element(s): ['Si'] AFLOW prototype label: A_hP1_191_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.6513', '0.93471127'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 191 cell = [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]] ========================================= Step Time Energy fmax BFGS: 0 16:55:03 -3.882825 4.257644 BFGS: 1 16:55:03 -4.178481 1.517478 BFGS: 2 16:55:03 -4.208211 0.277341 BFGS: 3 16:55:03 -4.209695 0.056172 BFGS: 4 16:55:03 -4.209757 0.008137 BFGS: 5 16:55:03 -4.209758 0.001500 BFGS: 6 16:55:03 -4.209758 0.000055 BFGS: 7 16:55:03 -4.209758 0.000004 BFGS: 8 16:55:03 -4.209758 0.000000 BFGS: 9 16:55:03 -4.209758 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.223115727891604e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.8278708257952614, -1.7103464746203487e-17, -2.012929059516883e-34], [-1.4139354128976307, 2.449007973759575, 9.888288088120554e-35], [2.447678692402646e-37, 9.4330755923309e-35, 2.6299604755993222]]) forces = [[0. 0. 0.]] stress = [ 7.17139555e-11 7.17139555e-11 -1.22311573e-10 -1.99504625e-44 -1.47025203e-44 -1.99143777e-26] energy per atom = -4.2097581358684515 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0