[Wien] potential

[Peter Blaha]

Yes. You can "miss use" mixer for that.

Make sure there is no case.clmcore nor an clmsum_old file, just a 
case.clmval.   x mixer will just convert the clmval file into clmsum.

On 09/02/2016 02:58 PM, Yundi Quan wrote:
> 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 <mailto: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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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