<div dir="ltr"><div><div><div><br></div>Maybe I should plot the absorption band in cases of absent and present SOC and the difference would SOC contribution?<br><br></div>Best,<br></div>Mortaza<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jan 30, 2017 at 3:23 PM, Mortaza Aghtar <span dir="ltr"><<a href="mailto:meisam.a63@gmail.com" target="_blank">meisam.a63@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><br></div>Dear Iuri,<br><br></div>thanks a lot for the response! <br>As I see in the ouput of the example I don't see such information as the excited states and the contribution of SOC in each transition. Do you know whether it's possible to obtain this data?<br><br></div>Best reagrds,<br></div>Mortaza<br><br> <div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Mon, Jan 30, 2017 at 2:56 PM, Timrov Iurii <span dir="ltr"><<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
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<p>Dear Mortaza,</p>
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<p>The codes turbo_lanczos.x and turbo_davidson.x (which are for the absorption spectroscopy) do not support the spin-orbit coupling (SOC). The code turbo_eels.x (which is for the electron energy loss spectroscopy) can be used including SOC (see the example
EELS-Bi-NCPP-LDA-withSOC).</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
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<p>Regards,</p>
<p>Iurii <br>
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<font color="808080" size="3" face="'Times New Roman', Times, serif">--<br>
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Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
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<font color="808080" size="3" face="'Times New Roman', Times, serif">Laboratory of Theory and Simulation of Materials
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<font color="808080" size="3" face="'Times New Roman', Times, serif">CH-1015 Lausanne, Switzerland<br>
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<div id="m_-183393952074839849m_-1879435560768111124divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> on behalf of Mortaza Aghtar <<a href="mailto:meisam.a63@gmail.com" target="_blank">meisam.a63@gmail.com</a>><br>
<b>Sent:</b> Monday, January 30, 2017 2:40 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] tddft and soc</font>
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Dear all,<br>
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Is it possible to do TD-DFT simulations in the presence of spin-orbit coupling?<br>
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If yes, how is it done? Is it a regular scf SOC calculation and using turbo_lanczos.x consequently?<br>
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Best regards,<br>
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Mortaza<br>
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<pre class="m_-183393952074839849m_-1879435560768111124gmail-moz-signature" cols="72">--
Dr. Mortaza Aghtar
Postdoctoral research fellow
Ulm Universität
Institut für Theoretiche Physik
Albert-Einstein-Allee 11
89081 Ulm
Office: 405/O25
Telephone: <a href="tel:+49%20731%205022905" value="+497315022905" target="_blank">(+49) 731-50-22905</a>
Group Page: <a href="http://qubit-ulm.com/" target="_blank">http://qubit-ulm.com/</a></pre>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature">All the best,<br>Meisam<br></div>
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