[CP2K-user] SCF convergence criterion options

[M. Brehm]

To the best of my knowledge, no other critera to signal SCF convergence are 
implemented in CP2k.

However, it is generally a bad idea to look at the SCF energy to determine 
if the SCF has converged... There exist quite common cases where the energy 
remains almost constant in some SCF iterations, but will heavily reduce 
later on. Many years of practical experience have shown that the norm of 
the difference between two subsequent density matrices is quite a good 
criterion.

Best regards,
Martin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190216/a21752d9/attachment.htm>