[Wien] L2main - QTL-B Error

Shahid rasul srjurir at gmail.com
Tue Jul 28 07:14:04 CEST 2009


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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WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -3.50      0.005 STOP 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -6.50      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.97      0.005 STOP 1
 2    0.30      0.010 CONT 1
  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
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4  -13.0       2.0   126   emin/emax/nband #red


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