[gpaw-users] GW

[Filip Anselm Rasmussen]

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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>
>
>
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