[CP2K-user] [CP2K:15402] how to calculate the iron

[Cheng Qian]

Hi Matthias. 

Thanks for your warm reply. I will have a try tomorrow. 

Cheng Qian

在2021年5月18日星期二 UTC+9 上午12:27:10<Matthias Krack> 写道：

> Hi
>
>  
>
> Check this discussion <https://groups.google.com/g/cp2k/c/yiWz3DmrnAE> 
> from yesterday.
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Cheng 
> Qian
> *Gesendet:* Montag, 17. Mai 2021 17:12
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:15402] how to calculate the iron
>
>  
>
> Hello,
>
>   I have some problems when I use cp2k to optimize the bcc iron lattice. 
> The lattice I got is the 2.648 A，which is quite different with 2.866A 
> obtain by VASP。 I do not know whether I do the right calculation.  Here I 
> submit my input and output files. Thank you and looking for your kindly 
> reply.
>
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>
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