[QE-users] High symmetry path and k points

[Nicola Marzari]

On 22/04/2020 13:10, Lorenzo Paulatto wrote:
>> 1). In any high symmetry, path let say Silicon Γ—X—U|K—Γ—L—W—X, what 
>> is the meaning of U|K,
> 
> Hello, there is no standard for giving list of k-path points, you should 
> ask to who gave you the string to be sure. My guess is that you have two 
> paths: Γ—X—U and K—Γ—L—W—X


Hi all,


for ref - an effort to standardize k-point paths according to 
crystallographic conventions has been made by Yoyo Hinuma and Giovanni 
Pizzi and Isao Tanaka - you can find the paper at the link below, and 
also a tool for Quantum ESPRESSO that gives you automatically the 
standard k-point path. This is for 3D systems.

				nicola


https://www.materialscloud.org/work/tools/seekpath

-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project