AIMD with LS-DFT

Ada Sedova ada.a.... at gmail.com
Fri Sep 15 14:46:20 UTC 2017


Hi,

I have seen a lot of tutorial info about LS-DFT and also DFT-MD, but I have 
not found an actual discussion/post/tutorial, etc. about the use of LS-DFT 
with AIMD. I assume this is possible and can be accomplished simply by 
adding the appropriate LS-SCF blocks to an MD-block-containing input file. 
Is this correct? If so, are there any best practices or other important 
info to know about?

Thanks,

Ada 
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