AIMD simulation: increase of the number of the SCF cycles per MD step after some MD steps
latevimax.... at gmail.com
Mon Sep 29 16:47:21 CEST 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.
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