This repository contains a collection of the calculation data that supports the paper "One Dimensional Edge Localized YSR States in CrCl~3~ on NbSe~2~".

The data is supplemented with the notebooks/scripts that were used to postprocess the data.

This README explains the content of the repository and gives instructions for how to use the notebooks/scripts.

Overview of repository content

The repository contains the following files,

  • SIESTA-NbSe2-CrCl3.aiida: AiiDA export of the data that supports the findings in the paper
  • Figures-main-text.ipynb: notebook to produce the plots with the calculation results (fig 3) from the main text
  • Figures-supplementary.ipynb: notebook to produce the plots with the calculation results (fig S5 and S6) from the supplementary information
  • nanoribbon-armchair7-sep3-Se2.top.png: VESTA bitmap export of the nanoribbon edge viewed from the top
  • nanoribbon-armchair7-sep3-Se2.side.png: VESTA bitmap export of the nanoribbon edge viewed from the side
  • requirements.txt: the list of packages required to use the notebooks, the versions of these packages were tested to work properly

Prerequisites for using the notebooks/scripts

To use the notebooks/scripts you need a working installation of Python, Jupyter and AiiDA. For obtaining these, we refer to the documentation of each respective software,

  • Python: https://www.python.org/about/gettingstarted/
  • Jupyter: https://jupyter.org/install
  • AiiDA: https://aiida.readthedocs.io/projects/aiida-core/en/stable/installation/index.html

In addition, some additional Python modules are required to run the notebooks and access all the functionalities of the dataset. We provide a requirements.txt file that contains a tested set of packages for use with the notebooks. The notebooks were tested with Python 3.11.9.

Importing the data

Instructions for importing the archive into a profile can be found at https://aiida.readthedocs.io/projects/aiida-core/en/stable/howto/share_data.html#importing-an-archive You might want to consider creating a separate profile for importing the data, see https://aiida.readthedocs.io/projects/aiida-core/en/stable/installation/guide_complete.html#installation-guide-complete-create-profile

Once the Python dependencies have been installed and the data has been imported into an AiiDA profile, the notebooks can be evaluated to produce the plots from the paper.

Additional info for reproducibility

To enhance the reproducitiblity, some of the nodes have been assigned additional information in the node.base.extras attributes. These can be accessed either through node.base.extras.get('key') or node.base.extras.all.

Code nodes have the following extra attributes (if available for that particular code),

  • eb_reprod_folder_uuid: UUID of FolderData that contains the EasyBuild logs and all files necessary to reproduce the compilation

In addition to the info in node.base.extras, some of the CalcFunctionNode nodes also have been given an additional output port python.env_dump that contains a dump of the Python environment at the time of execution.