[Wien] Ghostbands appear in Wien2k05 but not in Wien2k03, a problem of bcc Fe ?

[Martin Kroeker]

A quick comparison of the sources shows that the criteria for the STOP in lapw2 
have been tightened since wien2k-03: l2main.F of "WIEN2k_03 (Release 18/01/2003)" 
would abort for .gt.40 , while the current WIEN2k_05 will do so already for .gt.7 - 
this might be sufficient to completely prevent a calculation that used to
oscillate in the first few cycles before settling to a valid solution.
Perhaps that test needs to be combined with some other figure of merit to
still keep users from producing/publishing spurious results while allowing
more reasonable calculations to succeed ?

Martin
-- 
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg