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

[Bing Zhou]

Hi Peter,
Many thanks for the clarifications!
The Rmt for Ca is 2.25 while 0.65 for H, such a difference is way too large? anyways, I will do as you suggested.
Best wishes,
Bing

PS: I attach the STRUCT file for your information. 

--------------------------------------------
On Thu, 12/5/13, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

 Subject: Re: [Wien] the error of "semicore band ranges too large" and NMR calculations
 To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
 Received: Thursday, December 5, 2013, 2:04 AM
 
 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, 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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 -- 
 -----------------------------------------
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 -----------------------------------------
 _______________________________________________
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
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