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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