Re: [Wien] Bader

[delamora]

Thank you, I will

Pablo


Try looking in the lecture notes on the W2k page. I am sure you will find a 
Based exercise.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Mar 21, 2020, 20:26 delamora 
mailto:delam...@unam.mx>> wrote:
Dear WIEN2k community
I want to do bader analysis, but I find the usersguide difficult to use for the 
case.inaim;
The usersguide gives two very different inputs, with "CRIT" or "SURF" in the 
first line
Are these the only options? What do they mean?
The first case has 5 lines and the second has 8
These lines are not explaines.

There is supposedly ".../SRC aim/Notes.txt", but I did not find it in last two 
WIEN2k versions, there is only "bader.ps", but it does not 
deal in explaining the use of "aim"

So I need help to find how to run the aim package and how to read the results

Cheers

Pablo
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Re: [Wien] TELNES calculation

[Ali Baghizhadeh]

Thank you Pavel. I will do accordingly.

Best regards

Ali


From: Wien  on behalf of Pavel 
Ondračka 
Sent: 24 March 2020 10:38:44
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] TELNES calculation

Dear Ali,

please do core holes only for atoms with multiplicity 1 (otherwise you
add multiple core hole at once, and you will get interaction between
them, which is what you want to avoid with the supercell in the first
place)! Just name (number) one oxygen atom for every non-equivalent
oxygen position, so that the symmetry is reduced as needed. Than of
course you do the core hole and TELNES calculations just for the named
atoms and sum the spectra with weights according to the correct
multiplicities.

Best regards
Pavel

On Tue, 2020-03-24 at 07:37 +, Ali Baghizhadeh wrote:
> Dear Prof. Blaha
> Thank you very much. I did create supercell (2x2x1) and I am using
> LDA+U. Again some oxygen have multiplicity of 3, which may result in
> increase in the intensity of that specific oxygen. Currently I do
> non-spin polarized calculations, but I wish to introduce AFM state in
> the cell, on Fe ions. As oxygen is non-magnetic, I do not know how
> much the spin state of Fe ions will affect the TELNES spectra?
>
> Best regards
> Ali
> From: Wien  on behalf of
> Peter Blaha 
> Sent: 24 March 2020 07:05:43
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] TELNES calculation
>
> ad 1) no case.inm has no effect on telnes. It is used only during
> run_lapw.
> ad 2) Yes, you should do the calculations for all non-equivalent O
> atoms
> and sum the results including their multiplicity. (at least when you
> see
> some differences in their corresponding DOS).
>
> What you did not mention: You should create a supercell and create
> the
> core holes in the supercells. Please read the corresponding
> literature
> (or the XAS/TELNES sections in the UG and in our workshop lectures).
>
> And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for
> these calculations.
>
> Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
> > Dear WIEN2k users
> >
> > I am trying to calculate the K-edge of oxygen in h-LuFeO3 using
> TELNES
> > program. I have two questions regarding a structure having few
> oxygen
> > ions of different Wyckoff positions and multiplicity. For K-edge
> oxygen
> > calculation, I assume we change the occupancy of specific oxygen
> in
> > case.inc and add an electron to background in case.inm to run SCF.
> >
> > 1- After SCF convergence and before TELNES, should we modify
> > again case.inm and remove the additional background electron or
> not?
> >
> > 2- Should we repeat SCF calculation for all non-equivalent oxygens
> in
> > the structure and sum spectra of all oxygens, to represent the
> > experimental spectrum?
> >
> > Thank you in advance.
> >
> >
> > Ali Baghi zadeh
> >
> >
> > ___
> > Wien mailing list
> > Wien@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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Re: [Wien] TELNES calculation

[Pavel Ondračka]

Dear Ali,

please do core holes only for atoms with multiplicity 1 (otherwise you
add multiple core hole at once, and you will get interaction between
them, which is what you want to avoid with the supercell in the first
place)! Just name (number) one oxygen atom for every non-equivalent
oxygen position, so that the symmetry is reduced as needed. Than of
course you do the core hole and TELNES calculations just for the named
atoms and sum the spectra with weights according to the correct
multiplicities.

Best regards
Pavel

On Tue, 2020-03-24 at 07:37 +, Ali Baghizhadeh wrote:
> Dear Prof. Blaha
> Thank you very much. I did create supercell (2x2x1) and I am using
> LDA+U. Again some oxygen have multiplicity of 3, which may result in
> increase in the intensity of that specific oxygen. Currently I do
> non-spin polarized calculations, but I wish to introduce AFM state in
> the cell, on Fe ions. As oxygen is non-magnetic, I do not know how
> much the spin state of Fe ions will affect the TELNES spectra?
> 
> Best regards
> Ali
> From: Wien  on behalf of
> Peter Blaha 
> Sent: 24 March 2020 07:05:43
> To: wien@zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] TELNES calculation
>  
> ad 1) no case.inm has no effect on telnes. It is used only during
> run_lapw.
> ad 2) Yes, you should do the calculations for all non-equivalent O
> atoms 
> and sum the results including their multiplicity. (at least when you
> see 
> some differences in their corresponding DOS).
> 
> What you did not mention: You should create a supercell and create
> the 
> core holes in the supercells. Please read the corresponding
> literature 
> (or the XAS/TELNES sections in the UG and in our workshop lectures).
> 
> And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for 
> these calculations.
> 
> Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
> > Dear WIEN2k users
> > 
> > I am trying to calculate the K-edge of oxygen in h-LuFeO3 using
> TELNES 
> > program. I have two questions regarding a structure having few
> oxygen 
> > ions of different Wyckoff positions and multiplicity. For K-edge
> oxygen 
> > calculation, I assume we change the occupancy of specific oxygen
> in 
> > case.inc and add an electron to background in case.inm to run SCF.
> > 
> > 1- After SCF convergence and before TELNES, should we modify 
> > again case.inm and remove the additional background electron or
> not?
> > 
> > 2- Should we repeat SCF calculation for all non-equivalent oxygens
> in 
> > the structure and sum spectra of all oxygens, to represent the 
> > experimental spectrum?
> > 
> > Thank you in advance.
> > 
> > 
> > Ali Baghi zadeh
> > 
> > 
> > ___
> > Wien mailing list
> > Wien@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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Re: [Wien] TELNES calculation

[Ali Baghizhadeh]

Dear Prof. Blaha

Thank you very much. I did create supercell (2x2x1) and I am using LDA+U. Again 
some oxygen have multiplicity of 3, which may result in increase in the 
intensity of that specific oxygen. Currently I do non-spin polarized 
calculations, but I wish to introduce AFM state in the cell, on Fe ions. As 
oxygen is non-magnetic, I do not know how much the spin state of Fe ions will 
affect the TELNES spectra?


Best regards

Ali


From: Wien  on behalf of Peter Blaha 

Sent: 24 March 2020 07:05:43
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] TELNES calculation

ad 1) no case.inm has no effect on telnes. It is used only during run_lapw.
ad 2) Yes, you should do the calculations for all non-equivalent O atoms
and sum the results including their multiplicity. (at least when you see
some differences in their corresponding DOS).

What you did not mention: You should create a supercell and create the
core holes in the supercells. Please read the corresponding literature
(or the XAS/TELNES sections in the UG and in our workshop lectures).

And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for
these calculations.

Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:
> Dear WIEN2k users
>
> I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES
> program. I have two questions regarding a structure having few oxygen
> ions of different Wyckoff positions and multiplicity. For K-edge oxygen
> calculation, I assume we change the occupancy of specific oxygen in
> case.inc and add an electron to background in case.inm to run SCF.
>
> 1- After SCF convergence and before TELNES, should we modify
> again case.inm and remove the additional background electron or not?
>
> 2- Should we repeat SCF calculation for all non-equivalent oxygens in
> the structure and sum spectra of all oxygens, to represent the
> experimental spectrum?
>
> Thank you in advance.
>
>
> Ali Baghi zadeh
>
>
> ___
> Wien mailing list
> Wien@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
>

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-

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Re: [Wien] TELNES calculation

[Peter Blaha]

ad 1) no case.inm has no effect on telnes. It is used only during run_lapw.
ad 2) Yes, you should do the calculations for all non-equivalent O atoms 
and sum the results including their multiplicity. (at least when you see 
some differences in their corresponding DOS).


What you did not mention: You should create a supercell and create the 
core holes in the supercells. Please read the corresponding literature 
(or the XAS/TELNES sections in the UG and in our workshop lectures).


And: LuFeO3 is certainly a correlated material. Use GGA+U or mBJ for 
these calculations.


Am 23.03.2020 um 22:42 schrieb Ali Baghizhadeh:

Dear WIEN2k users

I am trying to calculate the K-edge of oxygen in h-LuFeO3 using TELNES 
program. I have two questions regarding a structure having few oxygen 
ions of different Wyckoff positions and multiplicity. For K-edge oxygen 
calculation, I assume we change the occupancy of specific oxygen in 
case.inc and add an electron to background in case.inm to run SCF.


1- After SCF convergence and before TELNES, should we modify 
again case.inm and remove the additional background electron or not?


2- Should we repeat SCF calculation for all non-equivalent oxygens in 
the structure and sum spectra of all oxygens, to represent the 
experimental spectrum?


Thank you in advance.


Ali Baghi zadeh


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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