Re: [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 
:

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

[Lorenzo Bastonero]

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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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [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@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  on behalf of
> Lorenzo Bastonero 
> *Sent:* Tuesday, April 11, 2023 7:58 PM
> *To:* Quantum ESPRESSO users Forum 
> *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/
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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