Dear Timrov, Thank you again! I'm completely new with these data... could you please explain to me how to use these columns to generate the plots? Besides, can I use them to plot Real and Imaginary dielectric constant graphs? Em terça-feira, 25 de abril de 2023 às 05:29:18 BRT, Iurii TIMROV <[email protected]> escreveu: <!--#yiv2454768534 P {margin-top:0;margin-bottom:0;}-->
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 ScientistTheory and Simulation of Materials (THEOS)Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881http://people.epfl.ch/265334 From: José Xavier <[email protected]> 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])?
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