Re: [Wien] Fwd: qtl problem

An eigenstate in the relativistic |j, l, s, m_j> basis can be expanded in terms of the nonrelativistic |l, s, m_l, m_s> using Clebsh-Gordan coefficients. For more information see the following notes: https://sciold.ui.ac.ir/~sjalali/BSc.Students/QM/Chapter_15.pdf https://sciold.ui

Re: [Wien] Surface dipole of a metal

Dear Prof. Laurence Marks, Hi, Thank you for your inquiry. Calculating the surface dipole of a metal can be an interesting and challenging task. While I cannot provide a personal account of testing the DIPOLE option in AIM, I can suggest an approach that might be helpful. The surface dipole

Re: [Wien] Surface dipole of a metal

Dear Prof. Laurence Marks, Thank you for your additional clarification. I understand that you are specifically interested in separating the dipole moment from the mean-inner potential component using the WIEN2k software. However, I must admit that I cannot fully comprehend this concept, as I

Re: [Wien] lapw1 vs lapwso speed

Dear Lukasz, The difference in computation time between lapw1 and lapwso calculations is expected in band calculations. The lapwso step involves the calculation of spin-orbit coupling, which can be computationally more demanding compared to the lapw1 step that calculates the bands without