Hmm. I can verify the problem. The question is: it nonmagnetic bcc Fe an exception ? Does this happen for any "more-atomic" unit cells, which one would use in usual research work ?? At least in my tests the new setting is a good compromise and in particular with the dynamic range it is much more flexible then the old fixed value.
I'm reluctant to follow this suggestion because of large scale computations, where the vector-files can grow to extremely large sizes and a larger Emax makes these files even larger. Am 27.06.2013 18:25, schrieb Stefaan Cottenier:
The determination of Emax in case.in1 seems to have been changed from a fixed value at 2.5 Ry to a dynamic value determined as E_fermi plus a default 1.5 Ry: K-VECTORS FROM UNIT:4 -10.0 1.5 18 emin / de (emax=Ef+de) / nband This 1.5 Ry might be too small, as it makes reappear inconveniences that had disappeared when the old fixed default of 1.5 Ry was increased to 2.5 Ry. For instance, the DOS of non-magnetic bcc-Fe is calculated only up to E_Fermi (=0.62 Ry). Increasing the default 'de' to 2.0 (?) would prevent this. Stefaan _______________________________________________ Wien mailing list Wien@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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@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
