Printing WFK file for some bands only

Running Abinit Ground state
1

Hi everyone,

I’m running a calculation on a large k-point grid, and I would like to get a WFK file printed, but I’m interested only in a number of bands around the FS. Is there a way to get only some bands in the WFK output file and not all of them, so to save time and storage space?

Luca

1 Like
2

Hi LucaBuia! You could try running a NSCF calculation after your SCF one with a reduced nband (iscf = -2). I don’t think there is any way at the moment to select the bands you want to print out. To reduce the number of bands below the fermi level, you could try use a pseudo potential without semi-core states (if not already the case).