[QE-users] About the calculation of dielectric function by using QE package

[Simon Imanuel Rombauer]

Hello,

as for the NCPP there are numerous PP for different elements, for instance, I often use the ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential) by D. R. Hamann (Phys. Rev. B 88, 085117 (2013)) which can be found on http://quantum-simulation.org/potentials/sg15_oncv/.

Best, 
Simon

Am Dienstag, April 11, 2023 14:39 CEST, schrieb PURINUT SAE-FU <purinut.saf at student.mahidol.ac.th>:

> Hello
> 
> I'm trying to calculate the dielectric functions of the materials. By searching on the internet, the dielectric functions can be calculated by using the epsilon.x code in the QE package. However, I found that there is a limitation that requires only norm-conserving pseudopotential (NCPP). I look into the pseudopotential library on these 2 websites,
> 
> 1) http://pseudopotentials.quantum-espresso.org/legacy_tables
> 
> 2) https://www.materialscloud.org/discover/sssp/table/efficiency
> 
> but I cannot find the NCPP files. I would like to ask 1) Where can I get the NCPP files? 2) Is there a way to calculate the dielectric function of the material that applied PAW pseudopotential?
> 
> Best regards,
> 
> PURINUT SAE-FU
> Ph.D. Student
> Department of Physics, Faculty of Science, Mahidol University, Thailand
>