element(s): ['N'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2753', '1.6578954', '0.32853587'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 20:56:33 -12.933291 4.077180 BFGS: 1 20:56:33 -13.026487 9.633286 BFGS: 2 20:56:33 -13.655666 7.619963 BFGS: 3 20:56:34 -14.050029 6.835308 BFGS: 4 20:56:34 -14.394905 6.311844 BFGS: 5 20:56:34 -14.711590 5.904147 BFGS: 6 20:56:34 -15.007049 5.557779 BFGS: 7 20:56:34 -15.284492 5.247445 BFGS: 8 20:56:34 -15.545742 4.960583 BFGS: 9 20:56:34 -15.792018 4.690876 BFGS: 10 20:56:34 -16.024243 4.435510 BFGS: 11 20:56:34 -16.430354 12.687907 BFGS: 12 20:56:34 -19.107632 6.434098 BFGS: 13 20:56:34 -19.389439 4.744632 BFGS: 14 20:56:35 -19.221532 27.010462 BFGS: 15 20:56:35 -19.364190 4.471844 BFGS: 16 20:56:35 -19.513024 1.042832 BFGS: 17 20:56:35 -19.519901 0.121740 BFGS: 18 20:56:35 -19.520000 0.002783 BFGS: 19 20:56:35 -19.520000 0.000008 BFGS: 20 20:56:35 -19.520000 0.000000 Minimization converged after 20 steps. Maximum force component: 4.3463010968025623e-10 eV/Angstrom Maximum stress component: 6.431780345788507e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.31673237] [0.66666666 0.33333334 0.81673237] [0.66666666 0.33333334 0.68326763] [0.33333333 0.66666667 0.18326763]] cellpar = Cell([[4.563806795557733, 4.954198430536489e-18, 2.389904454990171e-35], [-2.2819033977788665, 3.9523726229170504, 4.7099220547349056e-36], [-9.960837402136468e-36, 3.704798088197201e-34, 8.241877443628736]]) forces = [[ 2.18343914e-42 -1.95370146e-44 -4.34630110e-10] [ 5.25278358e-46 3.76138070e-42 -4.34630110e-10] [-5.25278358e-46 -3.76138070e-42 4.34630110e-10] [-2.18343914e-42 1.95370146e-44 4.34630110e-10]] stress = [ 1.85319255e-42 1.85319255e-42 6.43178035e-12 -5.72278815e-44 4.97244812e-46 3.25562068e-58] energy per atom = -4.879999999999995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0