[gpaw-users] GW

[Ask Hjorth Larsen]

Hello

It's a syntax error, yes, so it does not have anything to do with GW.
Further, the line which contains the syntax error is not part of the
code which Vito pasted - note how the filenames of the txt lines
actually differ.

So Vito (are you on the mailing list?  If not, can someone forward
please?), check line number 45 and (as is the most probable problem)
add the missing comma to the line before.  But in general, please
attach full input as well as the text output.

Best regards
Ask

2014-11-24 16:10 GMT+01:00 Filip Anselm Rasmussen <fras at fysik.dtu.dk>:
> Hi Vito,
>
> As Falco says, there doesn't seem to be anything wrong with the GW input
> (remember to import the GW class: from gpaw.response.gw import GW), so the
> error is in the python syntax. Try just making the GW object as simple as
> possible, i.e. try to run the following code:
>
> from gpaw.response.gw import GW
> gw = GW(file='Si_groundstate.gpw')
>
> If this doesn't crash, add the rest of the code and try again.
>
> - Filip
>
>
>
> On 2014-11-24 14:15, Falco Hüser wrote:
>
> I cannot see what's wrong with this input.
> Which GPAW version are you using?
>
> On 11/24/2014 03:42 AM, Vito Versace wrote:
>
> 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 ?
>
> Bests
>
> Vito
>
>
>
>
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