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

[James Kermode]

Hi Dong,

write_results=True is correct, but will only write forces and energies if (1) there is a calculator attached to the Atoms object and (2) forces and energies have already been computed. The following shows how to do this:

atoms = ... # build system
atoms.calc = ... # set a calculator 
atoms.get_forces()
atoms.get_potential_energy()
atoms.write(“out.xyz”) # write_results=True is the default

Hope this helps,
James. 

> On 10 Dec 2020, at 07:04, Dong gi Kang via ase-users <ase-users at listserv.fysik.dtu.dk> wrote:
> 
> 
> 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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