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) .
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 .
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
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