Dear Siesta users, I have some questions:
1. I have relaxed unitcell of MoS2, until atom forces are lower than 0.001 A/eV. Type of basis sets and mesh cut-off and k-point sampling of the Brillouin zone are determined by the total energy convergence tests. In my knowledge, the electric dipole (for the studied system) and stress tensor must be zero after the geometry relaxation. Are they correct? 2. At next step, I have relaxed unitcell of MoS2 under the planar strain, Since Mo-S bonds become ionic, from the charge transfer between Mo and S atoms after applying stress, I expect to obtain the electric dipole parallel to MoS2 monolayer. Despite my expectations, I have obtained along z directions in all the studied cases (various values of strengths). Do you have any suggestions? Moreover, I have saw the following issue In the mailing list, "In a bulk solid the dipole cannot be computed simply by a naive moment of the density. It only makes sense to compute the dipole in directions orthogonal to any periodicities of the system." but, my system is slab, so its electric dipole must be correct. Any help will be highly appreciated. Thanks in advance, Best regards, Nadia Salami PhD student
