[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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