[Pw_forum] Zr, Y and Lu NC pseudo

[jeremie]

Dear all

 

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.

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?

Thanks for your help.

 

Jérémie

 

Jeremie Teyssier

DPMC

24 quai Ernest Ensermet

CH-1211 Geneve 4

SUISSE

tel: (41) 22 379 65 78

fax: (41) 22 379 68 69

web:  <http://optics.unige.ch/jeremie/home_jeremie.html>
http://optics.unige.ch/jeremie/home_jeremie.html

 

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