[CPMD-list] about the Lanczos method

[Jan-Willem Handgraaf]

On Monday 26 August 2002 11:51, Bako Imre wrote:
> This two results somehow very strange. Can you explain me why I see so
> large difference between the two results.

Have you tried the Gauss-Hermit option instead of Kleinman-Bylander for the 
nonlocal part of the PP? I remember I had also problems with Ru, Ir or Pt if 
I used Kleinman-Bylander. Note: the systems I studied were homogeneous 
catalysts, hence rather different from yours, but perhaps this could help you 
further.

Jan-Willem Handgraaf


-- 
Jan-Willem Handgraaf
Department of Chemical Engineering
University of Amsterdam
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