[Wien] Regarding qtl-B error during calculations

[Peter Blaha]

You provide all info necessary for the correction, so this should be easy:

1) The qtl-b comes from atom 14, l=0
2) atom 14 is P, and for l=0 there are 2 lines, i.e. a regular APW and a 
local orbital.

3) As mentioned earlier, the energies for them must not be too similar 
(for a small sphere like yours, "too similar" even means 0.5 and -0.7)

4) The qtl-b eigenvalue is at -2.1, much lower then the used lo-energy 
(-0.7)

5) Why is the lo-energy so high ? Because of the small sphere it cannot 
find E-top, so is using the value provided in case.in1.

--> Solution: Edit case.in1 and put -2.1 instead of -0.73 for the 
LO-energy of the P atom.

After selfconsistency has been reached, check where the P-s eigenvalues 
are and eventually "correct" the case.in1 file.

Regards

On 09/07/2018 12:48 PM, sandeep Kumar 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
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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