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

[Ghosh SUDDHASATTWA]

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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