[CP2K-user] LiC6 Geo Opt (Metallic System)

[kamalpreet... at gmail.com]

Hi everyone,

I am trying to do a geo_opt with a LiC6 system that I got from the 
materials project website. Due to the metallic nature of this system, I am 
struggling with getting the system to converge. I have tried applied 
smearing and  playing around with the temperature and also tried using a 
larger size (5X5) periodicity. However, I am unable to get the system to 
converge and I end up getting a distorted structural output with bonds 
being broken and atoms being pushed apart. I am new to computing materials 
and would really appreciate some feedback to resolve this issue. I have 
attached my input, structure and output file. Thank you for your help.

Best,
Kamal 
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