[Wien] potential

[Yundi Quan]

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> 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> 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
>> --
>>      .  .    "Las mujeres suelen ser menos fanáticas que los hombres,
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>> ===(((==)))==================================+=========================
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