Hello all,
After reading through the GW tutorials, I am wondering how we can calculate the minimum direct band gap with QP? I see in the output files of the GW calculations it shows the minimum direct band gap and fundamental band gap from KS but not for QP.
Hi,
To get the eigenvalues in any interesting kpoint you need to benefit from the following input variables in your input file
nkptgw , kptgw , bdgw
in the data set that is responsible for GW calculations.
But before that, make sure that they are included in your screening calculations.
What do you mean by make sure they’re included in my screening calculations. How would I do that?
The kpoints, that you want to get QP for, must be in the kpoints that has been listed in your .abo file.
Yes but how would I include that in my screening calculations?
GW calculations need SCR file which will be taken from screening calculations by using input variable getscr.