[Wien] potential

[Yundi Quan]

Is there a way to automatically convert case.clmval into case.clmsum
format? case.clmsum has slightly different Y00 term from case.clmval.




On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal <
victor at fluor.quimica.uniovi.es> wrote:

> On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote:
> > The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.
>
> I should not consider that numerical inaccuracy. Something else is at
> work. As Peter Blaha, says converging RMT's and kpoints can be quite
> important. If you can't solve the problem you may plot the density on
> an important plane to guess where the problem appears.
>
> Best,
>      Víctor Luaña
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