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

Dianwei Hou houd at natur.cuni.cz
Thu Apr 19 14:59:38 CEST 2018


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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