How to get pseudo potential for pseudo hydrogen in cp2k

Rizwan Nabi rizwan... at gmail.com
Mon Feb 22 06:43:09 CET 2016


Hi Kalpana Jain 

First of all, greetings to You. 
For using pseudopotential in CP2K, you need to go to input reference manual 
and google out the pasted link below to go to the pseudopotential.

https://manual.cp2k.org/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_POTENTIAL_FILE_NAME
https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/POTENTIAL.html#POTENTIAL_FILE_NAME

Regards

Rizwan

On Sunday, February 21, 2016 at 7:51:15 PM UTC+5:30, 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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