[Wien] QTL-B error for Zn K-edge ELNES
Kevin Jorissen
kevinjorissenpdx at gmail.com
Tue Aug 26 20:19:40 CEST 2014
Using "-1.0" is correct.
I tried the files and the amount of charge that sloshes around is just
enormous ... Maybe there's a way of getting it to converge, but I think
you need a supercell for ZnO EELS anyway, so I'd recommend getting a 2x2x2
supercell started and seeing if that converges normally.
Cheers
Kevin
On Tue, Aug 26, 2014 at 9:16 AM, Hajar Nejati <hajar.nejatipoor at yahoo.com>
wrote:
> 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
> >
> >
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
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> >
> >
> >
> >
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>
>
> >
> >
> >
> >
> > _______________________________________________
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