Dear Yue,
admittedly both are easy - but think e.g. at a fcc lattice - its
reciprocal lattice is bcc, 8 neighbours, and calculating the gradient
using those 8 b_k vectors will be more accurate, at a given sampling,
than just using 3.
nicola
On 03/11/2023 23:55, Lun Yue wrote:
Dear
Dear all,
I have a question regarding the implementation of the k-gradient.
1) In Wannier90, it is implemented by constructing the weights such that
the completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847
(1997)].
2) Another approach would be to calculate the numerical
Dear all, I have a basic question and I am quite new to Wannier90.
As a test I computed in the case of diamond the Wannier functions and I
obtained the two matrices u_mat and u_mat_opt.
Given that I want to convert my Hamiltonian in Wannier basis, I was playing
with these two matrices and I
