[Wien] Regarding qtl-B error during calculations

[Peter Blaha]

Of course, you do it for all your P atoms.

On 09/07/2018 02:12 PM, sandeep Kumar wrote:
> 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.

> 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 
> <mailto: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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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