sc-fermi

The program calculates the self-consistent Fermi level and defect concentrations given a set of formation energies (at VBM).

It is currently designed to work with VASP input i.e. the POSCAR for which the DOS has been calculated is required. The DOS should be present in a file called 'totdos.dat' which is 2 (or 3 for spin polarised) columned, with energy and DOS in the columns. The energy scale must be given with the VBM (or Fermi level for a metal) set to zero (in eV). The DOS is assumed to be in #states/cell.

frozen-sc-fermi can be used to fix a particular defect concentration to a value of interest.

Please see the input files in the example directory, they should be self-explanatory.

Any questions please email me (j.buckeridge@ucl.ac.uk).

John