[Wien] Regarding qtl-B error during calculations

[sandeep Kumar]

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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