[CPMD-list] Cesium LDA????

[Matthias Krack]

Hello,

a large collection of Goedecker pseudopotentials in CPMD and
CP2K format optimized for different xc functionals including
Cs-q1 and Cs-q9 for LDA can be found via the CP2K project page

 http://cp2k.berlios.de

The directory "pade" contains the Goedecker pseudopotentials
optimized for LDA. Let me know, if you have problems to access
the database.

Matthias


Dr. Matthias Krack
Research Group Parrinello
Department of Chemistry and Applied Biosciences
ETH Zurich
USI-Campus, via Giuseppe Buffi 13
CH-6904 Lugano

Phone: +41 (0)91 913 88 05 (direct)
       +41 (0)91 913 88 00 (secretary)
Fax:   +41 (0)91 913 88 17

E-Mail: krack at phys.chem.ethz.ch
URL:    http://www.phys.chem.ethz.ch

On Wed, 15 Jun 2005, Younes Ansari wrote:

> Dear cpmd list:
>    Would  you please send me the Cs_LDA pseudopotential file for the PP_LIB_NEW directory I don't know how to make it by geodecker. 
>   I have just copy it from the geodecker file to the PP_LIB_NEW directory and used it but I think there is a problem with it and I get a peak in 0.7 (A) in the g(r) output but for other elements it works correctly. 
> 
> 
> 		
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