[CP2K-user] Poisson solver for big-slab system
eluni... at gmail.com
Fri Sep 18 04:00:19 UTC 2020
I want to do an AIMD over a big slab (2D) system, which has 50 A of
thickness. First of all I am performing SCF calculations to get the best
and faster way to compute the SCF cycles, but the convergence is not yet
fast enough as I need to run AIMD.
As my system is big, I try to not use a 3D periodic setup to avoid a lot of
vacuum space... I tried with ANALYTIC solver, it is stable but requires a
lot of iterations.
I see the IMPLICIT one, but I do not know what are specific conditions for
In the case of MT I know I need a double system-size cell, and that is not
applicable here. The WAVELET solver needs thinner vacuum space, what is
wonderful, but it does not work with FFTW (somebody knows if FFTSG are
slower?), and the most important thing, are not translational invariants
which is important for the MD.
I need some insights over solvers.
Regards - Lucas Lodeiro
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user