Hi everyone,

I’m trying to calculate properties like band structure and density of states using doped transition metals. I’m unable to get the bandgap value. Instead, I get separate graphs for alpha and beta spins when I used this setup for my calculations.

1. Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog.
2. Select the Setup tab.
3. Check the Spin polarized checkbox and check the Use formal spin as initial checkbox.
4. To optimize the spin value, select the Electronic tab and click the More... button to access the CASTEP Electronic Options dialog.
5. Select the SCF tab.
6. Uncheck the Fix occupancy checkbox and check the Optimize total spin checkbox.

I’d like to know the exact setup required to combine both spins into a single graph along with the bandgap value. 

As I've performed the same calculations on an undoped structure but not enabling the spin polarisation, I get both spins on the same graph with the bandgap value included.

Any guidance would be greatly appreciated!

Thanks