[Wien] Regarding electron density calculations

[Michael Sluydts]

That being said, one should be able to ask questions without fear of 
repercussions as to not unnecessarily reinvent the wheel.

In this case I belief searching for difference densities (and lapw5) in 
the user guide may provide the needed answers.

http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Best regards,

Michael

Víctor Luaña Cabal schreef op 1/05/2015 om 10:50:
> On Fri, May 01, 2015 at 12:30:43PM +0530, Mamta Chauhan wrote:
>> I want to calculate the difference charge density. I can calculate the
>> valence charge density. but don't know to calculate the difference density.
>> Can anyone help me and suggest to calculate the difference density for
>> example TiC (Titanium Carbide) in Wien2k? Is there any tutorial available
>> for it?
> Mamta,
>
> 1) Please, think a little ...
>
> 2) If you know how to obtain the electron density in a region (1D, 2D, 3D)
>     what impedes you to do two calculations modifying anything in your
>     system and obtain their difference?
>
> 3) Do you need that some slave provides you a script to do the difference?
>     Paint it in nice colors? Anything else, bwana?
>
> Sorry if my words disturb you, but today it is the international day of
> workers. Did you realise? Did you even know?
>
> Good luck in your adventure of learning some physics and mathematics,
>
>          Dr. Víctor Luaña
> --
>       .  .    "Research is to see what everybody else has seen, and to
>      / `' \   think what nobody else has thought"
>     /(o)(o)\  -- Albert Szent-Gyorgi
>    /`. \/ .'\
>   /   '`'`   \ "Lo mediocre es peor que lo bueno, pero también es peor
>   |  \'`'`/  | que lo malo, porque la mediocridad no es un grado, es una
>   |  |'`'`|  | actitud"
>    \/`'`'`'\/          -- Jorge Wasenberg, 2015
> ===(((==)))==================================+=========================
> ! Dr.Víctor Luaña, in silico chemist & prof. ! Mediocre is worse than
> ! Departamento de Química Física y Analítica ! good, but it is also
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
> ! e-mail:   victor at fluor.quimica.uniovi.es   ! mediocrity is not a grade,
> ! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
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-- 
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be