#!/usr/bin/python
from Dacapo import Dacapo
from ASE.Utilities.DOS import DOS

myfile="al.nc"
atoms=Dacapo.ReadAtoms(myfile)

# Read in the atom and restart the calculator:
atoms = Dacapo.ReadAtoms(myfile)
calc=atoms.GetCalculator()
E_f=calc.GetFermiLevel()
N=calc.GetValenceElectrons()

# Create a DOS object and extract data:
dos = DOS(atoms, width=0.4)
e = dos.GetEnergies()
dos0 = dos.GetDOS(0)
if dos.nspins == 2:
    # Spin polarized calculation:
    dos1 = dos.GetDOS(1)

f=file('dos.dat', 'w')
for i in range(len(e)):
  if e[i] < -e[0]:
   if dos.nspins == 1:
    print >> f, e[i], dos0[i]
   else:
    print >> f, e[i], dos0[i], dos1[i]

# xmgrace -nxy dos.dat