[CP2K-user] [CP2K:19096] AIMD run query

[Krack Matthias]

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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