QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: voves on October 6, 2015, 14:00

Title: InAs bulk bandstructure
Post by: voves on October 6, 2015, 14:00

I followed the tutorial for the InAs bandstructure MGGA calculation, but it results in zero bandgap. Where is my fault? Thanks

Title: Re: InAs bulk bandstructure
Post by: Anders Blom on October 6, 2015, 15:33

There is a slightly confusing point about that tutorial - the part where you fit and later fix the c-value, uses FHI pseudopotentials/basis sets, while the first part (where you let c adjust itself self-consistently) is the part using the HGH basis sets. If you run it with just

exchange_correlation = MGGA.TB09LDA

and the HGH basis sets, the results look fine.

Title: Re: InAs bulk bandstructure
Post by: voves on October 7, 2015, 10:53

Hi Anders, thank you for the explanation. Jan