[gpaw-users] serial version of df calculation

[Thomas Olsen]

Hi

In principle it should be possible, but you may run into memory 
problems. The raise that breaks your script checks if the required 
memory exceeds some value typical of a single cpu. You could try to 
comment out the raise ValueError (line 578 in chi.py) and see if it can run.

/Thomas

On 10/15/2013 07:20 AM, ??? wrote:
> Hi everyone,
> I encountered a problem when I do the dielectronic function calculation.
> When ecut is beyond some value,ecut = 200 with single layer graphene 
>  for example , there's a error message:
> --------------------------------------------------
> Traceback (most recent call last):
>   File "EELS.py", line 23, in <module>
>     df.get_EELS_spectrum(filename='graphene_EELS_%d' %(i)) # Use 
> different filenames for different q
>   File 
> "/home/z955018/Ultimatum/ALLINSTALLATIONS/gpaw-0.9.1.10596/lib/python/gpaw/response/df.py", 
> line 421, in get_EELS_spectrum
>     df1, df2 = self.get_dielectric_function(xc='RPA')
>   File 
> "/home/z955018/Ultimatum/ALLINSTALLATIONS/gpaw-0.9.1.10596/lib/python/gpaw/response/df.py", 
> line 197, in get_dielectric_function
>     dm_wGG = self.get_dielectric_matrix(xc=xc, dir=dir)
>   File 
> "/home/z955018/Ultimatum/ALLINSTALLATIONS/gpaw-0.9.1.10596/lib/python/gpaw/response/df.py", 
> line 58, in get_dielectric_matrix
>     self.initialize()
>   File 
> "/home/z955018/Ultimatum/ALLINSTALLATIONS/gpaw-0.9.1.10596/lib/python/gpaw/response/chi.py", 
> line 125, in initialize
>     self.parallel_init()
>   File 
> "/home/z955018/Ultimatum/ALLINSTALLATIONS/gpaw-0.9.1.10596/lib/python/gpaw/response/chi.py", 
> line 578, in parallel_init
>     raise ValueError('Number of cpus are not enough ! ')
> ValueError: Number of cpus are not enough !
> GPAW CLEANUP for serial binary: <type 'exceptions.ValueError'> 
> occured. Calling sys.exit()
> -------------------------------------------------
>
> Is there any possible way to calculate EELS beyond the ecut limit with 
> serial version?
>
> chi-hsuan

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