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

[Jens Jørgen Mortensen]

On 04/19/2018 04:12 PM, Sebastian Potthoff via ase-users wrote:
> 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

You can also do it on the command line like this:

     $ ase convert lowest.traj lowest.cif

Jens Jørgen

>
> 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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>
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