[gpaw-users] Restarting without external potential

[Marko Melander]

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?

Cheers,
Marko Melander
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