1 #!/usr/bin/env python
   2 from Dacapo import Dacapo
   3 from ASE import Atom, ListOfAtoms
   4 import Numeric as num
   5 
   6 ########################################
   7 #This script produces the projected density of states
   8 ########################################
   9 filename='Fe_nonmag.nc'
  10 atoms=Dacapo.ReadAtoms(filename)
  11 ##############################
  12 #Set up the calculator
  13 ##############################
  14 calc = atoms.GetCalculator()
  15 
  16 
  17 dos = calc.GetLDOS(atoms=[1],angularchannels=["s"])
  18 data=num.array(dos.GetData())
  19 efermi=dos.GetEFermi()
  20 
  21 
  22 import Gnuplot as gp
  23 plot = gp.Gnuplot()
  24 plot.plot(gp.Data(data[:,0]-efermi,data[:,1], with='lines'))