[Wien] QTL-B error for Zn K-edge ELNES
Hajar Nejati
hajar.nejatipoor at yahoo.com
Tue Aug 26 18:16:29 CEST 2014
Dear McDermott
Thanks for your help.
As there is in the page 122 of the latest version of wien2k user's guide, for core hole approximation, I set -1.0 in the case.inm because I have not neutralized the bulk of the ZnO by additional valence electron. are you sure about you comment? can you explain it?
As you recommended, I use the super cell for Zn K ELNES.
________________________________
From: McDermott Eamon John Gordon <eamon.mcdermott at tuwien.ac.at>
To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, August 26, 2014 4:21 AM
Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES
You should use an "extra electron charge" of 1.0 in case.inm when
removing a core electron, not -1.0 as you have. Currently you are
effectively removing two electrons from the system (the core and a
background charge).
I would also recommend using a supercell when doing a core hole
calculation. I have had experience in the past with QTL-B errors when a
core hole is not sufficiently isolated.
Regards,
--
Eamon McDermott, M.Sc.
Institute of Materials Chemistry, TU Wien
eamon.mcdermott at tuwien.ac.at
Office: +43 (1) 58801-165304
Scheduling: http://doodle.com/eamon.mcdermott
On Tue, 2014-08-26 at 04:12 -0700, Hajar Nejati wrote:
> 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
>
>
>
>
>
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>
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