[Wien] the error of "semicore band ranges too large" and NMR calculations

[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, tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at> wrote:

 Subject: Re: [Wien] semicore band ranges too large error
 To: "A Mailing list for WIEN2k users" <wien at 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
 >
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