Dear QE community,
I am doing calculations on a supercell (64 atoms) of CrN and the bands.x code
writes an empty .rap file and therefore I cannot calculate the fatbands. If I
use the same setup for a unit cell of only 8 atoms the file is written
correctly.
What do you think is wrong?
Dear QE community,
I am attempting to calculate band structures of CrN including the orbital
weights. I am using a unit cell of 64 atoms.
I performed SCF and NSCF calculation, as well as the bands.x and the projwfc.x.
But when I run the plotbands.x, the code detects the .proj file and ask me
Dear QE community,
I am looking for a way to get a rough estimate of the time for a relaxation of
a 64 atoms unit cell based on the time that takes a 8 atom unit cell of the
same system. I am supposed to request for an allocation in the cluster and for
my project will need to relax several
