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

[Gavin Abo]

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".
>
> :RTOxxDensity 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.
>

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