On Tue, Sep 22, 2020 at 9:30 AM Jakob Kraus < [email protected]> wrote:
> > judging from the matdyn.f90 source file, it seems possible to include > LO-TO splitting in the calculation of the phonon DOS. > > However, I have not figured out the correct way to enter the direction > of the q vector in the matdyn input file. > it is explained in the header of matdyn.f90, from line 128: ! If q = 0, the direction qhat (q=>0) for the non-analytic part ! is extracted from the sequence of q-points as follows: ! qhat = q(n) - q(n-1) or qhat = q(n) - q(n+1) ! depending on which one is available and nonzero. ! For low-symmetry crystals, specify twice q = 0 in the list ! if you want to have q = 0 results for two different directions Paolo Chttps:// gitlab.com/QEF/q-e/-/commit/52d65b3cdbcc578c5e637082f5b82375471a242f > > Could you provide with an example of a matdyn input file that > incorporates LO-TO splitting in the direction of, let's say, q=(1,0,0)? > > > Moreover, I've noticed that, even though I've set epsil = .false. for > the phonon calculation for a metal, the ph.x code seems to calculate a > (wrong) dielectric tensor if ldisp = .true. > > Does ldisp somehow override epsil in this case? > > > Thank you very much in advance for your time and effort. > > It is very much appreciated. > > > Best regards, > > > Jakob Kraus > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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