[Pw_forum] calculation of lifetime due to anharmonic 3rd order IFC

[ankit jain]

Hello Prasad,

I agree. I have gone through d3.x input file and mailing list and it looks
like it calculates 3rd order FCs using DFPT calculations and it needs one
of the three q-points involved to be the Gamma point.

Typically, DFPT force constants are expensive and therefore people use
finite-difference on DFT supercell forces to calculate the 3rd order FCs.
For phonon-phonon lifetime, I am not aware of any implementation in QE
code.

Thanks,
Ankit Jain



On Thu, Jun 19, 2014 at 7:06 AM, Prasad Matukumilli <
prasadchoudary at gmail.com> wrote:

> Dear Mr.Sridhar,
>
> D3.x gives 3rd order IFCs, after that to arrive at lifetimes, is there any
> script or tool for that part?
> I know this issue has been posted repeatedly in this forum but I am unable
> to find any answer.
>
> Best regards,
> **********************************
> Prasad Matukumilli
> Research Scholar,
> Advanced Technology Development Centre,
> Indian Institute of Technology (IIT)
> Kharagpur - 721302, India
> **********************************
>
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