[gpaw-users] Restarting without external potential

[Ask Hjorth Larsen]

Dear Marko

2016-01-12 14:18 GMT+01:00 Marko Melander <marmela at dtu.dk>:
> Dear all,
>
> I have a converged calculation with an external potential. I would like to
> compute the energy without the external potential but with the wave
> function/density from the external potential calculation. Currently I am
> doing
>
> calc = GPAW('KS_with_external.gpw', external = None, fix density = True)
> atoms.set_calc(calc)
> atoms.get_potential_energy()
>
> This only returns the energy with the external potential. What would correct
> way to restart from old wave functions and get the energy without the
> external potential?

Restarting and changing parameters can unfortunately be a messy business.

A reasonable attempt to achieve the desired behaviour would be to say
calc.scf.converged = False.

Best regards
Ask

>
> Cheers,
> Marko Melander
>
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