[Wien] no energy limits found for l=0

[Saba Sabeti]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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