[Wien] L2main - QTL-B Error with spin-orbit caluclation

[Laurence Marks]

Please be more specific:
1. What RMTs (all atoms)?
2. What RKMAX?
3. What linearization energies?
4. Which states are being searched versus fixed?
5. What version?
6. Which states are semi-core?
7. Which states are giving ghost-bands?
8. Why are you using 2.1 when you already have converged results?

I suspect that you have tails of the O-atoms within the Mn RMT giving
ghost-bands for the Mn d-states, but at the moment I am only guessing;
without more information anyone trying to help you is just guessing.

2012/2/18 sufyan <sufeer03 at gmail.com>:
> thank for your replay
> i try to calculate the energy of s-o for different RMT of the ion 3d which
> in case LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged
> very well for the value 1.9  but for the value 2.1  runsp_lapw converged
> but    runsp_lapw -so give this error
>
> 2012/2/18 Laurence Marks <L-marks at northwestern.edu>
>>
>> This may not be the issue.
>>
>> What RMTs did you change to - please provide this information.
>>
>> Unless you are an expert it may not be good to change them yourself, it is
>> easy to do it wrong.
>>
>> ---------------------------
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought"
>> Albert Szent-Gyorgi
>>
>> On Feb 17, 2012 9:46 PM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>
>> wrote:
>>>
>>> Do
>>>
>>> Grep –e:WARN case.scf
>>>
>>>
>>>
>>> Try to use the –in1ef switch before you use –so switch in your scf cycle
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> ________________________________
>>>
>>> From: wien-bounces at zeus.theochem.tuwien.ac.at
>>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sufyan
>>> Sent: Friday, February 17, 2012 11:14 PM
>>> To: A Mailing list for WIEN2k users
>>> Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation
>>>
>>>
>>>
>>> Dears developers and users,
>>>
>>> I did my calculation for my case" peroveskite" with the RMT of the wien2k
>>> i used the same steps like in the user guide :
>>>        ( run[sp]_lapw  , save_lapw case_nrel , initso_lapw and then
>>> run[sp]_lapw -so ) and it work very well.
>>> when i want calculate for another RMT of (3d atom) , the calculation has
>>> done very well up to (( run[sp]_lapw  , save_lapw case_nrel , initso_lapw )
>>> but  I have this problem when i run runsp_lapw -so :
>>>
>>>  LAPW0 END
>>>  LAPW1 END
>>>  LAPW1 END
>>> LAPWSO END
>>> L2main - QTL-B Error
>>>
>>> >   stop error
>>>
>>>
>>> Thank you for helps.
>>>        Sincerely,
>>>    sufyan Naji
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
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>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi