[Wien] unit for in the AIM calculation.

[yanming Ma]

Dear Peter,

Thanks a lot. I got it

Best Regards

Yanming Ma

--- Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
wrote:

> > I am using AIM in WIEN2K.
> > Could anybody help me to figure out what is the
> unit
> > for the charge density and laplacian in the
> case.crit
> > file.
> 
> It is e/bohr^3 and e/bohr^5 respectively. However,
> you should use
> extractaim_lapw. This will sort and convert the data
> to e/Ang^3...
> 
>                                       P.Blaha
>
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=====
Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada


		
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