[Wien] L2main - QTL-B Error

[Shahid rasul]

Dear Users

I am calculating electronic structure of LiFePO4 in spin polarization mode.
I tried many times but i could not get through the scf cycle. It always show
L2main - QTL-B Error .

case.scf2up shows it just like that:

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.43929

QTL-B VALUE .EQ. **********   in Band of energy   -3.43059   ATOM=    3
L=  0
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!

The fermi energy is already close to linearization with the default energy
in Case.in1 which is 0.3 Ry. I also changed the value to 0.23 Ry which is
about 0.2 below the fermi energy but same problem occurs. I have checked the
scf.1 file also but could not figure out the problem.

Here is the case.in1 file.

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   -3.45      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   -6.46      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.96      0.005 STOP 1
 2    0.30      0.010 CONT 1
  0.20    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 1    0.20      0.000 CONT 1
 1   -8.81      0.005 STOP 1
 0   -0.79      0.010 CONT 1
 0    0.20      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -1.53      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   -1.53      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   -1.53      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   253   emin/emax/nband

I tried almost everything which is described in FAQs but could not solve the
problem. Can any one help?

P.S: Please find the attached files of case.structure,case.in1 and
case.scf2up

regards,

SHAHID RASUL
Doctoral Student
Department of Materials Engineering
Mob:+81-80-3435-1632
George Carlin<http://www.brainyquote.com/quotes/authors/g/george_carlin.html>
- "Electricity is really just organized lightning."
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