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<div dir="ltr" data-setdir="false">Dear Timrov,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Thank you again!</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I'm completely new with these data... could you please explain to me how to use these columns to generate the plots? </div><div><br></div><div dir="ltr" data-setdir="false">Besides, can I use them to plot Real and Imaginary dielectric constant graphs?</div>
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Em terça-feira, 25 de abril de 2023 às 05:29:18 BRT, Iurii TIMROV <iurii.timrov@epfl.ch> escreveu:
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<p>Dear Jose,</p>
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<p><span>> My first question is, in this situation, should I create a supercell?</span><br clear="none">
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<p>Probably yes, I do not know this system so I cannot answer certainly. <br clear="none">
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<p><span>> I believe the Real and Imaginary parts of the Dielectric function are columns 3 and 4.
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<p><span>Yes<br clear="none">
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<p><span>> How can I use these data to plot a graph for the different directions ([001] [010][100])?</span><br clear="none">
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<p>What is contained in <font style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif, serif,;" size="2" face="Helvetica Neue,Helvetica,Arial,sans-serif">
<span style="font-size:16px;">plot_chi</span></font> 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. </p>
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<p>HTH</p>
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Iurii</div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br clear="none">
<span style="font-family:Cambria, Georgia, serif;">Dr. Iurii TIMROV</span><br clear="none">
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<div id="yiv2454768534yqt68125" class="yiv2454768534yqt7700440062"><div dir="ltr" id="yiv2454768534divRplyFwdMsg"><font face="Calibri, sans-serif" style="font-size:11pt;" color="#000000"><b>From:</b> José Xavier <jxln_karate@yahoo.com.br><br clear="none">
<b>Sent:</b> Tuesday, April 25, 2023 2:57:57 AM<br clear="none">
<b>To:</b> Quantum ESPRESSO Users Forum; Iurii TIMROV<br clear="none">
<b>Subject:</b> Re: Dielectric function and absorption with Lanczos</font>
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<div dir="ltr">Dear Dr. Timrov,</div>
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<div dir="ltr">Thanks for your answer. </div>
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<div dir="ltr">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?</div>
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<div dir="ltr">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:</div>
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<div> \hbar \omega(eV) Re(chi) (e^2*a_0^2/eV) Im(chi) (e^2*a_0^2/eV)</div>
<div> chi_1_1= 0.000000000000000E+00 0.251513541607848E+02 -.000000000000000E+00</div>
<div> chi_2_1= 0.000000000000000E+00 0.289682796308743E-01 -.000000000000000E+00</div>
<div> chi_3_1= 0.000000000000000E+00 -.627424728613613E+01 0.000000000000000E+00</div>
<div> chi_1_2= 0.000000000000000E+00 0.287160382756907E-01 -.000000000000000E+00</div>
<div> chi_2_2= 0.000000000000000E+00 0.316761800714172E+02 -.000000000000000E+00</div>
<div> chi_3_2= 0.000000000000000E+00 -.136008122822626E-01 0.000000000000000E+00</div>
<div> chi_1_3= 0.000000000000000E+00 -.627868400613771E+01 0.000000000000000E+00</div>
<div> chi_2_3= 0.000000000000000E+00 -.132116766101710E-01 0.000000000000000E+00</div>
<div> chi_3_3= 0.000000000000000E+00 0.250771241870414E+02 -.000000000000000E+00</div>
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<div dir="ltr">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])?</div>
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