[CP2K:6996] Mixing Method Recommendation

Chris Campbell chris... at gmail.com
Tue Sep 15 16:30:58 CEST 2015


Hi S Ling,

Thanks for the explanation that helped.

I have completed my input and was just wondering if I could ask you to have 
a quick glance at it for any last advice? I understand if this is asking 
too much. My only changes to your scf were to increase MAX_SCF as 
convergence did appear to be occurring but taking longer than 20 and I 
lowered the tolerance. 

Kindest Regards,
Chris
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