Re: [Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

Thanks a lot for the replies from both of you! And in this case the orbital moment is indeed not negligible when I checked :ORB (~0.4). Yours sincerely, Hung-Yu On Mon, Aug 7, 2017 at 4:27 AM, pieper wrote: > Of course! The local moments in an AF insulator can be

Re: [Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

Of course! The local moments in an AF insulator can be anything. I just saw that there is only one type of magnetic atom in the unit cell (Ir) and did not think properly. Sorry for that one. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz

Re: [Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

The Ir moments are read from case.scf file, but why should it be near an integer, and what is the unit of the reported moments in case.scf file? If the unit is bohr magneton, then for a spin 1/2, should it be ~1.7? For a FERROmagnetic insulator, the TOTAL spin moment/cell must be integer. The

Re: [Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

Hi, For your doubts with regard to (3), my responses are as follow: The Ir moments are read from case.scf file, but why should it be near an integer, and what is the unit of the reported moments in case.scf file? If the unit is bohr magneton, then for a spin 1/2, should it be ~1.7? The gap can

Re: [Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

A few thoughts on this: ad 1) Presumably Ir is the magnetic ion, so what you describe seems to be ok with me. I did not check your .struct file, however. ad 2) See chapters 4.5.6 and 7.4 of the UG (Wien2k 17.1) on ther orb-program, and the references therein. Personally I found the .pdf file

[Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

Dear WIEN2k developers and users, I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV and a zigzag antiferromagnetic order in its ground state, and I have some questions as follow: 1. To assign the zigzag antiferromagnetic order, what I did is that I first made a cif file

[Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

Dear WIEN2k developers and users, I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV and a zigzag antiferromagnetic order in its ground state, and I have some questions as follow: 1. To assign the zigzag antiferromagnetic order, what I did is that I first made a cif file