[CPMD-list] Is there any adapted BLYP-USPP for silicon?

osirixu-cpmd at yahoo.com.cn osirixu-cpmd at yahoo.com.cn
Sat May 27 17:57:08 CEST 2006


Dear cpmders,

    Is there any adapted 'ultra-soft'
BLYP-PSEUDOPOTENTIAL for silicon? 
I just found a silicon USPP using PBE as DFT
(Si_VDB_PBE_NLCC.psp) in 
your homepage yet.
 
    Btw, is it a good idea to firstly use a USPP to
equilibrate the 
system, (e.g. doing geometry optimization and
CLASSICAL MD), and then 
re-optimize it using a corresponding norm-conserving
pseudopotential?
    
    Best Wishes!
    
       Rex
    May 27, 2006


		
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