Source code for ase2sprkkr.examples.A1_Fe_scf_simple.Fe

"""
Simple SCF calculation for bcc Fe.
"""


[docs] def main(): from ase.build import bulk from ase2sprkkr.sprkkr.calculator import SPRKKR # Create structure atoms = bulk('Fe') # choose sprkkr calculator calculator = SPRKKR(atoms=atoms,mpi=['mpirun','-np','4']) # perform scf calculations out=calculator.calculate() # out object includes results print(out.energy) print(len(out.iterations)) print(out.iterations[-1]['error']()) print(out.last_iteration['moment'])
# Just run the script only when directly called from command line if __name__ == "__main__": main()