B3LYP bulk relaxation exits at first SCF

Miguel Rivera miguel.riv... at gmail.com
Wed Nov 30 12:37:33 UTC 2016


Dear Conrad,

Thank you again. I will look into ADMM. I was warned about the difficulty 
of using hybrids in periodic systems but had not fully appreciated it until 
now. I may have to revert back to the more "pedestrian" world of GGA from 
whence I came.

Cheers,

Miguel
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