Dear Jose,
> My first question is, in this situation, should I create a supercell? Probably yes, I do not know this system so I cannot answer certainly. > I believe the Real and Imaginary parts of the Dielectric function are columns > 3 and 4. Yes > How can I use these data to plot a graph for the different directions ([001] > [010][100])? What is contained in plot_chi is chi_1_1 (=chi_xx), chi_2_1 (=chi_yx), etc. These matrix elements can be used to plot the graphs that you want. 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: José Xavier <jxln_kar...@yahoo.com.br> Sent: Tuesday, April 25, 2023 2:57:57 AM To: Quantum ESPRESSO Users Forum; Iurii TIMROV Subject: Re: Dielectric function and absorption with Lanczos Dear Dr. Timrov, Thanks for your answer. I was trying to perform the calculation with Si as a test.. Now I'm trying to perform the calculation with the crystal I'll work with... I want to reproduce the paper "DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals" but with another amino acid (4 molecules in the crystal). My first question is, in this situation, should I create a supercell? I applied the same parameters in the SCF (gamma k-points), Lanczos, and Spectrum. In the end, I got the plot_S and plot_chi files. In the former, it has the column omega(Ev) and Oscillator strength. In the second, there's a kind of matrix: \hbar \omega(eV) Re(chi) (e^2*a_0^2/eV) Im(chi) (e^2*a_0^2/eV) chi_1_1= 0.000000000000000E+00 0.251513541607848E+02 -.000000000000000E+00 chi_2_1= 0.000000000000000E+00 0.289682796308743E-01 -.000000000000000E+00 chi_3_1= 0.000000000000000E+00 -.627424728613613E+01 0.000000000000000E+00 chi_1_2= 0.000000000000000E+00 0.287160382756907E-01 -.000000000000000E+00 chi_2_2= 0.000000000000000E+00 0.316761800714172E+02 -.000000000000000E+00 chi_3_2= 0.000000000000000E+00 -.136008122822626E-01 0.000000000000000E+00 chi_1_3= 0.000000000000000E+00 -.627868400613771E+01 0.000000000000000E+00 chi_2_3= 0.000000000000000E+00 -.132116766101710E-01 0.000000000000000E+00 chi_3_3= 0.000000000000000E+00 0.250771241870414E+02 -.000000000000000E+00 I believe the Real and Imaginary parts of the Dielectric function are columns 3 and 4. How can I use these data to plot a graph for the different directions ([001] [010][100])?
_______________________________________________ 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
