[Wien] WIEN2k 23.2

[Laurence Marks]

There is a brief mention on p71 of the UG, which is a bit condensed. So,
some details.

As has been stated many times on this list, the appropriate RKMAX depends
upon the RMT & the desired accuracy. In addition, the k-mesh should be that
which gives an appropriate density in reciprocal space. Also gmax should be
different for small RMTs such as H.

The new init_lapw in the default batch mode attempts to set reasonable
numbers by checking the RMTs and the cell size. You can adjust this using
-prec X as described in the UG.

The old 7 & 1000 was never "right".

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Jul 17, 2023, 13:43 delamora <delamora at unam.mx> wrote:

> In this version there are changes, where I can find about them?
> For example, in
> Gd_1.25 Sr_0.75 Ni O_4
> after "init" I got
>
> R-MT*K-MAX=5.96
>
> GdSrNiO4-3.klist;
>         1       2       2       7      28  8.0 -7.0  1.5       147 k, div:
> (  7  7  2)
>          2         2         6         7        28  8.0
> ****
>         16        14        14         7        28  2.0
> END
> ----
> is 5.96 and 147 a good quality calculation?
> Before I thought it was 7 and 1000
>
> Saludos
>
> Pablo
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230717/774f03c8/attachment.htm>