[CP2K-user] DIAGONALIZATION SCF can't convergence
marci... at gmail.com
Thu Nov 5 16:05:42 UTC 2020
You provide very little information, it is difficult to judge.
Did you try changing ALPHA in mixing and the temperature in smearing?
On Thursday, November 5, 2020 at 3:38:08 PM UTC+1 silencesola wrote:
> Dear CP2K users
> I have got a surface of Ti2AlN, when I put a oxygen molecule on it
> with Vertical adsorption ,it's SCF convergences well.but when I put with
> parallel adsorption,SCF can't convergence.and I have try to change EPS_
> DEFAULT, EXTRAPOLATION_ORDER, EPS_FILTER_MATRIX, EPS_PGF_ORB and MIXING
> section, but it's not useful.
> I appreciate any comment which can help getting ride of this error.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user