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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