[gpaw-users] [Fwd: [gpaw-svncheckins] [svn commit /var/www/svn/gpaw] r7804 - in trunk/gpaw: response xc]

[Jun Yan]

Dear all (concerned with dielectric function calculations):

     I have updated the dielectric function (DF) object (df.py) and the 
other relevant codes (chi.py, base.py and so on ) to enable automatic 
calculations with both RPA and ALDA kernel for optical absorption 
spectrum and EELS include and without local field corrections. The 
reason to output both RPA and ALDA results is that: the ALDA kernel 
depend quite sensitively on the planewave cutoff (parameter ecut). If 
one use too small cutoff for surface or 1D systems calculation, one 
might get qualitative wrong results ! In this sense, RPA results are 
more reliable. If you get with ALDA, for example, higher plasmon energy 
or lower macroscopic dielectric constant compared to RPA, please be 
careful and check the convergence with respect to ecut.

All the best,
Jun
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Subject: [gpaw-svncheckins] [svn commit /var/www/svn/gpaw] r7804 - in
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