[Pw_forum] PP Generation/Conversion for Si

[Paolo Giannozzi]

On Wednesday 01 October 2003 15:03, Danilo Neuber wrote:

> I have tried to create a Si pseudopotential with Paolo Giannozzi's
> programs ld1/trou (accepting the suggested cutoff radii) and 
> converted it using ps2cp and cpmd2upf 

actually you can use the pseudopotential file produced by "trou" 
with no further conversion. If you want to convert it to upf format
(which I recommand),  use "ncpp2upf". Converting twice as you 
did should also work, though, but the probability of making a
mistake increases at each conversion ... 

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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