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 15:31:50 -3.882825 4.257644 BFGS: 1 15:31:50 -4.178481 1.517478 BFGS: 2 15:31:50 -4.208211 0.277341 BFGS: 3 15:31:50 -4.209695 0.056172 BFGS: 4 15:31:50 -4.209757 0.008137 BFGS: 5 15:31:50 -4.209758 0.001500 BFGS: 6 15:31:50 -4.209758 0.000055 BFGS: 7 15:31:50 -4.209758 0.000004 BFGS: 8 15:31:50 -4.209758 0.000000 BFGS: 9 15:31:50 -4.209758 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2231138041724165e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si'] basis = [[0. 0. 0.]] cellpar = Cell([[2.8278708257952614, -2.2805432096951856e-17, 1.2400539594796618e-35], [-1.4139354128976307, 2.4490079737595756, 5.003869008565706e-35], [6.605197447022764e-35, 1.4438756544779854e-34, 2.6299604755993222]]) forces = [[0. 0. 0.]] stress = [ 7.17145017e-11 7.17145017e-11 -1.22311380e-10 -1.29984396e-44 -5.37666085e-45 -3.39795682e-28] energy per atom = -4.209758135868453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0