Bilbao Crystallographic Server arrow Check Topological Mat. Help

Check Topological Mat.

Check Topological Mat.
Given a file that contain the eigenvalues at each maximal k-vec of a space group, the program gives the set of irreducible representations at each maximal k-vec (time-reversal is assumed). Then, using the compatibility relations and the set of Elementary Band Representations (EBRs), it checks whether the set of bands can be expressed as linear combinations of EBRs. This (self-explanatory) file shows the format of the file to be uploaded in the menu on the right:

File_Description

You can download examples of input files here:

Topological phase (NLC): Se4Ti1Zr1
Topological phase (SEBR): Fe1Ga2Se4
Enforced Semimetal (ES): Ba2Cl1Mn1O7Si2
Enforced Semimetal with degeneracy at Fermi level (ESFD): As2O9V3
Trivial insulator (LCEBR): Ba2O8Si2Ti1
You can generate the "trace.txt" file in your own computer using VASP and this program (fortran).

vasp2trace

Read the "README.pdf" file for help on the use of vasp2trace.

Alternatively, you can use the irvsp package.

If you are using "Check Topological Mat." and/or "vasp2trace" programs in the preparation of an article, please cite these references:

M.G. Vergniory, L. Elcoro, C. Felser, N. Regnault, B.A. Bernevig, Z. Wang "A complete catalogue of high-quality topological materials" Nature (2019) 566, 480-485. doi:10.1038/s41586-019-0954-4

Maia G. Vergniory, Benjamin J. Wieder, Luis Elcoro, Stuart S.P. Parkin, Claudia Felser, B. Andrei Bernevig, Nicolas Regnault "All Topological Bands of All Stoichiometric Materials" Science (2022) 376, 816. doi: 10.1126/science.abg9094

Link to the catalogue of topological materials,

www.topologicalquantumchemistry.com
www.topologicalquantumchemistry.fr
Upload your traces.txt file (see the help in the column on the left).



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