[gpaw-users] GW

Vito Versace vitoversace at yahoo.com
Mon Nov 24 03:42:19 CET 2014


Dear all, 
I have an input like this below and i would like to have the gw quasi particle energies in an output for including into a later BSE calculation, but unfortunately i face a syntax error :gw = GW(
        file='Si_groundstate.gpw',
        nbands=100,                # number of bands for calculation of self-energy
        bands=np.array([2,3,4,5]), # here: two highest valence and two lowest conduction bands
        kpoints=None,              # by default: all points in irreducible Brillouin zone
        ecut=50.,                  # plane wave cutoff for self-energy
        ppa=True,                  # use Plasmon Pole Approximation
        txt='Si-3k_GW.out'
       )
gw.get_exact_exchange()
gw.get_QP_spectrum()-------------------------------------------File "gw_method.py", line 45
    txt='Si_GW.out',
      ^
SyntaxError: invalid syntax
-------------------------------------------So what would be the correct syntax in GW run for obtaining a GW output ?BestsVito 

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