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 <quanyu...@gmail.com
<mailto:quanyu...@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
    <vic...@fluor.quimica.uniovi.es
    <mailto:vic...@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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