Dear José,
> I would like to plot the absorption data for the directions [001] [010] > [100], what should I do to get the data to create these plots? You can try to use a supercell of Si (with only k=0) and use turbo_lanczos.x or turbo_davidson.x. Then check the files plot_chi.dat and plot_S.dat generated by turbo_lanzcos.x or plot.dat generated by turbo_davidson.x. Note that you need to use supercells with these codes because the general k-points sampling (that you would use with a primitive cell) is not implemented. HTH 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 José Xavier via users <users@lists.quantum-espresso.org> Sent: Saturday, April 22, 2023 12:18:10 AM To: Quantum ESPRESSO Users Forum Subject: [QE-users] [SPAM] Dielectric function and absorption with Lanczos Dear QE users, I have to calculate the optical properties of a silicon unit cell, but I'm completely new to it.. I performed the SCF calculation with gamma K points (as in the hands on: https://gitlab.com/QEF/q-e/-/tree/develop/TDDFPT/examples/example02), and the Lanczos calculation with the following parameters: &lr_input prefix = 'silicon' outdir = './outdir' / &lr_control itermax = 1000 ipol = 4 / After, I ran the Turbo_Spectrum which created the silicon.plot_S and the plot_chi. I would like to plot the absorption data for the directions [001] [010] [100], what should I do to get the data to create these plots? Besides, Where can I find the real and imaginary parts of the dielectric function in the files created to plot these data? Thanks for your help! José Xavier UFRN
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
