[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20141124/49c54a7d/attachment.html>
More information about the gpaw-users
mailing list