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defconchem

Self-consistent Fermi level, defect and carrier concentrations from formation energies — with freeze-in

Starting…
Host band structure

Fill in both to compare: the model not selected is printed as an Nc/Nv ratio check.

Effective masses (DOS masses, m₀)

DOS file (DOSCAR, vasprun.xml or 2-column text)

VBM/CBM: eigenvalues on the file's energy scale (e.g. VASPKIT 911). NELECT renormalises the DOS — always set it; a DOS from a run with NSW > 0 is divided by NSW (VASP KBLOCK).

Defect-site cell

“Sites per cell” in each DEFECT line refer to this cell.

Temperatures
Chemical-potential scan

Ef = Ef0 + q·EF + n·Δμ, with n set by STOICH lines below (n = atoms removed; use effective slopes for linked potentials).

Defects, complexes & stoichiometry
Syntax reference 
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Results

Load the example or your own input, then press Run. Everything runs in your browser (Python via Pyodide); no files are uploaded anywhere.

  1. Set the band gap and either effective masses or a DOS file (with NELECT).
  2. Give the defect-site cell volume and temperatures.
  3. Describe defects in the editor (DEFECT / STATE / COMPLEX / STOICH).
  4. Check inputs prints the diagnostics; Run solves charge neutrality.