The ABINIT Users Mailing List ( CLOSED )

[Prasun Sharma Chowdhury <psc1983@gmail.com>]

Dear all,
             I have extracted the actrual electron density contour plots for Zr system experimentally using the XRD line profile analysis. Now i want to simulate those data through abinit.. But there seems a little bit problem as quoted below from the abinit help file....

"NOTE: An important point to remember when doing
visualization of density obtained with a pseudopotential calculation is
that the core charge is not included! This is the reason why we use
pseudopotential and the charge we get is only the valence charge. It is
possible to include some of the core charge by doing calculations using
pseudos with partial core charge. The fact that the core charge is
missing means that there is no charge at the nucleus of our atoms. This
means that we are getting low density at the nucleus center and we have
to remember that this is not a physical effect! The location of the
silicon atoms have been indicating by blue arrows."


corresponding link: http://www.abinit.org/documentation/helpfiles/for-v5.7/tutorial/lesson_analysis_tools.html

Now if I use the aim utility, then will it be fruitful for me? if not, then what are the possible methods i can implement?

Thanking you all,
Prasun Sharma Chowdhury
Senior Research Fellow
Variable Energy Cyclotron Centre
1/AF, Bidhan Nagar
Kolkata - 700064
West Bengal, India