[CPMD-list] [help] Pseudopotential for Ni

[Axel Kohlmeyer]

On Thu, 8 Dec 2005, Yang Zhenyu wrote:

YZ>  Dear CPMD users:
YZ> 
YZ> 	 Would you please recommend a working pseudo for Ni.
YZ>    And I need that it is impossible in FEMD/k points. 

do you mean, that you _want_ it to be _in_compatible with FEMD??
please rephrase.

YZ>    Considering the capability of my computer, more smaller
YZ>    cutoff needed, more better!

for a smaller cutoff, you need ultra-soft pseudopotentials.
which, are usually better suited for d-metals anyway. 
unfortunately, CPMD does not support k-points with ultra-soft
pseudopotentials. so you have two options: try to get access
on a larger/faster computer (or cluster), or try a code that
does supports ultra-soft pps with k-points (there are several).

axel


YZ> 
YZ>  				
YZ> 
YZ> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡
YZ> ¡¡Best Regards
YZ> 
YZ> ¡¡Yang Zhenyu				
YZ>   State Key Laboratory of Nonlinear Mechanics (LNM)
YZ>   Institute of Mechanics, Chinese Academy of Sciences
YZ>   No.15 Beisihuanxi Road
YZ>   Beijing 100080, P. R. China
YZ>   FAX: 010-62579511
YZ> ¡¡yangzy at lnm.imech.ac.cn
YZ> ¡¡2005-12-08
YZ> 
YZ> 
YZ> _______________________________________________
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YZ> CPMD-list at cpmd.org
YZ> http://cpmd.org/mailman/listinfo/cpmd-list
YZ> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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