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

Max latevimax.... at
Mon Sep 29 14:47:21 UTC 2014

Le lundi 29 septembre 2014 09:16:06 UTC+2, Florian Schiffmann a écrit :
> Hi Max,
> Hi Flo, 
Thanks a lot for your kind reply !   

I am currently looking a bit in the performance of the preconditioners. 

These are great news :) 

> 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. 

Ok. This is fine  with me. :-) Please do no hesitate to tell me if you want 
I run some tests. 

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.
I haven't played with the value of energy_gap when using full_kinetic yet. 
I'll give it a try and 
will keep you informed. 

Thanks again for your reply and your help. 


> Flo
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