[Wien] CHARGE DENSITY --> TOTAL CHARGE

[Laurence Marks]

If you really just want to know the total number of electrons, it is the
sum of the atomic numbers times the respective multiplicity -- no need to
do anything more. It is printed out in mixer, do a grep on :NEC.

I suspect that you want to do something else.

On Thu, Oct 8, 2015 at 11:23 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> For XCrySDen, you should be able to save the 3D density as an xsf file
> [1-3].  You should be able to change the Norm. Flag in XCrySDen from
> valence (VAL) to total (TOT) [4].
>
> If you use wien2venus.py:
>
> If you run "wien2venus.py -h" in a terminal, it should show you that the
> -S flag is needed for the total density.
>
> usage: venus.py [-h] [-v] [-p] [-S|V|C|R|T] nx ny nz
> -h print help.
> -c complex version of lapw5.
> -t trigonal case.
> -v verbose mode.
> -p preserve intermediate files
> -S generate total density map from case.clmsum (default)
> -V generate valence density map from case.clmval
> -C generate coulomb potential map from case.vcoul
> -R generate exchange-correlation potential map from case.r2v
> -T generate total potential map from case.vtotal
>
> The 3D density should be written to case.rho3d [5].
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07128.html
> [2] http://www.democritos.it/pipermail/xcrysden/2012-June/001208.html
> [3] http://www.xcrysden.org/doc/density.html
> [4] http://www.xcrysden.org/doc/wien.html#__toc__9
> [5]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09042.html
>
> On 10/8/2015 6:43 AM, prasenjit roy wrote:
>
> Dear Prof. Blaha and WIEN2K users.
>
>                      I want to obtain the total number of electrons within
> the unitcell from charge density. So I think I have to sum up all the
> charge density within the unit cell. How to do that?
>
>                      As far I understood from the Wien2K forum is that:
> first plot the 3D charge density using XCRYSDEN or VESTA(using
> wien2venus.py). Then save the file and sum up those values, and obtain the
> total charge. I am interested in total charge, not the valence charge.
>
>                      The problem is, after seeing the isosurface plots
> using xcrysden following a lapw5 run,  I dont know which file the 3D charge
> density was written.
>
> Kindly help me to solve the problems. Thank you very much, with kind
> regards
>
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151008/a465db25/attachment.html>