[Wien] L2main-QTL-B Error : MoS2

[Hong Jiang]

Hi, Jack,
Maybe you can also try reducing the RMT for Mo.
My experiences seem to show that for in many cases adjusting the 
linearization energy is not enough to reduce the QTL-B values.
Reducing RMT from its default value can help to solve the ghost-band 
problem. 

Good luck,
  Hong

jack lory wrote:
> 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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