[Wien] AIM: Laplacian ?

[Peter Blaha]

> I know that the laplacian is being calculated in the AIM-part of WIEN when
> doing a BCP search/characterization.
> I would like to know if it is possible to obtain the Laplacian of the electron
> density from a WIEN-calculation in form of a grid-file or any other format.

Are you interested in ELF ?

You can use lapw0. In case.in0 specify as option   36   (instead if 13)
and put R2V instead of NR2V.

(See vxclm2.f in SRC_lapw0)

The file case.r2v contains the laplacian in the same functional form as
the density or the potential is usually stored. Thus you can use this file
instead of case.clmval  and plot the Laplacian with   x lapw5
(you need to   cp case.r2v case.clmval    before running lapw5).

For fine  details of the Laplacian similar arguments about accuracy hold
as for   aim.  In addition you may need to use a large GMAX.

Regards

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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