Better ways to get back my optimized cell and structure

James Dean jrd... at
Thu Jul 19 15:47:03 UTC 2018

Hello Henrique,

The way I've usually done this is by using OpenBabel to convert from XYZ to 
a VASP file, and then filling in the cell parameters in the VASP file via a 
script that reads the cp2k output to find the current cell parameters. Just 
make sure you save it as a ".vasp" file or VESTA won't know what to do with 

As an alternative, if you're comfortable using Python, the Atomic 
Simulation Environment (ASE) is another way you'd be able to accomplish 
this, as it has tools for file I/O with both xyz and VASP formats.

James Dean

On Wednesday, July 18, 2018 at 7:21:11 AM UTC-4, 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