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> 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> 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,
>>     / `' \    más prácticas y más responsables."
>>    /(o)(o)\   --John Carlin (ElPaís, 2016-07-03)
>>   /`. \/ .'\  Women USE to be less fanatical than men, more practical
>>  /   '`'`   \ and more responsible."
>>  |  \'`'`/  |
>>  |  |'`'`|  | "let's hope our world learns from UK what political lies
>>   \/`'`'`'\/   and false patrioterism can comdemn a generation to suffer"
>> ===(((==)))==================================+=========================
>> ! Dr.Víctor Luaña, in silico chemist & prof. !
>> ! Departamento de Química Física y Analítica !
>> ! Universidad de Oviedo, 33006-Oviedo, Spain !
>> ! e-mail:  <vic...@fluor.quimica.uniovi.es>  !
>> ! phone: +34-985-103491  fax: +34-985-103125 !
>> +--------------------------------------------+
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>>
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>
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