Dear Elie,
> How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to > that specific path in the Brillouin zone? > I was thinking that we can set them equal to the coordinates of the k-points > along the Gamma -K path Correct In the documentation it is written: Variables: q1, q2, q3 Description: The values of the transferred momentum q = (q1, q2, q3) in Cartesian coordinates in units of 2pi/a, where "a" is the lattice parameter. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Elio Physics <elio-phys...@live.com> Sent: Sunday, May 8, 2022 12:49:39 AM To: Quantum Espresso users Forum Subject: [QE-users] An enquiry about momentum transfer in TDDFPT Dear all, I have a question regarding the momentum transfer q in a TDDFPT calculation. Let us say I want to calculate how the plasmon peak frequency changes along the Gamma-K path in a hexagonal lattice. How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to that specific path in the Brillouin zone? I was thinking that we can set them equal to the coordinates of the k-points along the Gamma -K path; this would be then equivalent to a momentum transfer between the Gamma point and a specific point along the G-K path. Does this make sense? Thanks in advance Elie A Moujaess Adjunct professor Federal university of Rondonia Porto Velho Brazil
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