[QE-users] [SPAM] Dielectric function and absorption with Lanczos

[Iurii TIMROV]

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-bounces at lists.quantum-espresso.org> on behalf of José Xavier via users <users at 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230424/c8a357b6/attachment.html>