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<p>Dear Mortaza,</p>
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</p>
<p>> 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>
</p>
<p><br>
</p>
<p>Such information cannot be obtained from turbo_eels.x.</p>
<p><br>
</p>
<p>> Maybe I should plot the absorption band in cases of absent and present SOC and the difference would SOC contribution?<br>
</p>
<p><br>
</p>
<p>Yes, this is what I wanted to recommend you to do.</p>
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<p>Regards,</p>
<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">Laboratory of Theory and Simulation of Materials
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Mortaza Aghtar <meisam.a63@gmail.com><br>
<b>Sent:</b> Monday, January 30, 2017 3:29 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] tddft and soc</font>
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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>
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Dear Iuri,<br>
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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>
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<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>
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<p>Dear Mortaza,</p>
<p><br>
</p>
<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>
</p>
<p>Regards,</p>
<p>Iurii <br>
</p>
<p><br>
</p>
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<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"><br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
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<div id="m_-183393952074839849m_-1879435560768111124divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
<br>
</div>
Best regards,<br>
</div>
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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<div class="gmail_signature">All the best,<br>
Meisam<br>
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