[CP2K-user] [CP2K:17720] Re: GTH pseudopotential from CP2K to abinit format

[Emiliano Isaías Alanis Manzano]

Dear all, I am interested in performing some calculations with the GTH PP 
but with Nwchem or Orca. Nevertheless, I do not know how to export the GTH 
PP into the Nwchem Format. I tried direct comparison, but I have not 
succeeded. Any help would be highly appreciated.

Best 
Emiliano

El martes, 9 de febrero de 2021 a las 6:52:13 UTC-6, Dan_M escribió:

> Oh I see, thanks a lot for the very detailed answer! Since I am not 
> interested in spin-orbit, the current info in the GTHs should suffice. 
> Thanks for clarifying everything!
> Best
> Daniel
>
>
> El martes, 9 de febrero de 2021 a las 12:35:58 UTC+1, Matthias Krack 
> escribió:
>
>> Hi Daniel
>>
>>  
>>
>> As described in Hartwigsen et al. 
>> <https://doi.org/10.1103/PhysRevB.58.3641>, the GTH PP consists of a 
>> local and a non-local part. The GTH parameters were optimized based on 
>> relativistic atomic all-electron wave functions. The non-local part is 
>> composed of a weighted average potential and a difference potential which 
>> describes the spin-orbit coupling (see eqs. 16-19). The h(i,j) and k(i,j) 
>> parameters refer to the average and the difference non-local potential, 
>> respectively. CPMD and CP2K do not support spin-orbit coupling with GTH 
>> PPs, i.e. the difference potential is neglected and thus the k(i,j) 
>> parameters are dropped, which results in a scalar relativistic description. 
>> I do not know, if ABINIT supports spin-orbit coupling for GTH PPs. At least 
>> the ABINIT GTH PP parameter sets would allow for that. You may ignore the 
>> k(I,j) parameters, e.g. try to set them zero, if you are not interested in 
>> spin-orbit coupling effects anyway. It is not possible to back-engineer the 
>> k(i,j) parameters from a scalar relativistic GTH PP parameter set.
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *
>> Dan_M
>> *Gesendet:* Dienstag, 9. Februar 2021 11:27
>> *An:* cp2k <cp... at googlegroups.com>
>> *Betreff:* Re: [CP2K:14728] Re: GTH pseudopotential from CP2K to abinit 
>> format
>>
>>  
>>
>> 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:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *
>> Dan_M
>> *Gesendet:* Montag, 8. Februar 2021 21:00
>> *An:* cp2k <cp... 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, fabia... 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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