ADMM with Mixing

[M. Brehm]

Hi Matt,

thanks for your quick and helpful reply. Then I will just use no 
purification, and perform some tests on accuracy depending on the size of 
the aux basis. It is Ok for me to use a larger aux basis set. The most 
important thing is that forces and stress tensor works somehow, because 
otherwise no CELL_OPT will be possible at all.

Or do you think I should try to calculate my lattices with OT and without 
smearing? Is there at least a chance that this might give useful results?

Best regards,
Martin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150309/8cd0ad42/attachment.htm>