[QE-users] About the ONCVPSP pseudopotential suitable for Quantum ESPRESSO.

[pboulet]

Dear Hongyi Zhao,

Further in the readme of the repository it is written:
In this repository, I extract the input data from ABINIT and Sg15 database to regenerate ONCVPSP in Quantum Espresso compatible UPF format. All ONCVPSP contains PSWFC section, so they should be compatible with all calculatons. Scalar relativistic and fully relativistic PP are both generated. If you're doing a spin-orbit calculatons, you should use fully relativistic ones.

So these potentials are very suitable for QE.

Pay attention that if  you use the command ‘wget’ (or curl) to download the PSP files you may get the html page containing the data, which is detected as a wrong format by QE during the run. At least this is what I experienced.

Best regards,
Pascal Boulet
—
Professor in computational materials - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>








> Le 28 avr. 2020 à 09:50, Paolo Giannozzi <p.giannozzi at gmail.com> a écrit :
> 
> On Tue, Apr 28, 2020 at 4:44 AM Hongyi Zhao <hongyi.zhao at gmail.com <mailto:hongyi.zhao at gmail.com>> wrote:
> 
> Based on the above description, the sg15_oncv supplied here
> http://www.quantum-simulation.org/potentials/sg15_oncv/ <http://www.quantum-simulation.org/potentials/sg15_oncv/>, has not the
> out-of-the-box feature for Quantum ESPRESSO.
> 
> On the other hand, the https://github.com/pipidog/ONCVPSP <https://github.com/pipidog/ONCVPSP> itself was
> recently  updated 2017, so it maybe outdated.
> 
> If you go into the sg15/ subdirectory of the above link, there are *.upf files that look perfectly fine to me
> 
> Paolo
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
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