[Wien] Regarding qtl-B error during calculations

[sandeep Kumar]

Thanks a lot dear Prof. Blaha! I will try and let you know.


On Fri, Sep 7, 2018 at 3:12 PM sandeep Kumar <sandeepk.phy at gmail.com> 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.
>
> 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
>


-- 
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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