[Wien] Zn K-edge with QTL-B Error and Select error

[Hajar Nejati]

Dear wien2k users and developers
        
       
 I want to calculate Zn K-edge ELNESof the ZnS (both bulk and nanosheet)

 For the scf of bulk (withoutsupercell), I have no problem. The scf run successfully.       
      
When I want to use core-hole approximation (for Zn 1s ELNES) in the both  bulk and nano-sheet supercells of ZnS,the L2main - QTL-B Error (and sometimes select error) appears for both calculations.  Allrecommendations about solving this error listed in mailing list and FAQ couldnot solve this error in my case!!! Such as reducing the mixing factor, removingthe local orbital in zno.in1c, or using the switch -in1new.


 
It is worthwhile to mention that asimilar error occurred for Zn K-edge in supercell of the bulk of ZnO,already.

I removed it by setting the separationenergy between core and valence states to -6.4 Ryd. This setting resultsto change the basis set in the ZnO.in1c.


 
But, this solution did not workfor ZnS ELNES (in both bulk and nanosheet supercells). 
 

By attention to the WIEN2k-FAQ:QTL-B page, seems that error is concerned to the Zn atom that I want to calculateits ELNES!! It is obvious in the case.scf1 (bold line):

----------------------------------------------------------------------------------------------

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1       

:e__0001: OVERALL ENERGY PARAMETER IS    0.6000

          OVERALL BASISSET ON ATOM IS LAPW

:E1_0001: E( 1)=    0.6000

             APW+lo

:E1_0001: E( 1)=  -0.0867   E(BOTTOM)=   -1.098  E(TOP)=    0.925  2 3   662

             LOCAL ORBITAL

:E2_0001: E( 2)=    0.6000  E(BOTTOM)=    0.196   E(TOP)= -200.000  1 -1   97

             APW+lo

:E0_0001: E( 0)=    0.6000

             APW+lo


 
          ATOMIC SPHERE DEPENDENT PARAMETERS FORATOM  Zn2       

:e__0002: OVERALL ENERGY PARAMETER IS    0.6000

          OVERALL BASISSET ON ATOM IS LAPW

:E1_0002: E( 1)=    0.6000

             APW+lo

:E1_0002: E( 1)=  -5.5814   E(BOTTOM)=   -5.588  E(TOP)=   -5.575  2 2   116

             LOCAL ORBITAL

:E2_0002: E( 2)=  -0.2284   E(BOTTOM)=   -0.348  E(TOP)=   -0.109  0 0   182

             APW+lo

:E0_0002: E( 0)=    0.6000

             APW+lo

---------------------------------------------------


 
        
    I list the case.scf2 forhelping:
       
        zns.scf2:
--------------------------------------------------------------------------------------------------

:GAP  : -99999.   Ry = -9999.    eV  (metallic )

         Bandranges (emin - emax) and occupancy:

:BAN00648: 648   0.494479    0.515537  1.49104788

:BAN00649: 649   0.495724    0.516119  0.25151482

:BAN00650: 650   0.495724    0.519231  0.21989149

:BAN00651: 651   0.501159    0.520273  0.10315842

:BAN00652: 652   0.504336    0.526340  0.02506537

:BAN00653: 653   0.504336    0.529920  0.02544533

:BAN00654: 654   0.506316    0.531017  0.00655080

:BAN00655: 655   0.506946    0.539178  0.00294335

:BAN00656: 656   0.506946    0.553448  0.00344061

:BAN00657: 657   0.507261    0.555501  0.00189366

:BAN00658: 658   0.508108    0.560361  0.00026090

:BAN00659: 659   0.515953    0.560972  0.00000000

:BAN00660: 660   0.517677    0.561383  0.00000000

:BAN00661: 661   0.517677    0.562859  0.00000000

:BAN00662: 662   0.523404    0.563617  0.00000000

:BAN00663: 663   0.523404    0.563832  0.00000000

        Energy to separatelow and high energystates:   -0.28557


 

 
:NOE  : NUMBER OFELECTRONS          =1296.000


 
:FER  :F E R M I - ENERGY(TETRAH.M.)=   0.5086780235

:GMA  : POTENTIAL ANDCHARGE CUT-OFF  12.00 Ry**.5

-----------------------------------------------------------------------------------------------------



 Please help me for this error. How can I remove this error?
       
Any help can be useful. 
     
        
      

   Thanks

 Hajar Nejati

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