[Wien] WIEN2k 23.2

[delamora]

Gracias, Thank you, I will check it.

Pablo

________________________________
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<http://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<mailto: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
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