Pseudopotential for M06-L

August Melcher august... at gmail.com
Tue Jun 10 21:47:10 UTC 2014


Hello all,

I'm interested in performing condensed phase AIMD simulations using the 
M06-L functional and I'm trying to decide which pseudopotential to use. 
Would anyone recommend one of the existing pseudopotentials over the 
others? Will libxc functionals work with the ATOM package for 
pseudopotential optimization? If so, is it likely to be worth optimizing 
new pseudopotentials?

Thanks,
August
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