[Pw_forum] Pseudo Potential selection with different methods

[Nicola Marzari]

google, google, google.

anyhow, you can mix everything. even nc, uspp, and paw.

nicola


On 11/11/2017 16:20, Muthu V wrote:
> Dear QE Users,
> i like to use USPP for my system. but for some element i do not find 
> proper PP in QE web page.
> for example i want to study Mn effects in MoS2 layers for this my PP 
> selection is
>     Mo :   Mo.pbe-spn-rrkjus_psl.0.2.UPF
>      S   :   S.pbe-n-rrkjus_psl.0.1.UPF
>     Mn  :  Mn.pbe-sp-van.UPF
> ​although all are USPP, these are produced with different methods RRKJ 
> for Mn and S and ​Vanderbilt method for Mn
> so in QE such a combination of same Functional 
> exchange-correlation and different generating method is valid?
> irrespective of this particular system , it is possible to follow such 
> combination for other system also ( in case i do not find same methods 
> for all elements in system )?
> ​
> Just i want to be very sure about PP selection, your clarification will 
> help a lot
> 
> thank you ​
> ​-​
>    Muthu Vallinayagam
>    PhD-student
>    Helmholtz Zentrum Dresden Rossendorf  ​
> ​-
> ​
> 
> ​Note: similar, not exactly, discussion about ​PP type follows here
> http://qe-forge.org/pipermail/pw_forum/2014-February/103209.html
> 
> 
> 
> ‌
> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project