Hello Christoph, what I usually do is I pick the high symmetry points from a paper, or the Bilbao crystallographic server, or xcrysden and then I use the method "tpiba_b" or "crystal_b" to generate the paths (or q_in_band_form=.true. in matdyn.x, when doing phonons). See the K_POINTS section of INPUT_PW.html for more details on the syntax, it is quite easy.
hth On Thursday, November 3, 2016 1:01:05 AM CET Christoph Wolf(신소재공학과) wrote: > Dear all! > > Sometimes I have to plot the phonon dispersion along a certain k-path > (G->X->R…). > Usually I pick the k-path in xcrysden, then run a band structure calculation > with crystal_b, pick the k-path from the out-file and insert it into my > matdyn in file. But that procedure, despite working well, is just > cumbersome and I was wondering if there is a more direct way to generate > the k-path (without coding my own, which I did for cubic but I am worried > about other symmetries, weights, …). > Obviously the routine is embedded in QE because it never failed to generate > a k-path during the band-structure calculation but I was not capable to > access it directly! > Thank you for your help in advance! > > Yours, > Chris > > Christoph Wolf > Postech University, Pohang, South Korea > Dep. Of Materials Science and Engineering > > > > [http://home.postech.ac.kr/wp-content/themes/postech/images/mail_logo_postec > h30.png] 30POSTECH -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum