Dear Sudipta, then you will need to do calculations with spin orbit interaction take care that the quantiisation axis in case.inso is the same as the magnetisation direction in case.inorb
if you like to have different angles then you may start to rotate the direction of the quantisation axis and field (I do not know whether it accepds real numbers) Most probably you need the band dispersions in the full Brillouin zone (and not just in the irreducible wedge), but this may depend on the program for which you need the Wien2k data. note that the symmetry is not changed when you purely use a B field in case.inorb Usually both, the current and the magnetisation will change the symmetry, unfortunately not in the same way, as the current is a Cartesian vector and the magnetisation a pseudovector. Please remember also that the magnetisation of a spin polarized calculation results already in the fully magnetized state, that corresponds to an experiment where the sample is fully saturated. This state is not much influenced when you apply "technical" filelds (say up to 10T) but to see some effect you may need fields above 100 T (that are most probably not even reached in any high field laboratory) In the experiment, however, your magnetisation changes with the field until it is saturated becaus of movement and rotation of magnetic domains (for example), however, in the calculation you do not have something like magnetic domains that you influence by the B field. Therefore, I guess that the use of a B-field in orb is may be not what you intend to do. With spin orbit interaction the B field should have some effect similar to a Zeeman splitting. Finally, you should read the book 'Electrons and Phonons' of Ziman. 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 sudipta [sudiptakole...@gmail.com] Gesendet: Mittwoch, 23. Mai 2018 07:58 An: Karel Vyborny Cc: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] (no subject) Magnetic field is applied to induce orbital effects here. On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny <vybor...@fzu.cz<mailto:vybor...@fzu.cz>> wrote: All right, I see. And what do you need the magnetic field for? Is it really to induce "orbital effects" or you just need to manipulate magnetic moments (if your system is magnetic)? Cheers, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Wed, 23 May 2018, sudipta wrote: Hi all, I am not calculating MR directly from WIEN2K, what I want to do is to get a band structure at particular direction of magnetic field (say 3T at different angle 20, 40, 60, 80 and so on...) with current. I shall use that band structure in DMFT to get resistance. So I asked how to apply magnetic field and electric field in WIEN2K at different direction at a time. With inorb input we can apply magnetic field at certain direction but how to apply electric field at the same time. I am not using boltztrap. -- Sudipta koley Department of Physics IIT KHARAGPUR -- Sudipta koley Department of Physics IIT KHARAGPUR _______________________________________________ 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
