[gpaw-users] MGGA calculation

[Jens Jørgen Mortensen]

Den 06-12-2012 16:50, 志遥 段 skrev:
> Hi, users,
>
> I am testing revTPSS functional. I included the following lines in my 
> script:
>
> energy=system.get_potential_energy()
> diff = calc.get_xc_difference('revTPSS')
> energy=energy+diff
>
> In the output, I got 'TODO: tau_ypg is HUGE!  There must be a better 
> way.'. I am wondering, what does it mean?

Thanks for reminding me of this.  This should not be in the output - 
I'll remove it.  It means that part of the PAW corrections for MGGA 
calculations are done in a suboptimal way, but it's not very important.

> Is the result given reliable?

Yes.

> And, besides correction to the energy calculated from PBE, is there a 
> way to do geometry optimization with MGGA right now?

Yes, that should work.

Jens Jørgen

> Thank you.
>
> Zhiyao

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