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

[Md. Jahid Hasan Sagor]

Hi Purinut,

Did you able to find dielectric function of the materials? If yes, is it at
temperature of 0K or room temperature?

Best
Md Jahid Hasan
University of Maine, USA

On Tue, Apr 11, 2023, 1:20 PM PURINUT SAE-FU <
purinut.saf at student.mahidol.ac.th> wrote:

> Dear Lorenzo
>
> Thank you very much for introducing the NCPP download link. After you
> mentioned looking in the TDDFT package,  from the mail archive, I found
> that the epsilon is printed in the output obtained by the turbo_eels.x
> code.  However, the paw pseudopotential cannot be used in the turbo_eels.x.
> By the way, I have got 2 methods to calculate the dielectric functions. I'm
> delightful.
>
> Best regards,
>
> PURINUT SAE-FU
> Ph.D. Student
> Department of Physics, Faculty of Science, Mahidol University, Thailand
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Lorenzo Bastonero <lbastone at uni-bremen.de>
> *Sent:* Tuesday, April 11, 2023 7:58 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] About the calculation of dielectric function by
> using QE package
>
> Dear Purinut,
>
> 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?
>
>
> 1.) Did you try looking here http://www.pseudo-dojo.org/ ? You should be
> able to find what you need.
> 2.) If it can be of any help, you can try looking if PAW is implemented in
> the TDDFT package and compute it from there.
>
> HTH,
> Lorenzo
>
> ********************************
> Lorenzo Bastonero
>
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
>
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
>
> http://www.hmi.uni-bremen.de/
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