"""
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()