GTH-BLYP pseudopotential for Sn?

[Hua Tian]

Dear CP2K developers,

  In the GTH_POTENTIALS file, some elements such as Sn (as well as Nb, Hf, etc) do not have GTH-BLYP pseudopotentials. I was wondering if there was something wrong when you generated the GTH-BLYP pseudopotentials for these elements?

Sincerely,

Tian Hua

[Krack Matthias (PSI)]

Hi Tian

 

I don’t think there is anything special about these PPs, but nobody has yet bothered to create them.

 

Matthias

 

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[Fangyong Yan]

Building a GTH pseudopotential is nontrivial, because I think Matthias, Hutter and CP2K developers have to use relativistic quantum chemistry to do the fitting. 

By the way, Matthias, thank you so much for your help in the OLYP pseudopotential.

Best,

Fangyong

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