Parallelization info
--------------------
sticks: densesmooth PW G-vecs:dense smoothPW
Min 287 287 819007990079 13189
Max 288 288 829013090130 13206
Sum25872587733 810915 810915118781
Hello Lorenzo,
the G-vecs are the plane waves, the 3x3 table gives the maximum and
minimum number per CPU and the total number for the charge density grid
(ecutrho), the "smooth" (4xcutwfc) grid, and the plane-wave (ecutwfc) grid.
The sticks, are the subdivisions of the plane waves over which the
parallelization occurs, i.e. the charge is subdivided in 2587 sticks and
every CPU inside a pool gets 287 or 288 to do Fourier transforms (they
used to be called planes, I guess it now depends if you are using
"pencil decomposition" or not)
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 (101603PWs) bands (ev):" ). What does this number
actually refer to?
It is in fact the number of plane waves used to expand the wvafunction
at that k-point.
The condition to include a plane wave is that (G+k)^2 < ecutwfc/ħ, which
defines a sphere in reciprocal space, with G being a multiple of the
reciprocal axis vectors and k is smaller than any G. So the number
varies with the k-point. Then, in order to do FFT, all he G from all the
spheres are combined and padded with extra point to make a parallelogram.
You take a parallelogram of twice the side in order to fit |psi|^2, and
if a larger ecutrho has been defined this will determine a third grid
with |G|^2 < ecutrho/ħ
hth
Last question: how all these sets are related to the values of ecutwfc
and ecutrho ?
should be explained above.
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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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://people.impmc.fr/lpaulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________________________________________
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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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