[Pw_forum] Pseudopotentials for TPSS

[Yosuke Kanai]

Hi Sergey

I am not sure about this particular PP, but I have an old version of PP 
generation code
(by Paolo G.), in which Xiaofei Wang implemented TPSS in it.

He (Xiaofei) is no longer in the field, but I have this code and can 
send it to you if you like.

Yosuke


Sergey Maximoff wrote:
> Folks:
>
> The distribution version of QE 3.1.1 includes norm-conserving TPSS   
> pseudopotentials  for a couple of atoms. The header of the UPF file  
> for H says:
>
> "Generated using ld1 code (maybe, or maybe not)
> Author: unknown    Generation date: as well "
>
> Looking at the supplied with QE 3.1.1 pseudopotential code reveals  
> statement
>
> if (dft_is_meta()) call errore('setyp','meta-GGA not implemented  
> yet', 1)
>
> that implies that running ld1.x, at least  in the given form, cannot  
> produce TPSS pseudopotentials.
>
> I am therefore asking three questions .
>
> a) what "(maybe, or maybe not) " code in the header above is?
>
> b) Does this "(maybe, or maybe not)" belong to the public domain?
>
> c) If the answer to the latter question is 'yes', how can  I acquire  
> this "(maybe, or maybe not) "?
>
>
> Regards,
>
> Sergey
>
>   
>   
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-- 
--------------------------------

Yosuke Kanai, Ph.D.

Berkeley Nanosciences and Nanoengineering Institute 
University of California, Berkeley

Email : ykanai at berkeley.edu
Phone : (510)-643-1157