[Wien] L2main - QTL-B Error

[Peter Blaha]

How was the case.in1 file produced ? Did you change anything yourself ??

   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
  1    0.30      0.000 CONT 1
  1   -6.11      0.005 STOP 1
  0   -6.11      0.010 CONT 1
  0    0.30      0.000 CONT 1

It is very unusual that s and p states have the same energy-parameter (-6.11) ???

Shahid rasul schrieb:
> Dear Users
> 
> I am using Wien2k for calculation of electronic structure of LiFePO4. 
> When i start the cycle it stops and gives the following error.
> 
> *L2main - QTL-B Error
> 
> 
> 129.024u 3.886s 0:17.86 744.1%	0+0k 0+6872io 0pf+0w*
> 
> I have checked the Scf file and it shows the following error:
> 
> QTL-B VALUE .EQ. 8390.54042   in Band of energy   -6.11181   ATOM=    
> 3   L=  0
>     Check for ghostbands or EIGENVALUES BELOW XX messages
>     Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
> 
> 
> :WARN : QTL-B value eq.8390.54  in Band of energy  -6.11181   ATOM=    
> 3   L=  0
> :WARN : You should change the E-parameter in case.in1 or use -in1new switch
> 
> I have tried the FAQS and the manual to get rid of the error but could 
> not. Could you please help me out there. Please also find the 
> structure.in1 file as well. Thanks a lot.
> 
> SHAHID RASUL
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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