[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

[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

Re: [Wien] local coordinate of Spin

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 ha

Re: [Wien] local coordinate of Spin

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

Re: [Wien] local coordinate of Spin

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

[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

[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)

[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

[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