[Wien] potential

[Peter Blaha]

Vcxoul can have pos and neg. values.

Rho should be positive everywhere. However, when you plot the density of 
only one state, rho can get zero easily in large parts of the unit cell 
and thus by numerical inaccuracies even small !!! negative densities may 
pop up, in particular if you are not well converged (RKMAX) or have a 
density with sharp nodes, ...

On 09/02/2016 09:26 AM, Yundi Quan wrote:
> I wanted to plot only the charge density of a particular state. So I
> changed the k-mesh to only one point and then used
> x lapw1 -up -c
> x lapw1 -dn -c
> x lapw2 -vresp -c -all emin emax
> The resulting case.clmval is used as the input charge density. I know
> that the Y00 term in case.clmval is different from Y00 term in
> case.clmsum. Could this be the problem?
>
>
>
>
>
>
> On Fri, Sep 2, 2016 at 12:21 AM, Yundi Quan <quanyundi at gmail.com
> <mailto:quanyundi at gmail.com>> wrote:
>
>     The lowest value is -0.35234088194673E-02. I'm using modified Beck-John.
>
>
>     Yundi
>
>     On Thu, Sep 1, 2016 at 11:30 PM, Víctor Luaña Cabal
>     <victor at fluor.quimica.uniovi.es
>     <mailto:victor at fluor.quimica.uniovi.es>> wrote:
>
>         On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote:
>         > What's the sign convention used in the output files of critic2? I notice
>         > that there are positive and negative values in both vcoul.cube and
>         > rho.cube. Maybe it is OK to have both positive and negative vcoul.cube. But
>         > what does it mean to have both positive and negative date in rho.cube? Or
>         > is it just numerical inaccuracy?
>
>         It should be, as rho >= 0. I should not worry if it is *quite*
>         close to xero.
>         Otherwise, please, tell me the lowest value you find.
>
>         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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