I want to know how to calculate the band structure and Dos of a thin layer of iron selenide in quantum espresso. How I can fix the input file? is it different from Bulk matter or the same? which parameter I will change?
After I run the scf calculation with PBE0, I want to use calculation= 'nscf'/ (‘bands’) with PBE0, but this message occurs:
Error in routine setup (1):
hybrid XC not allowed in non-scf calculations
Does any one know how to fix it ? Or how can I calculate the hybrid function band structure and DOS...