[CP2K-user] [CP2K:16408] pbe0 and Si(100) surface

[Matthias Kick]

Dear *,

I am trying to perform a TDDFPT calculation with PBE0. My system is a 
Si(100) surface with tetracene adsorbed. Tetracene forms some kind of film 
on top of the Si(100) surface (see the attached .xyz file).
While the PBE calculations works quite smoothly, I have quite some problems 
to get the PBE0 ground state calculation done.  To be honest I am quite new 
to cp2k and I am pretty sure that I miss smth important and that the error 
is on my side here. I would be very thankful for any kind of hints and tips 
regarding this issue with my calculation.

I am using ADMM.

The first issue which appears is:

The Kohn Sham matrix is not  ***
 *** 100% occupied. This may result in incorrect Hartree-Fock results.

I also get the error:
 POWELL| Error in trust region

I followed the link  given in the output file, I can get rid of this 
warning by adjusting EPS_PGF_ORB to 1E-32 (I found this value in some older 
post here in the google group) but this does not seem to be a good practice 
approach to me.
Nevertheless, cp2k continues but the convergence is not very good. However, 
using a PBE restart-wfn it seems to converge quite well.

Thanks for any kind of help, and happy hollidays!
Matthias

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