[CP2K-user] GTH pseudopotential from CP2K to abinit format

[fa...@gmail.com]

Dear Daniel,

You can download the pseudo potentials in the Abinit format (among others) 
here: https://www.cp2k.org/static/potentials/

Cheers,
Fabian

On Monday, 8 February 2021 at 19:05:04 UTC+1 Dan_M wrote:

> Dear all,
>
> I am interested in performing some calculations with Abinit employing the 
> same GTH pseudopotentials I am using now in CP2K. These GTH pseudos are 
> different from those provided with CP2K and thus I have not the option of 
> downloading them from the 'GTH pseudos' library where these are in 
> different formats. I naively assumed I could simply compare both formats 
> and then rewrite my GTH's to Abinit format,  but when comparing the same 
> pseudo of the library in both formats, I see that the Abinit one contains a 
> couple of parameters that are not present in the CP2K format, e.g. for O it 
> would be:
>
> O GTH-PBE-q6 
> 2 4 
> 0.24455430 2 -16.66721480 2.48731132 
> 2 
> 0.22095592 1 18.33745811 
> 0.21133247 0
>
> in CP2K format versus 
>
> Goedecker pseudopotential for O 
> 8 6 070301 zatom,zion,pspdat 
> 10 11 1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well 
> 0.24455430 2 -16.66721480 2.48731132 rloc nloc c1 c2 
> 2 nnonloc 
> 0.22095592 1 18.33745811 rs ns hs11 
> 0.21133247 1 0.00000000 rp np hp11 
>              0.00755927 kp11
>
> for Abinit. So, in this case the Abinit pseudo contains a parameter 'mmax' 
> in the second line and another parameter 'kp11' in the last line, which are 
> not present in the CP2K one. Can these be straightforwardly derived from 
> any GTH pseudo in CP2K format to write directly the Abinit one? 
>
> Thanks in advance, 
> Daniel
>
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