element(s): ['In', 'N'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0358'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[5.0358, 0, 0], [0, 5.0358, 0], [0, 0, 5.0358]] ========================================= Step Time Energy fmax BFGS: 0 16:28:00 -28.141976 0.716187 BFGS: 1 16:28:00 -28.162791 0.639837 BFGS: 2 16:28:01 -28.229526 0.243401 BFGS: 3 16:28:01 -28.239932 0.020046 BFGS: 4 16:28:01 -28.240000 0.000556 BFGS: 5 16:28:01 -28.240000 0.000001 BFGS: 6 16:28:01 -28.240000 0.000000 Minimization converged after 6 steps. Maximum force component: 2.9463910536142017e-30 eV/Angstrom Maximum stress component: 4.702037199111432e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'In', 'In', 'N', 'N', 'N', 'N'] basis = [[2.43519516e-40 1.28395330e-34 1.71765330e-50] [1.28433401e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.20854219e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.28105472e-34] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.979992516828171, -1.2377362189956213e-33, -6.657687428602351e-35], [1.4308498213252438e-33, 4.979992516828171, -9.307465890624715e-20], [-3.4956165936383867e-34, -9.307465890624656e-20, 4.979992516828171]]) forces = [[-4.09220980e-32 -4.09220980e-32 -6.13831470e-32] [-4.09220980e-32 -4.09220980e-32 4.09220980e-32] [-4.09220980e-32 -8.18441959e-32 -4.09220980e-32] [-8.18441959e-32 -4.09220980e-32 -4.09220980e-32] [ 8.59364057e-31 -2.04610490e-30 -2.94639105e-30] [ 5.52448323e-31 -3.93875193e-31 -1.73407390e-30] [ 1.51923289e-30 -2.08702700e-30 9.41208253e-31] [ 1.06397455e-30 -2.04610490e-32 1.55503972e-30]] stress = [-4.70203720e-12 -4.70203720e-12 -4.70203720e-12 -1.00212625e-28 1.53798609e-61 -7.15131368e-62] energy per atom = -3.530000000131963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0