element(s): ['Be', 'O'] AFLOW prototype label: AB_tP8_136_f_g Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6418', '0.5815201', '0.82640069', '0.18859019'] model name: Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Be', 'O'] representative atom coordinates = [[0.82640069 0.82640069 0. ] [0.18859019 0.81140981 0. ]] spacegroup = 136 cell = [[4.6418, 0, 0], [0, 4.6418, 0], [0, 0, 2.6993]] ========================================= Step Time Energy fmax BFGS: 0 12:07:05 -42.605152 1.090853 BFGS: 1 12:07:05 -42.662569 1.020687 BFGS: 2 12:07:05 -42.822857 0.787069 BFGS: 3 12:07:05 -42.948496 0.567506 BFGS: 4 12:07:05 -43.047848 0.394686 BFGS: 5 12:07:05 -43.122375 0.202110 BFGS: 6 12:07:05 -43.157231 0.133274 BFGS: 7 12:07:05 -43.159583 0.077150 BFGS: 8 12:07:05 -43.160367 0.081583 BFGS: 9 12:07:05 -43.164864 0.082227 BFGS: 10 12:07:05 -43.116179 3.230340 BFGS: 11 12:07:05 -43.167248 0.035475 BFGS: 12 12:07:05 -43.167370 0.048708 BFGS: 13 12:07:05 -43.167449 0.058520 BFGS: 14 12:07:05 -43.167521 0.066569 BFGS: 15 12:07:05 -43.167557 0.058104 BFGS: 16 12:07:05 -43.167614 0.042249 BFGS: 17 12:07:05 -43.167419 0.233850 BFGS: 18 12:07:05 -43.167652 0.024714 BFGS: 19 12:07:05 -43.167663 0.018366 BFGS: 20 12:07:05 -43.167718 0.008392 BFGS: 21 12:07:05 -43.167730 0.005145 BFGS: 22 12:07:05 -43.167734 0.000936 BFGS: 23 12:07:05 -43.167734 0.000133 BFGS: 24 12:07:05 -43.167734 0.000008 BFGS: 25 12:07:05 -43.167734 0.000001 BFGS: 26 12:07:05 -43.167734 0.000000 BFGS: 27 12:07:05 -43.167734 0.000000 Minimization converged after 27 steps. Maximum force component: 3.814728921636147e-09 eV/Angstrom Maximum stress component: 1.5658885020396955e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Be', 'Be', 'Be', 'Be', 'O', 'O', 'O', 'O'] basis = [[8.09224989e-01 8.09224989e-01 4.14325342e-33] [1.90775011e-01 1.90775011e-01 0.00000000e+00] [6.90775011e-01 3.09224989e-01 5.00000000e-01] [3.09224989e-01 6.90775011e-01 5.00000000e-01] [1.70439360e-01 8.29560640e-01 0.00000000e+00] [8.29560640e-01 1.70439360e-01 3.59081963e-33] [6.70439360e-01 6.70439360e-01 5.00000000e-01] [3.29560640e-01 3.29560640e-01 5.00000000e-01]] cellpar = Cell([[4.770439426890611, 8.262999672162911e-36, 2.7769989033426155e-32], [5.739509939504461e-36, 4.77043942689061, -5.302752520286681e-18], [2.8248455467506605e-32, -3.089124143443417e-18, 2.789011071273485]]) forces = [[-1.75030060e-10 -1.75030060e-10 1.94354658e-28] [ 1.75030060e-10 1.75030060e-10 -1.94363253e-28] [ 1.75030060e-10 -1.75030060e-10 1.94767185e-28] [-1.75030060e-10 1.75030060e-10 -1.94698430e-28] [ 3.81472892e-09 -3.81472892e-09 4.24053584e-27] [-3.81472892e-09 3.81472892e-09 -4.24026083e-27] [ 3.81472892e-09 3.81472892e-09 -4.24053584e-27] [-3.81472892e-09 -3.81472892e-09 4.24026942e-27]] stress = [-1.56588850e-10 -1.56588850e-10 9.21469658e-12 5.33507897e-26 3.77357663e-34 4.89874972e-50] energy per atom = -5.395966790861231 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0