Hello,
I tried to do a DFT - GGA PBE calculation on diamond using CASTEP and DMOL3. I get very different values between the highest occupied level and lowest unoccupied level using CASTEP and DMOL3.
With CASTEP: i get a bandgap of 4.097
With DMOL3: I get a HOMO-LUMO gap of 6.101
I am wondering where the difference comes from? The literature bandgap for diamond is 5.5 eV.
Thank you,
Fei
I tried to do a DFT - GGA PBE calculation on diamond using CASTEP and DMOL3. I get very different values between the highest occupied level and lowest unoccupied level using CASTEP and DMOL3.
With CASTEP: i get a bandgap of 4.097
With DMOL3: I get a HOMO-LUMO gap of 6.101
I am wondering where the difference comes from? The literature bandgap for diamond is 5.5 eV.
Thank you,
Fei
