[gpaw-users] MGGA calculation

[志遥 段]

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

Thank you.

Zhiyao
 		 	   		  
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