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

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 ___ 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

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

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 ___ 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

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

You put the same question in front of Elias, and since he is a very distinguihed expert with Wannier representations I will leave the answer to that one to him ... I just propose that you find out why by looking up Wannier functions in your favorite solid state physics text (e.g. Ashcroft & Mermin). Or you can take it for granted that Wien2k does its very best to model the electronic structure correctly - especially localized and itinerant as limiting behavior. The more difficult (and interesting) possibilities are in between. --- 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 17:07, schrieb 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 ___ 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 ___ 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

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

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 ___ 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

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

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 ___ 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

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

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 ___ 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 ___ 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

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

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 ___ 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

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

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/ signature.asc Description: OpenPGP digital signature ___ 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

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

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?

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 ___ 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

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

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 Reggadschreef 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 > > > > >___ >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 -- Sent from a tiny keyboard. Please excuse my brevity.___ 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

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

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 ___ 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

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

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 ___ 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

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

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 Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A 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 > > > ___ 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