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

PURINUT SAE-FU purinut.saf at student.mahidol.ac.th
Tue Apr 11 14:39:41 CEST 2023


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

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