This new test (v 13.1) checks for ghostbands, which otherwise would go through without notice. I consider it a VERY important check and in almost all cases it is a severe problem.
It has the same origin as the STOP due to "QTL-B too large", namely unphysical ghostbands. Ghostbands occure for two reasons: a) the energy parameters are not set properly. This means most of the time that the wien2k-defaults for your system (mainly due to the required RMT values or due to a particular charge transfer) are not good. In most cases it comes because for ONE atoms there are 2 expansion energies for the same "l", and these energies are too close. b) The sphere sizes are too different. This happens in particular when a cation (like your Na or Ca) has too large spheres compared to H, O, B. Often such ghostbands appear for (partly) converged calculations. Thus for your case, I suggest you reduce your large spheres (Na, Ca ??) by eg. 0.3 bohr (I can't be more specific since I don't know any details). Am 05.12.2013 06:51, schrieb Bing Zhou:
Dear all, "LAPW2: semicore band-ranges too large, possible ghost band" occurred at the 15th SCF for the mineral
ulexite (NaCa[B5O7(OH)4]H2O), so my question is: does such an error will affect the NMR calculations for this mineral?
Best wishes, Bing -------------------------------------------- On Wed, 12/4/13, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote: Subject: Re: [Wien] semicore band ranges too large error To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Received: Wednesday, December 4, 2013, 3:08 PM 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@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 > _______________________________________________ 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 _______________________________________________ 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
