[Wien] semicore band ranges too large error

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Wed Dec 4 21:08:55 CET 2013

This check was introduced recently to detect ghost bands.
If this problem appears at the very beginning of the SCF iteration
for a new geometry then there is probably no problem of ghost bands.
This is just the starting density which is not good.

To avoid the stop of the calculation, in case.in2 set the value of
iqtlsave to 0.

F. Tran

On Wed, 4 Dec 2013, Torsten Weissbach wrote:

> Dear all,
> after switching to Wien2k_13, I frequently get the "semicore band ranges
> too large" error, often during relaxation. Though I can understand why
> that should not happen, can you explain what could have gone wrong that
> it appears and how the source of this error can be traced?
> Best regards,
> Torsten
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

More information about the Wien mailing list