[CP2K-user] [CP2K:14388] Struggling with getting converge for Zr(110) optimisation

[Ohaya lawrence]

OK, I try to change this value. Thank you! 

在2020年12月14日星期一 UTC+8 下午3:47:59<Matthias Krack> 写道：

> Hi
>
>  
>
> You could try a larger smearing value. 300 K correspond to roughly 0.026 
> eV only. I guess you are using a larger ISMEAR value with VASP.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Ohaya 
> lawrence
> *Gesendet:* Montag, 14. Dezember 2020 03:12
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:14388] Struggling with getting converge for Zr(110) 
> optimisation
>
>  
>
> Hello everyone, I'm a green hand of CP2K. I try to compare the speed of 
> CP2K and Vasp with  Zr(110) optimization. But  I fail to get converge 
> for  Zr(110) optimization after 11 hours-running. Here are my input and 
> output files.  I want to know why the same system in CP2K is so slow 
> (compare with  2 hours-running in Vasp) and how to get a faster calculation 
> in CP2K.  
>
> -- 
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/e70f11a7-d228-4bfd-91f1-a9c45c024d0bn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/e70f11a7-d228-4bfd-91f1-a9c45c024d0bn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201214/5c755ac1/attachment.htm>