[Wien] no energy limits found for l=0

[Peter Blaha]

If you are claiming you can run with RKmax 8, but not with 9, there are 
only 2 ways:

used only RKmax=8

set the sphere sizes better.

But without details nobody can help.

PS: Who says that for the bandstructure of topological half-heuslers 
RKmax=9 is needed ???

Rkmax is a function of the type of atom (and of the property/accuracy 
you want to investigate), but not of a crystal structure.

On 06/27/2013 11:46 AM, Saba Sabeti wrote:
> Dear Dr. Blaha,
> Thanks for your consideration and reply,
> Yes, I'm calculating the band structure of some topological
> half-heuslers that as far as I know for them RKmax=9 (at least) is needed.
> Do you think is there any other way for removing the error instead of
> reducing RKmax?
> regards
> --Saba
>
> ------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Wednesday, 26 June 2013, 23:33
> *Subject:* Re: [Wien] no energy limits found for l=0
>
> Are you sure you need RKmax=9 ???
>
> For cells with very different RMTs for different atoms this may lead to
> QTL-B errors.
>
> On 06/26/2013 08:05 PM, Saba Sabeti wrote:
>  > Dear all users,
>  > Greetings,
>  > I would be so thankful if you guide me in solving my problem.
>  > I have encountered to this error :***FORTRAN STOP L2main- QTL-B*, while
>  > running scf of a topological supercell considering SO coupling
>  > I could remove it by reducing mixing factor from 0.2 to 0.1, while
>  > running the scf again, this time I encountered another error in cycle 4
>  > that shows this one:
>  > *no energy limits found for l=0*
>  > Although this error also is removable via reducing RKmax from 9 to 8,
>  > since I need it to be 9, let me now if there is any other way to remove
>  > this error?
>  > best regards
>  > --Saba
>  >
>  >
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> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> 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 <mailto:blaha at theochem.tuwien.ac.at>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
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    WWW: 
http://info.tuwien.ac.at/theochem/
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