[Pw_forum] Methods of analyzing chemical bonds

Paolo Giannozzi giannozz at democritos.it
Wed Jun 25 10:25:44 CEST 2008


Clark Lee wrote:

> Another question: I noticed that electron localization function 
> analysis was not implemented in previous versions of QE package. 

it is there since at least 2003. It doesn't work for ultrasoft
PP, though (more exactly: the contribution from the augmentation
part is missing). See INPUT_PP*

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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