#!/usr/bin/env python
from Dacapo import Dacapo
from ASE import Atom, ListOfAtoms
import Numeric as num

########################################
#This script produces the projected density of states
########################################
filename='Fe_nonmag.nc'
atoms=Dacapo.ReadAtoms(filename)
##############################
#Set up the calculator
##############################
calc = atoms.GetCalculator()


dos = calc.GetLDOS(atoms=[1],angularchannels=["s"])
data=num.array(dos.GetData())
efermi=dos.GetEFermi()


import Gnuplot as gp
plot = gp.Gnuplot()
plot.plot(gp.Data(data[:,0]-efermi,data[:,1], with='lines'))