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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