ABINIT Discussion Forums

Dear all,

Is there any flag in ABINIT input variables to separate the individual contributions of two matters interacting in a supercell, like as graphene sheet and an organic monomer, into total band structure?
If so, one can detect the change in the band structure and optical gap of each structure after interaction.

Many thanks in advance,

Marsusi.
Amirkabir University of Technology,
Iran, Tehran.

Hi,

You can play with the fatband feature if you want to separate effects ofeach atoms on the band structure.
See the input variable pawfatbnd (only available in PAW)

Cheers

jordan