Dear Sir,
We recently upgraded our ATK to 12.8 version. While running Ext Huckel simulations for monolayer MoS2, I noticed that the band diagram is not accurate. It is showing monolayer MoS2 as an indirect gap material, whereas it should be direct. I checked with the bulk-configuration from an old nc file from a previous version 11.8.2, it is showing perfectly accurate bandstructure.
Is this some bug? or some error in the new database?
Attached are the bandstructures.