Tools for correction of supercell size effects

Reference:
Stephan Lany and Alex Zunger, Assessment of correction methods for the band gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs, Phys. Rev. B 78, 235104 (2008). (pdf)

(The following tools work with the data format of the vasp code.)

  1. Potential alignment (potal.tar)

  2. 3rd order image charge interaction (3rdO.tar)

  3. Band filling correction (bf.tar)