[Pw_forum] Zr, Y and Lu NC pseudo

[Paolo Giannozzi]

On Jan 25, 2007, at 9:24 , jeremie wrote:
> I am intensively trying to build (or convert) pseudo potentials of  
> Zr, Y and Lu to make phonon calculations. Unfortunately, all the  
> PP’s I got, gave weird band structures, very far from what I got  
> with US PPS.

if you have good US PP's, you can use them for phonon calculations.
It is slightly trickier than with norm-conserving PP's (in particular  
you
need very small convergence thresholds) but it should work

> As anybody these PPS files or a reliable way to check if a PP is ok  
> or not before trying it in a very long calculation?

see atomic_doc/pseudo-gen.tex. Basically, you can make checks
in atoms (with the atomic code used to generate them) for different
atomic configurations, or in simple crystals or molecules

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy