[QE-users] Meaning of three G vectors sets

[Lorenzo Sponza]

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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