[Wien] QTL-B error for Zn K-edge ELNES

[Kevin Jorissen]

In recent versions of WIEN such a large version of QTL-B almost always
indicates an error in the input files.  Case.struct is likely fine since
the ground-state calculation works fine.  There may be a problem with the
core hole?  Are you sure that case.struct, case.inc, and case.in2(c) match?


Cheers,


Kevin Jorissen



On Mon, Aug 25, 2014 at 6:20 AM, Hajar Nejati <hajar.nejatipoor at yahoo.com>
wrote:

>
>  Dear wien2k users and developers
>
>  I want to calculate Zn K-edge ELNES of the bulk wurtzite ZnO. For
> calculating the ELNES of bulk without core-hole approximation, I have no
> problem. The scf run succesfully as well as ELNES.
> for core-hole, I set in the structure:
>
>  spacegroup=156 (P3m1)
> Zn1 1/3 2/3 0 RMT=2.2
> Zn 2/3 1/3 0.5 RMT=2.2
> O 1/3 2/3 0.383 RMT=1.3
> O 2/3 1/3 0.883 RMT=1.3
> ---------------------------------------
> I labled one of the Zn atoms to 1, for core-hole calc. spacegroup changes
> from 186(p63mc) to 156 (p3m1)
> ---------------------------------------
>
>  When I want to use corehole approximation (for Zn 1s ELNES) in the bulk
> of wurtzite ZnO, the L2main - QTL-B Error appears. All recommendations
> about the solve of this error listed in mailing list and FAQ could not
> solve this error in my case!!! such as reducing the mixing factor, removing
> the local orbital in zno.in1c, or using the switch -in1new.
>
>  I listed zno.scf2 and zno.scf1 in below:
>
>  zno.scf2:
> ================================
>
>  QTL-B VALUE .EQ. 62.71953 in Band of energy -0.42747 ATOM= 1 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. 62.72 in Band of energy -0.42747 ATOM= 1 L= 0
> :WARN : You should change the E-parameter for this atom and L-value in cas
>
>  ================================
>
>  zno.scf1
> ================================
>
>
>  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1
> :e__0001: OVERALL ENERGY PARAMETER IS 0.9383
>  OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0001: E( 2)= 0.9383 E(BOTTOM)= 0.405 E(TOP)= -200.000 1 -1 113
>  APW+lo
> :E0_0001: E( 0)= 0.9383
>  APW+lo
>
>  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn
> :e__0002: OVERALL ENERGY PARAMETER IS 0.9383
>  OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0002: E( 2)= 0.0971 E(BOTTOM)= 0.012 E(TOP)= 0.182 0 0 189
>  APW+lo
> :E0_0002: E( 0)= 0.9383
>  APW+lo
>
>  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
> :e__0003: OVERALL ENERGY PARAMETER IS 0.9383
>  OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0003: E( 0)= -1.4600 E(BOTTOM)= -3.138 E(TOP)= -200.000 1 -1 285
>  APW+lo
> :E0_0003: E( 0)= 0.9383
>  LOCAL ORBITAL
> :E1_0003: E( 1)= 0.9383
>  APW+lo
> ...and so on
> ================================
>
>
>  by attention to the WIEN2k-FAQ: QTL-B page, seems that error is
> concerned to the Zn 1s orbital (Atom 1 L 0) that I want to calculate its
> ELNES!!
>
>  Please help me for this error
> Thanks
>
>
>
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