[Wien] Questions about SOC
Dear Wien2k users, I have a couple of questions about the spin-orbit coupling, for example: 1.What’s the context of this case.normso, is the context about density in the spherical sphere? I can’t find the introduction of this file in the manual. 2.How does the density of full BZ calculated from B type symmetry operations on irre k points in lapw2 procedure since B type invert the spin dn to spin up? It seems the input files of “lapw2 -up -so” only use the up information, without dn information. 3.If one use the scaler relativistic in the sphere and non-relativistic in interstitial, will the radius function at the transition radius Rc be discontinuous? Is there any detailed introduction of the spin-orbit coupling calculation? Looking forward to your reply. Best wishes, Rossie. ___ 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] Questions about spin-orbit coupling
Dear Wien2k users, Is there any detailed introduction of the spin-orbit coupling calculation? I have a couple of questions, for example: 1.What’s the context of this case.normso, is it the density in the spherical sphere? 2.How does the density of full BZ calculated from B type symmetry operations on irre k points in lapw2 procedure since B type invert the spin dn to spin up? It seems the input files of “lapw2 -up -so” only use the up information, without dn information. 3.If one use the scaler relativistic in the sphere and non-relativistic in interstitial, will the radius function at the transition radius Rc be discontinuous? Looking forward to your reply. Best wishes, Rossie. ___ 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] local coordinate of Spin
Dear Sir, Thanks very much!!! I can see the spin rotation matrix information in case.outputdm* file. Best wishes, Rossie. From: Peter Blaha via Wien Sent: Monday, May 23, 2022 12:59 AM To: wien@zeus.theochem.tuwien.ac.at Cc: Peter Blaha Subject: Re: [Wien] local coordinate of Spin Only lapwdm gives you information about both, the spin and the orbital moment of a magnetic spin-orbit calculation. Without lapwdm you will not get any information about orbital moments or directions ... Create case.indmc (you can use init_orb -orb or copy it from SRC_templates). x lapwdm -so -up Am 22.05.2022 um 18:09 schrieb Ruoshi Jiang: > Thanks for the reply, > > I know case.inso shows the vector of the magnetic moment, which is the > exact direction that the local coordinate of Sz point to. > > What’s the local coordinate of S_xy plane? Do you have any information > of that? Is there any transformation matrix from the global to local spin? > > Sorry, Sir. I can’t find the case.outputdm* file in my calculation. > > Best, > > Rossie. > > *From: *Lyudmila Dobysheva via Wien <mailto:wien@zeus.theochem.tuwien.ac.at> > *Sent: *Sunday, May 22, 2022 11:57 PM > *To: *wien@zeus.theochem.tuwien.ac.at > <mailto:wien@zeus.theochem.tuwien.ac.at> > *Cc: *Lyudmila Dobysheva <mailto:lyuk...@mail.ru> > *Subject: *Re: [Wien] local coordinate of Spin > > 22.05.2022 19:53, Ruoshi Jiang wrote: > > > When we calculate the spin-orbit coupling case, we choose the local Sz > > > to be parallel to the direction of the chosen magnetization direction(in > > > case.inso). > > > > > > But what about the Sx, and Sy direction? What is the local coordinate of > > > the spin? It seems different with the local coordinate of the space. > > You are to give in the inso the direction of magnetic moment, that is > > vector (Sx, Sy, Sz) > > Best wishes > > Lyudmila Dobysheva > > -- > > http://ftiudm.ru/content/view/25/103/lang,english/ > > Institute of Physics and Technology, > > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > > 426000 Izhevsk Kirov str. 132 > > Russia > > --- > > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > > Skype: lyuka18 (office), lyuka17 (home) > > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > > ___ > > 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 -- -- 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 - ___ 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] local coordinate of Spin
Thanks, Sir. Since the spin orbit coupling calculation will mix the spin up and spin dn together, the eigenvector now is spin dependent. When we calculate the full BZ eigenstate through the symmetry operations from the irreducible k points. We need to rotate not only the space, but also the spin. How do we represent the basis in spin degree of freedom? Shouldn’t we need the local coordinate of the spin? We can find the local coordinate in space in case.struct (LOC ROT MATRIX). Is there any information about the spin? Looking forward to your reply. Best wishes, Rossie. From: Peter Blaha Sent: Monday, May 23, 2022 12:01 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] local coordinate of Spin Look at case.outputdm* Am 22.05.2022 um 17:53 schrieb Ruoshi Jiang: > Dear Wien2k users, > > When we calculate the spin-orbit coupling case, we choose the local Sz > to be parallel to the direction of the chosen magnetization direction(in > case.inso). > > But what about the Sx, and Sy direction? What is the local coordinate of > the spin? It seems different with the local coordinate of the space. > > Looking forward to your reply. > > Best, > > Rossie. > > > ___ > 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 - ___ 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] local coordinate of Spin
Thanks for the reply, I know case.inso shows the vector of the magnetic moment, which is the exact direction that the local coordinate of Sz point to. What’s the local coordinate of S_xy plane? Do you have any information of that? Is there any transformation matrix from the global to local spin? Sorry, Sir. I can’t find the case.outputdm* file in my calculation. Best, Rossie. From: Lyudmila Dobysheva via Wien Sent: Sunday, May 22, 2022 11:57 PM To: wien@zeus.theochem.tuwien.ac.at Cc: Lyudmila Dobysheva Subject: Re: [Wien] local coordinate of Spin 22.05.2022 19:53, Ruoshi Jiang wrote: > When we calculate the spin-orbit coupling case, we choose the local Sz > to be parallel to the direction of the chosen magnetization direction(in > case.inso). > > But what about the Sx, and Sy direction? What is the local coordinate of > the spin? It seems different with the local coordinate of the space. You are to give in the inso the direction of magnetic moment, that is vector (Sx, Sy, Sz) Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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
[Wien] local coordinate of Spin
Dear Wien2k users, When we calculate the spin-orbit coupling case, we choose the local Sz to be parallel to the direction of the chosen magnetization direction(in case.inso). But what about the Sx, and Sy direction? What is the local coordinate of the spin? It seems different with the local coordinate of the space. Looking forward to your reply. Best, Rossie. ___ 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] SOC+sp problems
Dear experts and users, I am a little confused about the SOC + spin polarized case. If the SOC treatment is like the quantum mechanics, the Zeeman effect will split the energy level from p3/2 to -3/2, -1/2, 1/2, 3/2(the energy from low level to high level) when I put the field to (0 0 1) direction. However, I got the reverse result, the p3/2 split to 3/2, 1/2, -1/2, -3/2(low energy to high energy). So what’s the treatment of wien2k package about the SOC + sp case. Is the sp only have the effect on the spin part without including the orbital part like the Zeeman term? Looking forward to your reply. Best Regards, Rossie ___ 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] No inversion symmetry in magnetic case?
Dear Sir, We can add the time inversion symmetry to generate the kgen when we don’t have the inversion symmetry. I know it’s same when non-magnetic case. But in magnetic case, the time inversion symmetry will flip the spin direction, which is not same as the inversion symmetry. Can we do it the same way? In the userguide, it said the magnetic + soc is not available, what about the pure magnetic case? Kind Regards Rossie ___ 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] LDA+U (on p orbital)?
Dear Sir, I am wondering if the LDA+U/Bext can add on the p orbital. I see the value of lorb is only 2(which means the d orbital) through the whole manual. I tried the f orbitals, it worked. But it failed when I tried p orbitals. Looking forward to your reply. Thanks very much. Best, Rossie ___ 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
