[Wien] ELF calculation

[Laurence Marks]

Meta GGA's have been in Wien2k for I think at least a decade.

What exactly are you trying to do? If you want to see sections of the
kinetic energy density then, by hand, you can use lapw5 for real space and
(probably) lapw3 for reciprocal space. You will need to look in the UG and
ensure that you are using the correct normalizations.

If, somehow, you want critic2 to do something with it then you need to
create case.inm_vresp (just copy from case.inm) and run a single iteration
with a converged density to create the relevant case.vrespsum/up/dn files.

On Mon, Jun 11, 2018 at 6:54 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> At https://github.com/aoterodelaroza/critic2/blob/
> master/doc/user-guide.txt
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_aoterodelaroza_critic2_blob_master_doc_user-2Dguide.txt&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0sYGUIbhGzz1AlZTZCpwptGMlbSTSo2riKIQW1vDd0U&s=BXt7dvSmqQYoV6czdOq45IWbnZHvqvmK2DjZroyGNMA&e=>,
> 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/
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_updates_&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0sYGUIbhGzz1AlZTZCpwptGMlbSTSo2riKIQW1vDd0U&s=-1-IXIlwjXwaobfAeW_nfp4Md9SH12jgcGSE7dNJdTU&e=>
> ] 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
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_gsabo_WIEN2k-2DPatches_tree_master_17.1&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0sYGUIbhGzz1AlZTZCpwptGMlbSTSo2riKIQW1vDd0U&s=vTej_ew7uxsLzT8wNQnv55GnufMneEUlj65Ec0qdQNo&e=>
> ], wait until WIEN2k 18 is released [ https://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/msg17501.html
> <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg17501.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0sYGUIbhGzz1AlZTZCpwptGMlbSTSo2riKIQW1vDd0U&s=95T3kuUJtoQrdjeXxumZZlbGHzLTakf0U-IthfFuW4I&e=>
> ].
>
> 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
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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