Better ways to get back my optimized cell and structure

Henrique Junior henri... at
Sat Jul 21 20:06:00 UTC 2018

Thank you for the tips, guys.
I was able to get the same results using Avogadro 1.2:

* Open a blank canvas.
* Use the crystallography tools to generate your (empty) cell
* Paste the XYZ coordinates to populate the cell
* Save as .cif.

Thank you very much.

On Wednesday, July 18, 2018 at 8:21:11 AM UTC-3, Henrique Junior wrote:
> This is probably a silly question. I’m running a CELL_OPT and at the end 
> of my calculation I’m trying to open the resulting .xyz in VESTA and 
> manually entering the cell parameters but doing this is generating a messy 
> result.
> What is the best way to get my optimized call and structure so I can work 
> on them?
> Thanks in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list