 2.37304477e-09 0.00000000e+00] [-1.64963201e-09 -2.37304477e-09 0.00000000e+00] [-1.64963201e-09 2.37304477e-09 0.00000000e+00] [ 1.64963201e-09 -2.37304477e-09 0.00000000e+00] [ 1.64963201e-09 2.37304477e-09 0.00000000e+00] [-1.64963201e-09 -2.37304477e-09 0.00000000e+00] [-1.64963201e-09 2.37304477e-09 0.00000000e+00] [ 1.64963201e-09 -2.37304477e-09 0.00000000e+00]] stress = [ 5.89174819e-11 -5.21422832e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.57006976e-46] energy per atom = -2.0878497873557897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0