[gpaw-users] problem of electronic convergence

[Ask Hjorth Larsen]

Hi

2013/1/28 Vladislav Ivanistsev <olunet at gmail.com>:
> Dear Ask,
> Is there a way to restart with a .gpw and change grid spacing from 0.24 to
> some other value?
> I've tried to, but GPAW stops notifying about mismatched gpts.
> Many thanks

I'm afraid that would throw away the wavefunctions and density
entirely.  In LCAO mode one could save/reload the coefficients by
doing some code light/moderate hacking, depending on how important it
is, but it tends to be less important in LCAO calculations as they
don't last that long, so probably it isn't worth it.

Regards
Ask