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

kamalpreet... at gmail.com kamalpreet... at gmail.com
Mon Oct 22 18:13:40 CEST 2018


Hi Travis, yeah that's my bad. The input file I attached was the structure 
after 48 hours of geo_opt. I have attached the original 5X5X5 structure in 
this post (input.xyz). I had to slightly modify the CIF file from materials 
project because the file they provided led to boundary overlap errors in my 
computation. So I changed the boundary configurations to resolve this. What 
you mentioned is exactly the issue I am having, I am not sure what I am 
doing wrong to get the distortions in the structure. I have also attached 
the final output so far (input-pos-1.xyz). 

On Monday, 22 October 2018 11:50:30 UTC-4, Travis wrote:
>
> 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
>
>
>
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