AIMD run query

[Vahiya Mitanshu]

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.

[Krack Matthias]

Hi

 

Did you check the structure? There are quite short distances between Cu and Zr atoms (only 0.86 A).

 

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[Vahiya Mitanshu]

Okay i will made that correction, is there any other parameter there, which is affecting the results. 

Thank you for your advice. 

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