[CP2K-user] Optimizing stretched Al(111) monolayer

[Marcella Iannuzzi]

Dear Luca,

I cannot see how a stretched single layer of Al atoms could show any 
metallic character. 
I am wondering whether the previous results that you mentioned are to be 
trusted. 
Best
Marcella



On Tuesday, November 17, 2020 at 7:18:56 PM UTC+1 Luca wrote:

> Dear all,
> I am trying to optimize a single layer of Al (111) in the (XY free) plane 
> by constraining the Z component. Al (111) is stretched a = ~ 3 Ang.
> Using a pure PW + PBE scheme, the system converges towards a lattice as 
> reported in the attached file Al_111.pdb
> Using cp2k I cannot reproduce the same result because the system 
> reorganizes itself into smaller metal domains, breaking the original Al 
> (111) lattice.
> I tried with several XCs, but I could not reproduce the "metallic state" 
> obtained as in the PW scheme, which is necessary to treat a more complex 
> system.
> Therefore, I don't really care about the correct behavior of this simple 
> system, I want try to find a way to reproduce PW results using cp2k.
> Do you have any suggestions on how to bias the result of cp2k towards the 
> result obtained with PW-PBE scheme?
>
> Thank you,
>
> Luca
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201118/07d20469/attachment.htm>