[Wien] Regarding qtl-B error during calculations

[sandeep Kumar]

Dear Prof. Peter Blaha,

Thank you very much for quick response. I have a doubt. Actually, I have 6
P atom in case.struct and all P atom has -0.73 for the LO-energy of the P
atom. So, should I change it for all P atom in case.in1c. For your kind
information, the structure doesn't have  inversion symmetry. Below is the P
atoms details in case.in1c file.

These are for P atoms in case.in1c:

0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -0.73     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -0.73     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    1.00     0.0000 CONT 1
 0   -0.73     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -0.73     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -0.73     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30     0.0000 CONT 1
 0   -0.73     0.0010 CONT 1
 1    0.30     0.0000 CONT 1


Please suggest me. I would be thankful to you.

Thanks

Sandeep








On Fri, Sep 7, 2018 at 1:48 PM sandeep Kumar <sandeepk.phy at gmail.com> wrote:

> Dear Professor Peter Blaha and  WIEN2k Users,
>
> I am working on the electronic structure of NaCaPO4 and I found an error
> below during SCF calculations:
>
> Output of case.scf2:
>
>  QTL-B VALUE .EQ. ********** in Band of energy  -2.10465  ATOM=   14  L=  0
>     Check for ghostbands or EIGENVALUES BELOW XX messages
>     Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs  !!!
>
>
> :WARN : QTL-B value eq.******* in Band of energy  -2.10465  ATOM=   14
> L=  0
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> Output of case.scf1:
>
>      ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P 14
> :e__0014: OVERALL ENERGY PARAMETER IS    0.1000
>           OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0014: E( 0)=    0.5000
>              APW+lo
> :E0_0014: E( 0)=   -0.7300   E(BOTTOM)=   -1.270   E(TOP)= -200.000  2 -1
>  167
>              LOCAL ORBITAL
> :E1_0014: E( 1)=    0.1000
>              APW+lo
>
>
> I have used way what Prof. Peter Blaha and others suggested to resolve
> this problem earlier, still I could not able to resolve. In addition, the
> RMT for Na, Ca, P,  and O are 2.18, 2.18, 138 and 1.52, respectively.
>
> I really appreciate any advices that can help me to resolve this problem.
>
> Thanks in advance!
>
> Sandeep
>
>
>
> --
> Dr. Sandeep Kumar (Postdoctoral Research Fellow)
> Institute for Nanotechnology & Advanced Materials,
> Department of Chemistry,
> Bar-Ilan University, Ramat-Gan 52900, Israel
>
>

-- 
Dr. Sandeep Kumar (Postdoctoral Research Fellow)
Institute for Nanotechnology & Advanced Materials,
Department of Chemistry,
Bar-Ilan University, Ramat-Gan 52900, Israel
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