[CP2K-user] [CP2K:19097] AIMD run query

[Vahiya Mitanshu]

Okay i will made that correction, is there any other parameter there, which
is affecting the results.
Thank you for your advice.


On Mon, 10 Jul, 2023, 1:18 pm Krack Matthias, <matthias.krack at psi.ch> wrote:

> Hi
>
>
>
> Did you check the structure? There are quite short distances between Cu
> and Zr atoms (only 0.86 A).
>
>
>
> *From: *cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vahiya
> Mitanshu <vahiyamitanshu at gmail.com>
> *Date: *Monday, 10 July 2023 at 09:31
> *To: *cp2k at googlegroups.com <cp2k at googlegroups.com>
> *Subject: *[CP2K:19094] AIMD run query
>
> Hello cp2k users,
>
> I'm doing aimd simulation of ZrCU for 128 atoms. but the results don't
> seem better to me. As I'm new to cp2k, I'm not getting what the problem is.
> so please anyone can tell me what i've done wrong. I have attached the
> files for your reference.
>
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