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wxmwy / ShengBTE

This is a GPU optimized version of ShengBTE.
GNU General Public License v3.0
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Reg: epsilon value in CONTROL file of ShengBTE #3

Open Subha288 opened 1 week ago

Subha288 commented 1 week ago

I am new to ShengBTE and exploring this tool. Hope you can help me with the query described below.

In CONTROL file we need epsilon (epsilon (real, 3 x 3, Ε0, default=1): dielectric tensor of the system in the Cartesian basis ) In the OUTCAR file of VASP one is “Macroscopic static dielectric tensor (Including local field) “ , another is “ Macroscopic Static dielectric ( IONIC contribution)”.

Which one should we use for epsilon value in CONTROL file.

wxmwy commented 1 day ago

You can go to the official repository(https://bitbucket.org/sousaw/shengbte/src/master/), I just accelerated the calculation process of program hotspots and didn't understand the physical meaning.

Subha288 commented 1 day ago

Thanks for your response. I already looked at the official page. But details aren't sufficient there. Few of them need more clarification.