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 15:36:30 -12.933291 4.077180 BFGS: 1 15:36:30 -13.026487 9.633286 BFGS: 2 15:36:30 -13.655666 7.619963 BFGS: 3 15:36:30 -14.050029 6.835308 BFGS: 4 15:36:30 -14.394905 6.311844 BFGS: 5 15:36:30 -14.711590 5.904147 BFGS: 6 15:36:30 -15.007049 5.557779 BFGS: 7 15:36:30 -15.284492 5.247445 BFGS: 8 15:36:30 -15.545742 4.960583 BFGS: 9 15:36:30 -15.792018 4.690876 BFGS: 10 15:36:30 -16.024243 4.435510 BFGS: 11 15:36:30 -16.430354 12.687907 BFGS: 12 15:36:30 -19.107632 6.434098 BFGS: 13 15:36:30 -19.389439 4.744632 BFGS: 14 15:36:30 -19.221532 27.010462 BFGS: 15 15:36:30 -19.364190 4.471844 BFGS: 16 15:36:30 -19.513024 1.042832 BFGS: 17 15:36:30 -19.519901 0.121740 BFGS: 18 15:36:30 -19.520000 0.002783 BFGS: 19 15:36:30 -19.520000 0.000008 BFGS: 20 15:36:30 -19.520000 0.000000 Minimization converged after 20 steps. Maximum force component: 4.3463010968025644e-10 eV/Angstrom Maximum stress component: 6.4317803457885005e-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([[4.563806795557736, -2.2983820406696157e-17, 1.5776295297727893e-35], [-2.281903397778868, 3.9523726229170517, 2.228480860052131e-35], [4.444761236813373e-35, -2.4854404231149588e-34, 8.241877443628741]]) forces = [[-4.36817164e-42 -7.54872862e-42 -4.34630110e-10] [-2.34391627e-45 1.31068103e-44 -4.34630110e-10] [ 2.34391627e-45 -1.31068103e-44 4.34630110e-10] [ 4.36817164e-42 7.54872862e-42 4.34630110e-10]] stress = [ 1.23546170e-42 1.23546170e-42 6.43178035e-12 8.58854886e-44 -7.72399736e-46 -7.11181264e-58] energy per atom = -4.879999999999997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0