[Pw_forum] Inconsistent pp.x and projwfc.x results?

Paolo Giannozzi giannozz at nest.sns.it
Tue Mar 27 15:21:53 CEST 2007

On Mar 23, 2007, at 19:14 , Conor Hogan wrote:

> Basically the character of the states produced by projwfc.x (atomic
> projection) and pp.x (plotting the state directly) differ in the  
> case I'm
> studying

one thing to try is to re-do the calculation using k=(0,0,0)
instead of 'Gamma tricks'. It should work in both cases,
but who knows. If this is the problem, it should show up
even in much smaller calculations

Paolo Giannozzi, Democritos and University of Udine, Italy

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