Re: [Wien] Spin-polarization and spin-orbit coupling

Answers inlined. I have three questions concerning the inclusion of spin in a material in WIEN2k. The three questions concern the two terms where a spin-dependent term appears in the Pauli Hamiltonian for magnetic systems, which are: Question 1) In the Pauli Hamiltonian a term appears

[Wien] Using fold2Bloch for the path perpendicular to G-K

Dear Wien2K users, I have some difficulties with using fold2Bloch for nonsymmetric paths in the first Brillouin zone. Let’s consider the simple case of graphene supercell with size 2x2x1. In this case the first Brillouin zone represents a hexagon with three points of high symmetry:

[Wien] Spin-polarization and spin-orbit coupling

Dear WIEN2k users, I have three questions concerning the inclusion of spin in a material in WIEN2k. The three questions concern the two terms where a spin-dependent term appears in the Pauli Hamiltonian for magnetic systems, which are: Question 1) In the Pauli Hamiltonian a term appears which

Re: [Wien] Using fold2Bloch for the path perpendicular to G-K

Dear Artem, It is very true that determining a k-path in a generic case is not that straightforward. Here is a utility that does the job https://github.com/rubel75/fold2Bloch-VASP/blob/master/utils/fold.m Its output contains fractional coordinates of k-points. There will be a bit of work to