Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-12-03 Thread Elias Assmann 

On 11/30/2016 05:07 PM, Abderrahmane Reggad wrote:

How to consider electrons (for example d electrons ) as localized or
itinerant or half half or it's considered within the calculation?


Sorry, but I do not understand the question.

If this is still about DFT+U and the MT spheres, the key thing to 
understand is what Martin wrote: The spheres are a mathematical 
construct introduced in order to define the basis set.  They have no 
inherent physical meaning.


Elias

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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad 
Thank you a lot Dr Pieper for your contribution

I have already given the question to Dr Elias and I am wainting

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad 
Thank you Dr Assmann for the clarification

Now , Can we consider a part of d electrons as localized and the other part
as itinerant (for example half and half )?

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread Abderrahmane Reggad 
Thank you Dr pieper again for the clarification

Now, It's clear for me

Another question is as follows:

How to consider electrons (for example d electrons ) as localized or
itinerant or half half or it's considered within the calculation?

Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-30 Thread pieper 
You should recognize that the local atomic spheres are just a 
theoretical construct to arrive at a (very good) set of basis functions. 
It has nothing to do with wether or not the d-orbitals you describe with 
them are localized or not, or with the size of the gap, the magnetic 
moment ... It defines just the coordinate system one uses to describe 
the state. It has as much to do with what the state is like, as the use 
of cartesian or spherical coordinates has to do with where on earth you 
are.


You also cannot somehow push the electrons out of the intermediate space 
- it would mean some additional potential with simply is not there in 
your material. And using spheres you certainely cannot avoid some 
intermediate space between them.



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 30.11.2016 13:28, schrieb Abderrahmane Reggad:

Thank you Dr Pieper for the clarification.

How much does the including of the localized d orbitals inside the
atomic spheres improve the band gap and the magnetic moment ?

And how can we include all the localized d orbitals inside the atomic
spheres?

Best regards

Mr:
A.Reggad  

Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret

Algerie


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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-29 Thread Elias Assmann 
On 11/28/2016 06:04 PM, Abderrahmane Reggad wrote:
> Sorry for my question 

No worries!  Asking and answering questions is the purpose of this
forum, after all.

> Wen we use the maximum values for the Rmt such a way the spheres become
> touched. Does that guarantee that the 3d electrons are all inside atomic
> spheres?

To answer the implied question as well: Yes, this means that the U /
EECE potentials are applied only to “a part of” the states you specify
(or, as Martin wrote: “between the atomic spheres the potentials … are
set to zero”).  You can view this as a deficiency of the method, but it
is standard practice and normally quite good enough.

Think about how the target states are defined: as the d states (for
example) of some atom, i.e., as the projection of the Kohn-Sham states
onto the d manifold around that atom.  But to even define this
projection, you need to specify a sphere around the atom.  In an APW
code, the muffin-tin sphere is the natural choice.

To go beyond this approach and make sure that you cover the “whole” d
states, you would need to provide an alternative definition of those
states.  One possibility would be Wannier functions, but it would not
(normally) make sense to do a Wannier projection during each DFT
iteration “only” for DFT+U.

Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves

 http://wien2wannier.github.io/
  https://github.com/wien2wannier/wien2wannier/



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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-29 Thread pieper 
Look into section 7.3 of the user guide: ORB (Calculate orbital 
potentials)


The very first sentence reads:

orb calculates the orbital dependent potentials, i.e. >>>potentials 
which are nonzero in the atomic

spheres only <

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-28 Thread Abderrahmane Reggad 
Thank you Prof Cottenier for your answer

My question is made according to the following statement:

" The DFT+U and EECE are applied only inside atomic spheres "

What does it mean that and how to realize it ?

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-28 Thread Stefaan Cottenier 
No. And why would you want that? The sphere is an intermediair mathematical 
construct only. The basis functions cover the entire space, and describe the 3d 
anywhere, inside and outside the sphere.

Stefaan

Abderrahmane Reggad  schreef op 28 november 2016 18:04:13 
CET:
>Sorry for my question
>
>I realized that the energy cut off determine the valence and the core
>states.
>
>The question is now as follows:
>
>Wen we use the maximum values for the Rmt such a way the spheres become
>touched. Does that guarantee that the 3d electrons are all inside
>atomic
>spheres?
>
>Best regards
>
>-- 
>Mr: A.Reggad
>Laboratoire de Génie Physique
>Université Ibn Khaldoun - Tiaret
>Algerie
>
>
>
>
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-- 
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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-28 Thread Abderrahmane Reggad 
Sorry for my question

I realized that the energy cut off determine the valence and the core
states.

The question is now as follows:

Wen we use the maximum values for the Rmt such a way the spheres become
touched. Does that guarantee that the 3d electrons are all inside atomic
spheres?

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-27 Thread Fecher, Gerhard 
Either the language is wrong or your Question/Conclusion is wrong

I suggest to read and understand -- besides the Wien2k manual --  also some 
basic textbooks on the subject, for example
  Richard Martin, Electronic structure, Cambridge
  Jürgen Kübler, Theory of itinerant electron magnetism, Oxford
to avoid any misunderstandings.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane 
Reggad [jazai...@gmail.com]
Gesendet: Sonntag, 27. November 2016 23:12
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to include the localized d orbitals in the atomic spheres?

Dear wien users

The orbital potential in DFT+U and EECE for localized orbitals will be included 
only inside the atomic spheres .

To include these localized orbitals, we need a value for energy cut off larger 
than -6 Ry (maybe -2 Ry ).

Is it the only way to include the localized orbitals in the atomic spheres 
since we can't reduce the Rmt values much.

Best regards



--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie


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Re: [Wien] How to include the localized d orbitals in the atomic spheres?

2016-11-27 Thread Laurence Marks 
Huh?! This is not right.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
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On Nov 27, 2016 16:12, "Abderrahmane Reggad"  wrote:

> Dear wien users
>
> The orbital potential in DFT+U and EECE for localized orbitals will be
> included only inside the atomic spheres .
>
> To include these localized orbitals, we need a value for energy cut off
> larger than -6 Ry (maybe -2 Ry ).
>
> Is it the only way to include the localized orbitals in the atomic spheres
> since we can't reduce the Rmt values much.
>
> Best regards
>
>
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
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