[Pw_forum] Zr, Y and Lu NC pseudo
Paolo Giannozzi
giannozz at nest.sns.it
Fri Jan 26 13:51:50 CET 2007
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
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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