[Wien] LAPW2: semicore band-ranges too large

[Peter Blaha]

Yes, worry !!

Why did you change iqtlsave in the first place ? It is not sace and ment 
only for special cases like very large pressure.

I guess you had spurious ghost bands and most likely the problems come 
form the small C sphere and the l=0 LO on Carbon.
Remove the C l=0 local orbital.

Am 25.09.2017 um 20:56 schrieb Luis Ogando:
> Dear Wien2k community,
> 
>     My system is a molecule (H, C and N) with vacuum along "y" and "z".
>     After optimizing the structure using only the Gamma point (large 
> cell) and iqtlsave = 0, I am trying to get the DOS using more k-points.
>     To do this, I turned iqtlsave on (iqtlsave=1) and I am getting the 
> message "LAPW2: semicore band-ranges too large". Should I worry about this ?
>     Thank you very much.
>     All the best,
>                      Luis
> 
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at 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.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------