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

[Hajar Nejati]

Dear Dr. Jorissen
I attached zno.strcuct, zno.in1c, zno.in2c, zno.inc and zno.inm for corehole in the unit-cell.
Can you cheak my input files and help what is wrong?
Thank you for your help


________________________________
 From: Kevin Jorissen <kevinjorissenpdx at gmail.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, August 26, 2014 1:20 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
 


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
>
>
>
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


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