[Wien] AIM: Laplacian ?

[Georg Eickerling]

Thank you very much for your help. I assume this is the laplacian of the 
valence density only (case.clmVAL) ? And if so, is it possible to obatin the 
full-electron laplacian as well ?

> Are you interested in ELF ?

I am insterested in the topology of the Laplacian and in ELF as well. Is this 
somehow already implemented in WIEN, or is there any other program available 
to obtain the ELF from a WIEN calculation ?

One last question: As the wavefunction is fittet to be continuous in it's 
value and slope at the edge of the MT there still might be a non-continuous 
behaviour in the second derivative - which would also be "transferred" to the 
density's second derivative. As far as I can see there is no way to avoid 
this problem as you can only use two constrains when solving the 
Schroedinger-Equation inside the spheres. Is there a possibility to avoid 
these possible artifacts in the Laplacian/ELF ?


Thank you again for any help!

Georg Eickerling



On Friday 28 November 2003 12:44, Peter Blaha wrote:
> > 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
> --------------------------------------------------------------------------
> 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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-- 
============================
Dipl.-Chem. Georg Eickerling
Universität Augsburg
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
Universitätsstr. 1
86159 Augsburg

E-Mail:	georg.eickerling at physik.uni-augsburg.de
Phone:	+49-821-598-3358
FAX:	+49-821-598-3227
WWW:	http://www.physik.uni-augsburg.de/cpm/
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