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 <pbl...@theochem.tuwien.ac.at>
*To:* A Mailing list for WIEN2k users <wien@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: bl...@theochem.tuwien.ac.at <mailto:bl...@theochem.tuwien.ac.at>
WWW:
http://info.tuwien.ac.at/theochem/
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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: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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