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

[Christoph Wolf]

Dear Lorenzo!

Thank you for your reply! Your work-flow is exactly like mine. I know this
works quite well but I find the copy-pasting-editing from the bands output a
bit tedious (yet I am too lazy to make a script...). 

Today I found however that the package "PlotPhon" contains a neat script
written by E.I. Isaev of Linkoping University, Sweden with a quite nice
generator for k-point paths for a few bravais lattices! It produces a file
ph.grid that contains exactly what I want.

I will try and see how far it gets me!

Best,
Chris

Message: 6
Date: Thu, 03 Nov 2016 09:19:15 +0100
From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Subject: Re: [Pw_forum] method to create high-symmetry k-paths?
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1726820.3nKUJ2z1xf at naquite>
Content-Type: text/plain; charset="UTF-8"

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(??????) 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 & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05



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