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

Travis polla... at gmail.com
Mon Oct 22 17:50:30 CEST 2018


Is that your initial structure or the one you get after optimization? The 
one you've attached is heavily distorted but not in the way you describe 
above. All of the layers have different separations and one layer is highly 
compressed. Your initial structure should look like the one attached (a 
1x1x1 cell denoted '_111' and a 5x5x5 denoted '_555').

-T


On Sunday, October 21, 2018 at 4:30:49 PM UTC-4, kamalp... at gmail.com 
wrote:

> 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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