[Wien] ELF calculation

[Gavin Abo]

At 
https://github.com/aoterodelaroza/critic2/blob/master/doc/user-guide.txt, 
there is:

* meta-GGA: xc(rho,grad,lapl,tau,idx)

where rho is the electron density expression, grad is its gradient, lapl 
is its Laplacian and tau is the kinetic energy density

In the WIEN2k 17.1 usersguide, there is on page 62 in the section "5.1.1 
Main execution script (x lapw)":

-vresp-> runs lapw2/mixer and creates case.vrespval/sum (TAU/meta-GGA)

The WIEN2k updates page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] has:

*VERSION_16.1: 1.12.2016 *

SRC_lapw0: new GGA and meta-GGA functionals

So maybe the kinetic energy density can be created using the -vresp 
switch.  However, it looks like it may not be possible with WIEN2k 13.1 
as it looks like the meta-GAA was not implemented until WIEN2k 16.1.

Might as well upgrade to WIEN2k 17.1 if that is the case, or perhaps to 
avoid many WIEN2k 17.1 patches [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ], wait until 
WIEN2k 18 is released [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17501.html 
].

On 6/11/2018 4:56 AM, Bon, Marta wrote:
> 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

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