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

[Gerhard Fecher]

Hi Martin
thanks for the fast reply,
I think I go to change the code, to have at least a Version to be used in the critical cases.
I have some type of "private" versions anyway. Maybe Peter can include later some hidden option to get rid of the problem.

I just was working during travel on a Computer with only the latest Version, and was not able to check the old Version that one of my students found to work with Fe for changes.

Ciao Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Martin Kroeker
Gesendet: Do 08.12.2005 12:20
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Ghostbands appear in Wien2k05 but not in Wien2k03, a problem of bcc Fe ?
 
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

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