[CPMD-list] Who has a MT pp file for sodium with BLYP

[Axel Kohlmeyer]

On Fri, 28 Sep 2007, liu liuxiandong wrote:

LX> Dear CPMDers,

LX>   I want to use the MT normconserving pp of sodium with the BLYP functional.
LX> I find the Na_SEMI_BLYP and Na_GO_BLYP files in the the pplib directory of
LX> the downloaded CPMD package. I wonder whether it is appropriate to use the
LX> two pps together with other pp with MT plus BLYP, such as O_MT_BLYP and
LX> H_MT_BLYP.

yes. you can. whether those potentials are appropriate for the system
you want to do, depends on your system and the level of accuracy you
are interested in. sodium is not an easy to handle element, specifically
if you want to look at Na+ ions. in that case you will most likely need
the Na_SEMI_BLYP, which is a semi-core potential and a rather high plane
wave cutoff due to the hardness of the potential.

in principle, you should be mix and match all kinds of pseudopotentials,
but some functionality in CPMD is not implemented for all types, so you
only get the common denominator...

hope this helps,
   axel.

LX> 
LX> Thanks for your consideration.
LX> 
LX> 
LX> 
LX> 
LX> Best,
LX> 
LX> Xiandong Liu
LX> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.