[Wien] ELF calculation

[Bon, Marta]

Tau is the kinetic energy density. It should be possible to print it out with Wien2K (but I don't understand how).
I think with lapw0, but again I am stuck with the preparation of the case.in0 file.


Marta

> -----Original Message-----
> From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Monday, June 11, 2018 12:48 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
> 
> * Bon, Marta <Marta.Bon at empa.ch> [2018-06-11 10:09:37 +0000]:
> > If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
> energy density).
> >
> > Is there anyone that can tell me how to print this quantity out? (Wien2K v.
> 13.1 PBE+U calculation).
> >
> > This is the section in the Critic2 manual for the ELF calculation:
> >
> > load rho.clmsum
> > load tau.clmsum
> > load as "0.348282306469781*$1^(-5/3)" n1 n2 n3
> > load as "0.125 * $g1^2 / $1" n1 n2 n3
> > load as "$1^(5/3) * ($2 - $4)" n1 n2 n3
> > load as "1/(1+$5^2)" n1 n2 n3
> > cube grid field 6 file elf.cube
> >
> > where n1, n2 and n3 are the number of points in the new grid.
> >
> Marta,
> 
> The load orders in critic2 are exactly that: load the files written by
> ither codes. In this case wien2k is the creator of data and critic2 uses
> the data. In our jargon (QTAIM speak) rho is the electron density, but I
> don't recognize right now what is tau for. Maybe are you trying to use
> \eta (the ELF common designation)?
> 
> With the "load as" orders you are manipilating algrebraically the
> properties. The $1 designates the data first read in (rho in your case)
> and (n1,n2,n3) defines the new grid you want to create with your data.
> 
> Alberto Otero-de-la-Roza is the genial programmer of the new capacities
> of critic2. He may add to my answer.
> 
> Good luck using critic,
>                       Víctor Luaña
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