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<p>Dear <span style="color: rgb(33, 33, 33); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif, serif, EmojiFont; font-size: 16px;">José,</span></p>
<p><span style="color: rgb(33, 33, 33); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif, serif, EmojiFont; font-size: 16px;"><br>
</span></p>
<p><span style="color: rgb(33, 33, 33); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif, serif, EmojiFont; font-size: 16px;"><span style="color: rgb(33, 33, 33); font-family: "Helvetica Neue", Helvetica, Arial, sans-serif, serif, EmojiFont; font-size: 16px;">> 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?</span><br>
</span></p>
<p><br>
</p>
<p>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 <span>plot_chi.dat and <span>plot_S.dat generated by turbo_lanzcos.x or <span>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. </span></span></span></p>
<p><span><span><span><br>
</span></span></span></p>
<p><span><span><span>HTH</span></span></span></p>
<p><span><span><span><br>
</span></span></span></p>
<p><span><span><span>Iurii</span></span></span></p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of José Xavier via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Saturday, April 22, 2023 12:18:10 AM<br>
<b>To:</b> Quantum ESPRESSO Users Forum<br>
<b>Subject:</b> [QE-users] [SPAM] Dielectric function and absorption with Lanczos</font>
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<div class="ydp3ccc8dafyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;">
<div>Dear QE users, </div>
<br>
I have to calculate the optical properties of a silicon unit cell, but I'm completely new to it.. <br>
<br>
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: <br>
<br>
<font size="2">&lr_input<br>
prefix = 'silicon'<br>
outdir = './outdir'<br>
/<br>
<br>
&lr_control<br>
itermax = 1000<br>
ipol = 4<br>
/</font><br>
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<div dir="ltr" data-setdir="false">After, I ran the Turbo_Spectrum which created the silicon.plot_S and the plot_chi. </div>
<div dir="ltr" data-setdir="false"><br>
</div>
<div dir="ltr" data-setdir="false">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?</div>
<div dir="ltr" data-setdir="false"><br>
</div>
<div dir="ltr" data-setdir="false">Besides, Where can I find the real and imaginary parts of the dielectric function in the files created to plot these data?</div>
<div dir="ltr" data-setdir="false"><br>
</div>
<div dir="ltr" data-setdir="false">Thanks for your help!</div>
<div dir="ltr" data-setdir="false"><br>
</div>
<div dir="ltr" data-setdir="false"><br>
</div>
<div dir="ltr" data-setdir="false">José Xavier</div>
<div dir="ltr" data-setdir="false">UFRN</div>
<div dir="ltr" data-setdir="false"><br>
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