The ABINIT Users Mailing List ( CLOSED )

[Vincent Chevrier <vincent.chevrier@dahn.phys.dal.ca>]

You might consider doing a PAW calculation with the "pawprtden 1" keyword
to print the full density (includes core charges).

Vincent

> 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
>