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 > ********************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140619/6da58220/attachment.html
