Published January 3, 2025 | Version v1.0.1
Software Open

positivemuon/aiida-impuritysupercellconv: v1.0.1

Authors/Creators

  • 1. ROR icon University of Parma
  • 2. ROR icon Paul Scherrer Institute
  • 3. ROR icon University of Bologna
  • 4. ROR icon University of Modena and Reggio Emilia

Description

An AiiDA workflow plugin that allows to obtain converged supercell size and or the supercell transformation matrix for an interstitial impurity calculation. This is obtained by converging the supercell size with respect to the induced forces at host atomic by an intersitial impurity at a Voronoi site. Forces are obtained from one shot SCF DFT calculations with the Quantum-Espresso code using its aiida plugin.

Files

positivemuon/aiida-impuritysupercellconv-v1.0.1.zip

Files (395.5 kB)

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md5:e620ada31a80ee80feca7924dd60558f
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Additional details

Related works

Is described by
Publication: arXiv:2408.16722 (arXiv)

Software

Repository URL
https://github.com/positivemuon/aiida-impuritysupercellconv