On 10/21/2014 04:49 PM, Roberto Gaspari wrote:
EXX: grid of k+q point setup nkqs = 42
that is the grid for the Fock operator is as dense as the regular
Monkhorst-Pack grid.
Does all this correspond to an expected behavior of pwscf?
Yes it does. Well, I think it does, you do not sa
Dear all,
I am performing my first hybrid functional calculations with PWSCF.
I was trying to simulate a quite large system (24 at/unit cell
volume=2082.0010 a.u.^3)
on a large machine (CINECA-Fermi). The scf appears quite slow so I was trying
to test the convergence of the grid density for the
