[Wien] CHARGE DENSITY --> TOTAL CHARGE

[Gavin Abo]

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
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