[Wien] ELF calculation

[tran at theochem.tuwien.ac.at]

Having tau in a file similar to case.clmsum can not be done
that easily because:

1) case.vrespsum is not the complete tau. The complete tau is calculated
only in lapw0.

2) lapw0 can write tau in a file (case.r2v), but this option "tau" was
not yet implemented in WIEN2K_13 (but this would be very easy to do it).
Furthermore, case.r2v does not use the
same convention as case.clmsum, but the one from case.clmval
(I don't know if critic2 can work with both conventions).

3) Even by solving problems 1) and 2), the tau would be incorrect
for PBE+U.

F. Tran


On Monday 2018-06-11 14:48, Laurence Marks wrote:

>Date: Mon, 11 Jun 2018 14:48:30
>From: Laurence Marks <L-marks at northwestern.edu>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] ELF calculation
>
>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,
>      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 wit
>h Wien2K (but I don't understand how).
>I think with lapw0, but again I am stuck with the preparation of the case.in
>0 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.eduPartner of the CFW 100% program for gender
>equity, www.cfw.org/100-percent
>Co-Editor, Acta Cryst A
>
>