[CP2K-user] [CP2K:10866] Re: LiC6 Geo Opt (Metallic System)
kamalpreet... at gmail.com
Mon Oct 22 19:42:09 CEST 2018
That makes so much sense. Thanks for pointing that out! I will try out the
geo_opt with the fixed structure.
On Mon, 22 Oct 2018 at 13:09, Travis <polla... at gmail.com> wrote:
> 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').
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