Hi,
thanks for your message.
I’d like to add a more detailed explanation for those who are interested in the
details.
Indeed, our work https://arxiv.org/abs/1602.06402 cites and takes inspiration
on the paper you mention by Setyawan and Curtarolo (SC). The SC paper was the
first to introduce
Hi,
This research paper might also help, It contains high symettry path for all
systems.
link: https://arxiv.org/abs/1004.2974
Regards,
Ghdaiyali Mohammed Kader.
___
Pw_forum mailing list
Pw_forum@pwscf.org
t;> Best,
>> Chris
>>
>> Message: 6
>> Date: Thu, 03 Nov 2016 09:19:15 +0100
>> From: Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr>
>> Subject: Re: [Pw_forum] method to create high-symmetry k-paths?
>> To: PWSCF Forum <pw_forum@pwscf.org&
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.paula...@impmc.upmc.fr>
> Subje
+0100
From: Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr>
Subject: Re: [Pw_forum] method to create high-symmetry k-paths?
To: PWSCF Forum <pw_forum@pwscf.org>
Message-ID: <1726820.3nKUJ2z1xf@naquite>
Content-Type: text/plain; charset="UTF-8"
Hello Christoph,
what I usually
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
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
