Data for the paper "Weyl nodes in CeRu4Sn6 studied by dynamical mean-field theory"

This repository contains code and data corresponding to the Publication:
"Weyl nodes in CeRu4Sn6 studied by dynamical mean-field theory"
by Jorūnas Dobilas, Martin Brass, Frank T. Ebel, Silke Paschen, Karsten Held
(preprint 2025 https://doi.org/10.48550/arXiv.2507.12944)

All data is licensed under Creative Commons Attribution Share Alike 4.0 International, all software is licensed under the MIT License.

Short description of each folder:

• The FPLO folder contains wannierized bands presented in the paper (+hamdata) and input file for DMFT calculations (WannierInput). The Orbital order is written in the Orbital.txt file.
• In the DMFT folder, Parameters.in is the DMFT input file with calculation parameters used in the paper. Only beta values are changed.
  • DMFT folder is split into two main folders, which correspond to different temperatures (same as in the paper).
  • DMFT converged data is in the *.hdf5 file.
• The Self energy folder contains the extracted self energy from DMFT in Matsubara frequencies iw.
• The Spectral function and self energy for correlated orbitals in real frequency w are in the MaxEnt data folder (Orbi is the Im(G) and OrbiSE is the self energy of the i-th orbital).
• Computed quasiparticle parameters are placed in the QP parameters folder. These include the Re(self energy) at w=0 (SelfEnergy.txt), calculated QP weights (Weights.txt), chemical potential from DMFT (mu.txt) and double counting energy correction (DC.txt)
• ComputedSpectra+other folder contains created data using post-processing script, like bandstructures, integrated spectral functions, k resolved spectral functions, etc.
• Scripts folder contains all code used + modified TightBindingToolbox packaged developed originally by Martin Brass. Using the Julia programming environment, install using command "include("TightBindingToolBoxModified/...")"

In create_w2dyn_input.jl file the path = "G:/CeRu4Sn6" refers to the path directory of the +hamdata file, and can be changed depending on the location to the +hamdata file.

Software requirements:

FPLO                    :    https://www.fplo.de/
w2dynamics        :     https://github.com/w2dynamics/w2dynamics
OmegaMaxEnt    :     https://github.com/amstremblay/OmegaMaxEnt

All raw DMFT outputs and processing scripts are included.
Running the analysis scripts in the Scripts/ folder will regenerate:

• quasiparticle band structures,
• spectral functions A(ω) and A(k,ω),
• Weyl node positions,
• Chern charges,

and other derived quantities appearing in the publication.