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/w2dynamicsOmegaMaxEnt    :     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.