How to get pseudo potential for pseudo hydrogen in cp2k
MattWa... at gmail.com
Mon Feb 22 11:10:30 CET 2016
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
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.
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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