Published October 1, 2021 | Version v2.0
Software Open

SMTG-UCL/surfaxe: v2.0

  • 1. Imperial College London
  • 2. @WMD-group @SMTG-UCL
  • 3. UIUC

Description

Various improvements to the code including but not limited to:

  • Improved generation of slabs: one function does it all - slabs up to maximum Miller index, one or more specified hkl; it now also supports the frozen-core slab model and saves the created structures to a json file with relevant metadata; has better support for custom VASP input sets
  • Additional convergence tools: Fiorentini-Methessel and Boettger surface energies calculated automatically with new electrostatic potential tools added; added parsing of structures and bond lengths for convergence
  • Clearer and more intuitive plotting for surface energies
  • Expanded tutorials

Files

SMTG-UCL/surfaxe-v2.0.zip

Files (22.8 MB)

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Additional details

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