[Wien] possible lapw2 -almd bug in Wien2k 19.1

[Marcus Ekholm]

Hi!

I believe there may be a bug connected to the new version of lapw2 when running in lapw2 -almd mode.
The variable lmax_to_dmft (hard coded to =3) is not passed from l2main to the new subroutine ALMDPrint. In ALMDPrint, lmax_to_dmft is declared implicitly as an integer. However, since this also assigns its value to 0, ALMDPrint will produce the wrong output in the case.almblm file, which in turn cannot be read by dmftproj.

I suggest lmax_to_dmft be declared in the qdmft module.


Best regards,
Marcus
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190918/e2aa3565/attachment.html>