[CP2K-user] SCF does not converge for Pd(111) with ethanol

Marcella Iannuzzi marci... at gmail.com
Thu Mar 11 12:42:59 UTC 2021

Hi Joathan, 

you system is not a Pd slab with a molecule. Please check the coordinates.
In order to simulate a metallic slab, the right PBC have to be applied. 
Your system is a sort of strange Pd cluster, with, next to it, a molecule. 


On Thursday, March 11, 2021 at 1:31:46 PM UTC+1 jona... at gmail.com 

> Hi, 
> I am doing a single point calculation with a slab of palladium and a 
> molecule of ethanol. I have used some suggestion of the Howtos section, but 
> it does not converge. I have test different values of CUT_OFF and of 
> REL_CUT off, but nothing. Do you have some suggestions?
> Thank you so much,
> Jonathan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210311/97d26252/attachment.htm>

More information about the CP2K-user mailing list