How to get pseudo potential for pseudo hydrogen in cp2k

Matt W MattWa... at gmail.com
Mon Feb 22 11:10:30 CET 2016


Hi,

there are no provided pseudos for this purpose...but you can alter the 
charge on the pseudo atoms.

You can change the core charge using the keyword CORE_CORRECTION in the 
KIND section for your atoms.

So use 'CORE_CORRECTION -0.5' to get H.5 and 'CORE_CORRECTION 0.5' to get 
H1.5. You need to call them different names too, like H1 and H2 or 
something.

If you are lucky the states will be away from the band edges and you 
probably don't need to bother further than this. The basis sets can be used 
unchanged in all likelihood. If you get states in a bad region you'd have 
to reoptimize the pseudos, which is a different business.

HTH,

Matt



On Sunday, February 21, 2016 at 2:21:15 PM UTC, Kalpna Jain wrote:
>
> I have to optimize a CdTe quantum dot passivated with pseudo hydrogen in 
> cp2k. How to get pseudo potential for the two different types of hydrogens 
> in cp2k. For example, in vasp there are already available pseudo potentials 
> like H.5 and H1.5. Where can we find them for cp2k. Do we need different 
> basis sets also. Kindly help.
>
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