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 say how many irreducible
k-point you have in your system.
nqX=1 means that wfcs at each kpoint only exchange with wfcs at the same
kpoint. What you ar thinking is having wfcs at any k-point only exchange
with wfcs at the Gamma point.
A big limiting factor with EXX calculations is that CPU time scales with
the square of the number of k-points. By setting nqX to a fixed value
the scaling becomes linear again when nk is bigger than nq.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
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