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

[sufyan]

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 ****
>>
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>>
>>
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