Dear All,

In the attached plot, CASTEP calculates and reports a Bandgap energy of 0.766 eV. By inspecting the related data it appears that CASTEP computes this value by measuring the energy interval from the Fermi level up to the Conduction Band Minimum (CBM). However, the Valence Band Maximum (VBM) is located down below the Fermi level. The energy interval between CBM and VBM is 0.991 eV. Shouldn't the bandgap have to be 0.991 eV instead of 0.766 eV?

Thank you for any clarifications.

Regards.