QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: krahil on September 28, 2017, 19:20

Title: MoS2 bandgap
Post by: krahil on September 28, 2017, 19:20

Hello sir,
I have calculated the bandstructure of monolayer MoS2  using MGGA with basis set Tier 3 for both sulphur and Molybdenum  (pseudopotential- HGH[6] for sulphur and HGH[14] for molybdenum) and getting 1.87 eV band gap.

But when we change the Tier for molybdenum (Tier 4) we got the band gap of 1.79eV .

Please tell me how to select a Tier as basis set in MGGA method.

Title: Re: MoS2 bandgap
Post by: Jess Wellendorff on September 29, 2017, 08:02

1) In principle you should simply increase the Tier until the computed quantity is converged.
2) Why insist on using HGH? Will FHI-DZP give the same?