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

[Kevin Jorissen]

Hi Hajar,

I've never tried this system, but a quick comment on very troublesome cases:
* Make sure to have the recent wien2k version as the mixer gets better with
every release.
* You can try to first converge the supercell in the ground state (without
core hole), converge SCF, then add the core hole, remove *broy*, go again.
Or even (from that point) add the core hole incrementally, e.g. first use
0.3 or 0.5 core hole, converge, then go to full.
* Check the results of the in1new, e.g. make sure you don't have 2 basis
functions with nearly the same energy as it may lead to errors.

All in all I'd think ZnO should be very possible to calculate.

Cheers,

Kevin



On Mon, Oct 6, 2014 at 6:05 PM, Hajar Nejati <hajar.nejatipoor at yahoo.com>
wrote:

>
>
> Dear wien2k users and developers
>
>
>  I want to calculate *Zn K-edge* ELNES of the *ZnS (both bulk and
> nanosheet)*
>  For the scf of bulk (without supercell), 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.  All
> recommendations about solving 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.
>
> It is worthwhile to mention that a similar error occurred for *Zn K-edge*
> in supercell of the bulk of *ZnO*, already.
> I removed it by setting the separation energy between core and valence
> states to *-6.4 Ryd*. This setting results to change the basis set in the
> ZnO.in1c.
>
> But, this solution did not work for *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 calculate its 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 BASIS SET 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 FOR ATOM  Zn2
> :e__0002: OVERALL ENERGY PARAMETER IS    0.6000
>           OVERALL BASIS SET 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 for helping:
>
>         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 separate low and high energystates:   -0.28557
>
>
> :NOE  : NUMBER OF ELECTRONS          =1296.000
>
> *:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5086780235*
> :GMA  : POTENTIAL AND CHARGE 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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