[ase-users] What is the command to write extended XYZ file?

Dong gi Kang kdg4206 at gmail.com
Thu Dec 10 00:52:37 CET 2020


Hi ase users,

I would like to generate extended xyz file which includes forces and energies.

I have tried the two commands but they are not working (only collects atom positions and momenta, no forces and energies)

```
from ase.io import write
Write(write('./tmp/atoms_db.xyz', db) #

Write(write('./tmp/atoms_db.xyz', db, write_results=True) # both are not including forces and energies
` ` `

Many thanks in advance.


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