element(s): ['In', 'N'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5621', '1.6200837', '0.99844112', '0.37655888'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['In', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.49844112] [0.33333333 0.66666667 0.87655888]] spacegroup = 186 cell = [[3.5621, 0, 0], [-1.78105, 3.0848690908205, 0], [0, 0, 5.7709]] ========================================= Step Time Energy fmax BFGS: 0 12:03:01 -14.084662 0.619265 BFGS: 1 12:03:01 -14.100116 0.504478 BFGS: 2 12:03:01 -14.116447 0.226512 BFGS: 3 12:03:01 -14.119307 0.090285 BFGS: 4 12:03:01 -14.119482 0.053893 BFGS: 5 12:03:01 -14.119549 0.036220 BFGS: 6 12:03:01 -14.119722 0.050490 BFGS: 7 12:03:01 -14.119888 0.049744 BFGS: 8 12:03:01 -14.119985 0.022968 BFGS: 9 12:03:01 -14.119999 0.004835 BFGS: 10 12:03:01 -14.120000 0.000427 BFGS: 11 12:03:01 -14.120000 0.000027 BFGS: 12 12:03:01 -14.120000 0.000002 BFGS: 13 12:03:01 -14.120000 0.000000 BFGS: 14 12:03:01 -14.120000 0.000000 Minimization converged after 14 steps. Maximum force component: 5.588025597802472e-10 eV/Angstrom Maximum stress component: 3.4514503533001997e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['In', 'In', 'N', 'N'] basis = [[3.33333330e-01 6.66666670e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 4.88498131e-15] [3.33333330e-01 6.66666670e-01 8.75000000e-01] [6.66666663e-01 3.33333337e-01 3.75000000e-01]] cellpar = Cell([[3.5213864789219, -6.505813817626265e-19, 5.852056500801118e-38], [-1.76069323946095, 3.049610147289401, 2.0731870125677327e-37], [-1.1261115058273855e-35, 4.253038221734452e-36, 5.750400040257026]]) forces = [[-1.15745172e-30 4.00953037e-31 -5.58802560e-10] [ 2.31490344e-31 -4.00953037e-31 -5.58802560e-10] [-1.15745172e-30 4.00953037e-31 5.58802560e-10] [ 1.15745172e-30 -4.00953037e-31 5.58802560e-10]] stress = [ 9.44833906e-12 9.44833906e-12 -3.45145035e-11 -1.87433325e-33 -4.83193507e-46 -2.49568346e-27] energy per atom = -3.530000000131961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0