[Wien] :RTO not present in case.scf (WIEN2k 13.1)

[Laurence Marks]

The line is new -- it did not seem sensible (to me) to calculate :RTO
when atom positions are changing, only when converging a density. (I
was trying to minimize output a little.) This can be changed (i.e.
comment out the if statement and corresponding endif) if people want
it.

On Mon, Oct 14, 2013 at 7:03 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> If SRC_mixer/mixer.F of Wien2k 13.1 is opened in a text editor, it looks
> like :RTO is printed by line 795.
>
> Line 792 seems new:
>
> if(.not.useatoms)then
>
> This if statement looks like it might not allow printing of :RTO for certain
> mixing algorithms:
>
> MSRxa, where x = 1 or 2
> MSECa
> MSECb
>
> :RTO is likely printed for any of the other algorithms (described in the UG
> or SRC_mixer/README_6.0.pdf) set in case.inm.
>
> On 10/14/2013 2:35 PM, Yamiel Abreu Alfonso wrote:
>
> Hello WIEN2k Users:
>
>  I am using WIEN2k 13.1 to calculate hyperfine parameters in semiconductors
> samples and I use the related values outputs:
>
> :EFG
>
> :ETA
>
> :HFF
>
> :RTO
>
>  I recently updated to the last WIEN2k version (13.1) and the parameter :RTO
> is not present in the case.scf file after a complete SCF calculation.
>
>  Did that parameter name change?
>
>  I should set other options to get that parameter value?
>
>  I checked the UserGuide and it is still mentioned in the section "4.4 The
> “history“ file case.scf".
>
> :RTOxx  Density for atom xx at the nucleus (first radial mesh point)
>
>  So, it is strange that is not present in the case.scf file.
>
>  Any comment or answer is really appreciated.
>
>  Best regards.
>
>  Yamiel.
>
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi