Dear QE users and developers,
I would like to have more information on the meaning of the different
sets of G vectors prompted in the output of QE.
First, at the beginning, in the "Parallelization info" section, G
vectors are classified into dense, smooth and PW (example below). What
do these three values represent? What are the "sticks"?
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth
PW
Min 287 287 81 90079 90079
13189
Max 288 288 82 90130 90130
13206
Sum 2587 2587 733 810915 810915
118781
Second, when printing the energies per k-point, a number of G vectors is
given as if it were the number of planewaves ( e.g. "k = 0.0833 0.1443
0.0000 (101603 PWs) bands (ev):" ). What does this number actually
refer to?
Last question: how all these sets are related to the values of ecutwfc
and ecutrho ?
Many thanks!
--
Dr. Lorenzo Sponza
Chargé de Recherche au CNRS
Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des
microstructures (LEM)
29 Avenue de la division Leclerc, 92322 Châtillon
Tel: +33146734464
ETSF Research Team Leader
European Theoretical Spectroscopy Facility
17 Sart-Tilman B-4000 Liège, Belgium
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