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 which
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:
G(0;0;1/2)
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 tr
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