from ATK.KohnSham import *

# Restore old NetCDF results
gga_calculation = restoreSelfConsistentCalculation('si_gga_dzp.nc')

# Calculate eigenstates
eigenstates = calculateEigenstates(
    self_consistent_calculation = gga_calculation,
    quantum_numbers = ( (0,1), (0.375,0.375,0.75) )
)

# Store eigenstates in a VNL file
vnl_file=VNLFile("si.vnl")
for eigenstate in eigenstates:
    vnl_file.addToSample(eigenstate, "si_fcc")