Non-linear core correction with HGH Pseudos

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rk86
Posts: 1
Joined: Tue Jan 19, 2016 4:28 pm

Non-linear core correction with HGH Pseudos

Post by rk86 » Tue Jan 19, 2016 4:36 pm

Dear Abinit Community,

I came across a set of new NLCC pseudos (http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials), which are seemingly compatible with BigDFT.

Can they also be used with ABINIT? Naively choosing such a pseudo in the input leads to the following error:
The pseudopotential code (pspcod) read from file is 12
This value is not allowed (should be between 1 and 10).
Action : use a correct pseudopotential file.


Is it possible to change the pspcod to something that ABINIT will recognize or otherwise modify the options to get these pseudos to work?

Failing that, can anyone tell me where to get these PPs in the UPF format (as the website claims, but doesn't provide a link)?

Thanks a lot,
Ralph

University of Zurich
Hutter Group

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