Band Center Calculation

The d-band center descriptor is widely applied in heterogeneous catalysis, and it can be calculated by the following equation:

\[\epsilon_d = \frac{\int_{-\infty}^{\infty} \epsilon\rho _d(\epsilon)d\epsilon}{\int_{-\infty}^{\infty} \rho _d(\epsilon)d\epsilon}\]

In GVasp, you can easily calculated the band-center by the following command:

gvasp band-center -j center.json

The center.json is like this:

{
  "pos_file": "CONTCAR_dos",
  "dos_file": "DOSCAR_dos",
  "atoms": "C",
  "orbitals": "p",
  "xlim": [-8.76, 11.55]
}

The arguments in the center.json is similar with that in dos-plot task.

Important

If your LORBIT in INCAR is not 11 or 12, please add “LORBIT”: 10 in the center.json.