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Hello,
I was looking through the code as it is a very instructive code and I noticed that you were using the dist_mat_vec matrix which I assumed to be the distances between the different atoms/shifted cells in the calc_g method that calculates the phase-matrix.
line 1062 in pysktb.py
dist_vec = dist_mat_vec[image_ind, atom_1_i,atom_2_i, :]
phase = np.exp(2. * np.pi * 1j * np.dot(kpt_cart, dist_vec))
As far as I know we normally use the shift vectors of the translated cells, i.e. translations vectors of the lattice, in this place (e.g. eq. 71 https://arxiv.org/pdf/0910.5861.pdf ) and not the distances of the atoms between each other.
It would be great if you could clear up this question.
The text was updated successfully, but these errors were encountered:
Hello,
I was looking through the code as it is a very instructive code and I noticed that you were using the dist_mat_vec matrix which I assumed to be the distances between the different atoms/shifted cells in the calc_g method that calculates the phase-matrix.
line 1062 in pysktb.py
dist_vec = dist_mat_vec[image_ind, atom_1_i,atom_2_i, :]
phase = np.exp(2. * np.pi * 1j * np.dot(kpt_cart, dist_vec))
As far as I know we normally use the shift vectors of the translated cells, i.e. translations vectors of the lattice, in this place (e.g. eq. 71 https://arxiv.org/pdf/0910.5861.pdf ) and not the distances of the atoms between each other.
It would be great if you could clear up this question.
The text was updated successfully, but these errors were encountered: