[Wien] L2main-QTL-B Error : MoS2

[jack lory]

Dear Users

Working MoS2 structure, I faceted this error:
Command : runsp_lapw -ec 0.00001
LAPW0
LAPW1
LAPW1
L2main-QTL-B Error

FERMI  - ENERGY( TETRAH.M.) =  0.04853
QTL-B VALUE .EQ. 305.52496 in band of energy 0.00000

I searched mailing list and found some advice from Pr. Blaha but problem was not solved.
I had done this works:
1) changing default Etriel 0.3 to 0.8 and 0.1 in MoS2100.in1 (Reff : Pr. Blaha)
2) using runsp_lapw -in1orig -ec 0.00001 (Reff : Pr. Blaha)
3) changing RMT*KMAX from 7 to 5.5 
4) changing lstart from -6.0 Ry to -8.0 Ry 
    and optimizing RMT for avoiding " core-leakage"(Reff : Pr. Blaha)

Would you Please to tell me how overcome this error?

Reagardly.

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
MoS2100.in1c

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.46      0.005 STOP 1
 1   -2.51      0.010 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.010 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.46      0.005 STOP 1
 1   -2.51      0.010 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.010 CONT 1
. 
.
.
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.03      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   -1.03      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       1.5      emin/emax window

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^


       
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