Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Meshmap fails to generate due to a bug in BZMeshes.jl #66

Open
iintSjds opened this issue Dec 13, 2022 · 2 comments
Open

Meshmap fails to generate due to a bug in BZMeshes.jl #66

iintSjds opened this issue Dec 13, 2022 · 2 comments
Assignees
Labels
bug Something isn't working

Comments

@iintSjds
Copy link
Member

iintSjds commented Dec 13, 2022

The following code reports errors:

# this file fails to run due to some bugs
# a test should be added when the bug is fixed

using BrillouinZoneMeshes
using Test

@testset "spglib" begin
    @testset "N=12" begin
        kgrid = [12, 12, 12]
        lattice = [[1.0 -1.0 1.0]; [1.0 1.0 -1.0]; [-1.0 1.0 1.0]]
        atoms = [1,]
        positions = [[0.0, 0.0, 0.0],]
        cell = Cells.Cell(; lattice=lattice, atoms=atoms, positions=positions)
        bzmesh = BZMeshes.Monkhorst_Pack(cell=cell, size=kgrid, shift=[false, false, false])
        meshmap = MeshMaps.MeshMap(bzmesh)
    end
    @testset "N=20" begin
        kgrid = [20, 20, 20]
        lattice = [[1.0 -1.0 1.0]; [1.0 1.0 -1.0]; [-1.0 1.0 1.0]]
        atoms = [1,]
        positions = [[0.0, 0.0, 0.0],]
        cell = Cells.Cell(; lattice=lattice, atoms=atoms, positions=positions)
        bzmesh = BZMeshes.Monkhorst_Pack(cell=cell, size=kgrid, shift=[false, false, false])
        meshmap = MeshMaps.MeshMap(bzmesh)
    end
end
@iintSjds iintSjds added the bug Something isn't working label Dec 13, 2022
@iintSjds
Copy link
Member Author

julia -t 4 example/sodium/dos.jl
ERROR: LoadError: The reducible k-point [-0.4166666666666667, 0.08333333333333333, 0.0] could not be generated from the irreducible kpoints. This points to a bug in spglib.

@iintSjds
Copy link
Member Author

Stacktrace:
[1] error(s::String)
@ Base ./error.jl:33
[2] MeshMap(mesh::UniformBZMesh{Float64, 3}, is_time_reversal::Bool, tol_symmetry::Float64)
@ BrillouinZoneMeshes.BZMeshes /media/iintsjds/File/Research/JuliaLibs/SpaceGrid.jl/src/BZMeshes.jl:282
[3] MeshMap(mesh::UniformBZMesh{Float64, 3})
@ BrillouinZoneMeshes.BZMeshes /media/iintsjds/File/Research/JuliaLibs/SpaceGrid.jl/src/BZMeshes.jl:188

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
Development

No branches or pull requests

2 participants