B3LYP bulk relaxation exits at first SCF

Miguel Rivera miguel.riv... at gmail.com
Wed Nov 30 13:37:33 CET 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161130/2c9c45d4/attachment.html>


More information about the CP2K-user mailing list