[gpaw-users] Convergence issue with mBEEF

[Wellendorff, Jess]

Hi Monish, in my experience, the eigenstates can be hard to converge with metagga. Is this your problem?

Best,
Jess


> On Nov 25, 2014, at 14:48, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> 
> Dear all,
> 
> I am trying to do some test calculations with mBEEF functional for some solids like ZnO. But I am facing difficulty in converging the calculations. I tried tweaking mixing, Fermi temperature etc, but it didn't help. Would really appreciate if somebody helps me out with the issue. Thanks a lot in advance. 
> 
> -- 
> Regards,
> Mohnish,
> -----------------------------------------------------------------
> Mohnish Pandey,
> PhD Student,
> Center for Atomic-scale Materials Design,
> Department of Physics,
> Technical University of Denmark
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