[ase-users] How to convert trajectory file to .vasp or .cif

[Sebastian Potthoff]

Use ASEs read and write module.

*from ase.io import read, write*

The *.traj files contain all images of your optimization trajectory. By 
default *read*, will only read in the last configuration of the 
trajectory. If you want to have a different configuration use the 
*index* keyword.

e.g. *image =* *read("lowest.traj")*

Then just use *write* to save the configuration in a supported format. e.g.

*write("myfile.cif", image, format="cif")*


More info can be found here: https://wiki.fysik.dtu.dk/ase/ase/io/io.html

Best
Sebastian

On 19.04.2018 14:59, Dianwei Hou via ase-users wrote:
> Hi,
>
> When I you basinhooping or minimahopping to optimize structures. When 
> the calculation finished, I got a lot of structures in lowest.traj 
> or minima.traj files. How can I convert the .traj file to .vasp or 
> .cif files to use structure for further calculation?
>
> Best regards,
> Dianwei Hou
>
>
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