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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> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>
--
----------------------------------------------------------------------
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
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