[gpaw-users] serial version of df calculation

[謝其軒]

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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