Stuck on an issue?

Lightrun Answers was designed to reduce the constant googling that comes with debugging 3rd party libraries. It collects links to all the places you might be looking at while hunting down a tough bug.

And, if you’re still stuck at the end, we’re happy to hop on a call to see how we can help out.

Reorder honeycomb lattice vectors?

See original GitHub issue

I used sisl.geom.graphene to write a simple POSCAR file of graphene. However, VASP complains about this POSCAR (and quits!) because the lattice vectors do not form a right-handed system:

ERROR: the triple product of the basis vectors 
 is negative exchange two basis vectors

Therefore, what do you think about permanently interchanging the first two lattice vectors of honeycomb in sisl? Perhaps other codes will also make this complaint?

Issue Analytics

State:
Created a year ago
Comments:7 (7 by maintainers)

Top GitHub Comments

1reaction

zerothicommented, Sep 24, 2022

I think it is there now, sorry for not testing this more on my end… I am still very briefly on the computer… 😦

0reactions

tfrederiksencommented, Sep 24, 2022

Looks good to me.

Top Results From Across the Web

(a) The honeycomb lattice with the primitive lattice vectors ...

(a) The honeycomb lattice with the primitive lattice vectors τ1 = (3/2, √ 3/2) and τ2 = (3/2, − √ 3/2). Each unit...

Inducing topological order in a honeycomb lattice

Abstract: We explore the possibility of inducing a topological insulator phase in a honeycomb lattice lacking spin-orbit interaction using a metallic (or ...

Solid state physics | Lecture 2: the Honeycomb - YouTube

This new points are given as a basis set on n vectors. Then it was shown how the Honeycomb lattice is describe by...

Tutorial 1 - Graphene

Graphene is a material made of a single atomic layer. This two dimensional system is made of Carbon atoms, arranged in a honeycomb...

Honeycomb — TeNPy 0.5.0.dev67+ebf8548 documentation

Honeycomb.ordering (order). Provide possible orderings of the N lattice sites. Honeycomb.plot_basis (ax, **kwargs). Plot arrows indicating the basis vectors ...