[Pw_forum] Mixing PAW, US, and NC pseudopotentials

Nicola Marzari nicola.marzari at epfl.ch
Mon Jan 18 15:23:39 CET 2016

Yes, it is possible to use a mix. For the CP code I think there
is/was an odd rule of listing first the ultrasoft (???) but pwscf
should be ok.

Careful with the alcohol, of course.


On 18/01/2016 14:44, David Foster wrote:
> Dear Users and Developers,
>   In the last performed comparing DFT solid codes in the site "https://molmod.ugent.be/deltacodesdft", QE is the best pseudopotential code with "SSSP-Accuracy" which is a mixture of PAW, US, and NC pseudopotentials.
> My question is about this mixture process. Can we use them simultaneously in one simulation run? For example, in a calculation of Alcohol+TiO2 surface, Is it possible to choose US for carbon, PAW for Ti, and NC for O? (this is only an example).
> Regards
>   David Foster
>   Ph.D. Student of Chemistry
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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

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