[Wien] eigenstates issue for -SO calculations

[Dr. K. C. Bhamu]

Dear Wien2k Experts and users,

I want to see effect of -SO on a d state of Cs in a structure (there are
different structure too where I have other heavy elements) with Wien2k_18.2.

To be at safe side one can optimize the EMAX value to include sufficient
number of "eigenstates".

When I go from 5 to 5.5, 6.0 or 6.5 Ryd then in some case I do not see any
warning for 5 and 5.5 Ryd while in some case I see that warning for 5.5Ryd.
I did not observe any warning at EMAX 5Ryd for my cases.

The warning is about QTL-B error.


But I do not see this warning for my other optimization parameters of any
scf/band calculations.

For this particular case I EMAX 5.0 Ryd is converging without any warning
while EMAX5.5 is giving QTL-B warnings. However the scf converges.

So my concern is: The range of EMAX at which I am getting warning is the
maximum limit or I should try to adjust structural parameters to eliminate
this error?

P.S.:If I do so then I need to re-do all the calculations. Also, if it is
necessary to adjust the structural parameters to eliminate this warning
from EMAX calculations then before doing all the calculation one should
check EMAX convergence so that rest calculation can be done without any
warnings.

The difference between scf  is 2meV for EMAX 5 and EMAX 5.5 Ryd while no
warning at EMAX 5 and warning appears at EMAX 5.5.

Any advice will be helpful.

Thanks and regards

Bhamu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181006/c341acdf/attachment.html>