[CP2K-user] [CP2K:14726] Re: GTH pseudopotential from CP2K to abinit format

[Dan_M]

Thanks a lot Matthias!
This seems quite helpful, but I don't have the .par files corresponding to 
the pseudos I want to convert. I only have the pseudos in CP2K format. Is 
it possible to back-engineer the pseudos from the CP2K to abinit format?
Best
Daniel

El lunes, 8 de febrero de 2021 a las 23:11:49 UTC+1, Matthias Krack 
escribió:

> Hi Daniel
>
>  
>
> The GTH PP psp.par files created by the legacy stand-alone GTH PP 
> generator code are converted to ABINIT, CP2K, and CPMD format using this 
> code:
>
>  
>
>
> https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/tools/gth_pp_convert.f90 
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
> Dan_M
> *Gesendet:* Montag, 8. Februar 2021 21:00
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:14726] Re: GTH pseudopotential from CP2K to abinit format
>
>  
>
> Dear Fabian,
>
> yes, but the question is that the PP's I want to translate from CP2K to 
> abinit are *not* any of those in the library, but instead some PPs that a 
> coworker created for a functional that is not there in that list. The thing 
> is then to know how to find those missing parameters that are present in 
> the abinit format but not in the CP2K one.
>
> I understand that the 'mmax'' parameter is always 2001 for all elements 
> and functionals, but I don't know how to compute the k parameter/s that are 
> present in the abinit files... (and the abinit documentation does not 
> clarify this).
>
> Thanks!
>
> D.
>
>  
>
> El lunes, 8 de febrero de 2021 a las 20:42:19 UTC+1, fa... at gmail.com 
> escribió:
>
> 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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