[Pw_forum] method to create high-symmetry k-paths?

[Lorenzo Paulatto]

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


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Dr. Lorenzo Paulatto 
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