Better ways to get back my optimized cell and structure

Matthias Krack matthia... at
Thu Jul 19 08:07:41 UTC 2018


I can confirm your observation, but this is rather an issue for the VESTA 
mailing list.

You can use FORMAT dcd (or dcd_aligned_cell) in the section &TRAJECTORY to 
dump the coordinates, if you are just interested in visualization with VMD. 
The dcd format includes the cell information, but it is binary and VESTA 
cannot load files in dcd format. On the other hand, CP2K can only read but 
not write files in cif format currently. So you can only try to load the 
xyz file with VESTA and then you export the structure in cif format (or any 
other format which includes cell information), but this procedure seems not 
to work properly with VESTA, unfortunately.


On Wednesday, 18 July 2018 13:21:11 UTC+2, 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.
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