element(s): ['In', 'N'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6823'] 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. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.6823, 0, 0], [0, 4.6823, 0], [0, 0, 4.6823]] ========================================= Step Time Energy fmax BFGS: 0 15:49:49 -21.293809 2.556468 BFGS: 1 15:49:49 -21.565853 2.406890 BFGS: 2 15:49:49 -21.909921 2.175335 BFGS: 3 15:49:49 -22.216782 1.910333 BFGS: 4 15:49:49 -22.481201 1.608933 BFGS: 5 15:49:49 -22.697484 1.267964 BFGS: 6 15:49:49 -22.859442 0.884025 BFGS: 7 15:49:49 -22.960360 0.453460 BFGS: 8 15:49:49 -22.992953 0.027656 BFGS: 9 15:49:49 -22.993066 0.001443 BFGS: 10 15:49:49 -22.993066 0.000004 BFGS: 11 15:49:49 -22.993066 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.6395498292448555e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'In', 'In', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.20966363e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.59228986e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.13977575e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 4.32048309e-34 5.00000000e-01]] cellpar = Cell([[4.457672679353974, 3.1265447329483083e-32, 5.0058172981483525e-34], [2.2468161862905403e-32, 4.457672679353974, 6.3882606494232864e-18], [-1.2660664219526493e-33, 6.38826064942329e-18, 4.457672679353974]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.63954983e-11 -5.63954983e-11 -5.63954983e-11 -1.90459605e-28 3.98795268e-36 2.06380544e-53] energy per atom = -2.8741332874236645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0