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, [email protected] <[email protected]> wrote: Subject: Re: [Wien] semicore band ranges too large error To: "A Mailing list for WIEN2k users" <[email protected]> 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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
