ABINIT Discussion Forums

Dear Eric, Thank you for your kind reply. I would like to know on how to technically apply that in band structure calculations. In the test v7 #t65, one dataset is for a usual SCF run and then a second dataset with ixc = 41 (PBE0), this works fine and gives the total energy. When I add a third datas...

Dear abinit users,

I would like to calculate the complete band structure using hybrid functionals (HSE, PBE0), is this possible in v8.0.8? Can anyone provide a help on the general procedure to follow? That will be much appreciated.

Thanks!
Hazem