[CP2K-user] [CP2K:20751] Optimization of Bulk and slab

[Hanaa Sari]

  Thanks a lot for your response. I will make the necessary adjustments.  

Le lundi 7 octobre 2024 à 10:46:45 UTC+2, Krack Matthias a écrit :

> Hi
>
>  
>
> in Ru-slab.inp, cell size and atomic positions should match. The slab 
> atoms do not fit into the defined simulation cell. Moreover, the atomic 
> coordinates seem to be not scaled coordinates which typically range between 
> 0 and 1.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Hanaa Sari <hanaa.sar... at gmail.com>
> *Date: *Monday, 7 October 2024 at 07:55
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20747] Optimization of Bulk and slab
>
> Dear All,
>
> I am a new user of CP2K. 
>
> I am trying to to optimize  Ru(111) bulk and  slab consisiting 4 layers. 
>
>    When I run the input file (in attachment) the  only calculation that 
> converge is that of the elementary cell . As soon as I increase  the number 
> of atoms (slab) the calculation do not converge.
>
>   Could someone please point out my mistakes?  
>
>  knowing that I am using the version cp2k 2024.1
>
> Thank you.
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/8ceba3a5-8747-46b8-a307-3341f95c9adcn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/8ceba3a5-8747-46b8-a307-3341f95c9adcn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/61a5a8ea-76a6-4fac-a4ba-245784cf5db1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241007/734fd269/attachment.htm>