AIMD simulation: increase of the number of the SCF cycles per MD step after some MD steps

Florian Schiffmann flosch... at
Mon Sep 29 07:16:06 UTC 2014

Hi Max,

I am currently looking a bit in the performance of the preconditioners. 
Unfortunately, the better preconditioners are expensive as they require 
diagonalization and I don't see a way around it at the moment. There are 
some ideas around how to improve Full_single inverse, but that will take a 
little while and nothing promised. 
Full Kinetic is the best choice in terms of balancing cost and efficiency 
for large systems. The performance of this preconditioner strongly depends 
on the ENERGY_GAP value in your input. Have you tried playing around with 
it? Quite often a somewhat higher than default value seems to work best.

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