Published September 17, 2018 | Version 1.0
Journal article Open

Supplementary data: An automated algorithm for reliable equation of state fitting of magnetic systems

Authors/Creators

  • 1. Royal Institute of Technology, Stockholm, Sweden
  • 2. Royal Institute of Technology, Stockholm, Sweden; Uppsala university, Uppsala, Sweden
  • 3. University of Turku, Turku, Finland

Description

Supplementary material for the journal article "An automated algorithm for reliable equation of state fitting of magnetic systems".

The data are organized as follows:

  • "input_output" folder contains input and output files of the EMTO and GPAW DFT calculations.
  • The .txt files in the main folder contain the relevant values that have been extracted from the DFT output files.
  • The "Manuscript_data.ipynb" Jupyter/Ipython notebook contains a Python implementation of the AEOS algorithm and cells that can be run to reproduce the results that are published in the article.
  • The "utilities.py" file contains some utility functions, such as EOS fitting routines, that are imported by "Manuscript_data.ipynb"

Files

AEOS_supplementary_data.zip

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