[Wien] Problem for the bandstructure with PBE+SOC

[Wien] Problem for the bandstructure with PBE+SOC Anupriya Nyayban Sat, 05 Jun 2021 01:13:23 -0700 Dear experts and users, I have calcu…

How to caculate DOS with spin orbit coupling (YSn3 example )

Questions about using spin-polarized and spin-orbit coupling calculations

Peter Blaha   Tue, 24 Sep 2019 06:16:52 -0700 Answers inlined. I have three questions concerning the inclusion of spin in a material in  WIEN…

The application of U parameter and SO effect for 3d and 4d elements (Chemist answer)

Answering a question about the application of the DFT+U+SO method, a chemist made this statement. Re: [Wien] LDA+U +SOC calculations Xavie…

geometry optimization with spin-orbit interaction (from wien mailing list )

Zhiyong Zhang Sat, 2 Oct 2010 22:17:24 -0700 (PDT)   Dear All, I have a few questions about geometry optimization. Is it possible to do ge…

SOC and U calculation (from wien mailing list)

Gavin Abo Tue, 04 Aug 2015 17:36:43 -0700   I don't know everything about DFT+U+SO calculations, but I will try to answer your questi…

[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

Bin Shao   Thu, 21 Jan 2016 00:30:34 -0800 Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results wi…

Spin-orbit interaction (or “coupling”)

This interaction is weaker than the Coulomb interaction and is responsible for the fine-structure of atomic lines. How do we understand the spi…

Spin-Orbit calculation for a non magnetic state ( The example of GaAs )

This titurial is prepared according to the video made by Mr  Oleg Rubel   one   of the developpers of Wien2k We will mix between the w2web in…

[Wien] initso - convergence jump after reduction of symmetry

Vojtech Chlan Mon, 18 May 2015 04:37:13 -0700 Dear WIEN2k community, I am facing a problem with disturbance of convergence when the symmetr…

[Wien] Reg:band structure with spin orbit coupling

bobli rekharam Sat, 3 Sep 2011 12:08:24 +0530 Dear users I have doubt regarding spin orbit coupling. I tried to plot the band structure with sp…

[Wien] GGA+SO for AFM NiO

The SO option is not supported by the afm option in antiferromagnetic calculation From wien mail list : [Wien] GGA+SO for AFM NiO   bruce…

LDA+U+SO: NiO: NaCl structure, A-type AFM along [111]

  R-cell: 5.605236 5.605236 27.459934 bohr   3 non-equivalent atoms: Ni1 (0,0,0), Ni2 (0.5,0.5,0.5), O ±(.25,.25,.25) (“add 2nd posit…