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

Travis polla... at gmail.com
Mon Oct 22 17:09:32 UTC 2018

The structure in the new input.xyz file is also pre-distorted with unequal 
interlayer separations and one layer that is compressed (gallery height of 
~3.3 Angstroms).


On Monday, October 22, 2018 at 12:13:02 PM UTC-4, kamalp... at gmail.com 

> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181022/23635864/attachment.htm>

More information about the CP2K-user mailing list