<div dir="ltr"><div><div><div><div><br></div><div>Dear <span class="gmail-im">Iurii,<br><br></span></div>Thanks!<br><br>> In Quantum ESPRESSO the ground-state Hamiltonian contains the SOC potential (the routine PW/src/h_psi.f90).<br><br></div>I will go though the file to see if I can print out the soc part of the Hamiltonian.<br><br></div>Best regards,<br></div>Mortaza<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jan 30, 2017 at 4:11 PM, Timrov Iurii <span dir="ltr"><<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</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" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear Mortaza,</p><span class="">
<p><br>
</p>
<p>> Is there any way to calculate the soc Hamiltonian? </p>
<p><br>
</p>
</span><p>In Quantum ESPRESSO the ground-state Hamiltonian contains the SOC potential (the routine PW/src/h_psi.f90). Maybe this paper (and references therein) could be of interest for you: A. Dal Corso and A. Mosca Conte, Phys. Rev. B 71, 115106 (2005). Not sure whether this
was your question, though. <br>
</p><span class="">
<p><br>
</p>
<p>> Maybe with using the wannier code and calculating the MLWFs?<br>
</p>
<p><br>
</p>
</span><p>Unfortunately I do not know. Maybe the experts on this topic in this forum can answer your question.</p><span class="">
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="m_-3504863216652049674Signature">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper">
<font color="808080" size="3" face="'Times New Roman', Times, serif">--<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>
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<font color="808080" size="3" face="'Times New Roman', Times, serif">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font color="808080" size="3" face="'Times New Roman', Times, serif"><br>
</font></div>
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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_-3504863216652049674divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><span class=""><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>
</span><b>Sent:</b> Monday, January 30, 2017 3:50 PM<div><div class="h5"><br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] tddft and soc</div></div></font>
<div> </div>
</div><div><div class="h5">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div><br>
</div>
Dear <span class="m_-3504863216652049674gmail-im">Iurii,<br>
<br>
Thanks!!<br>
<br>
> </span>Such information cannot be obtained from turbo_eels.x.<br>
<br>
</div>
Is there any way to calculate the soc Hamiltonian? Maybe with using the wannier code and calculating the MLWFs?<br>
<br>
</div>
Best reagrds,<br>
</div>
Mortaza<br>
<div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jan 30, 2017 at 3:35 PM, Timrov Iurii <span dir="ltr">
<<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</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" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear Mortaza,</p>
<span>
<p><br>
</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>
</span>
<p>Such information cannot be obtained from turbo_eels.x.</p>
<span>
<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>
</span>
<p>Yes, this is what I wanted to recommend you to do.</p>
<span>
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="m_-3504863216652049674m_3681054945082140811Signature">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font color="808080" size="3" face="'Times New Roman', Times, serif">--<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 color="808080" size="3" face="'Times New Roman', Times, serif">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font color="808080" size="3" face="'Times New Roman', Times, serif"><br>
</font></div>
<div name="divtagdefaultwrapper"><font color="808080" size="3" face="'Times New Roman', Times, serif">CH-1015 Lausanne, Switzerland<br>
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<div id="m_-3504863216652049674m_3681054945082140811divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><span><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>
</span><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>
<div> </div>
</div>
<div>
<div class="m_-3504863216652049674h5">
<div>
<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="m_-3504863216652049674m_3681054945082140811h5">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="m_-3504863216652049674m_3681054945082140811h5">
<div dir="ltr" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<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>
<div id="m_-3504863216652049674m_3681054945082140811m_-183393952074839849m_-1879435560768111124Signature">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font color="808080" size="3" face="'Times New Roman', Times, serif">--<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 color="808080" size="3" face="'Times New Roman', Times, serif">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font color="808080" size="3" face="'Times New Roman', Times, serif"><br>
</font></div>
<div name="divtagdefaultwrapper"><font color="808080" size="3" face="'Times New Roman', Times, serif">CH-1015 Lausanne, Switzerland<br>
</font><br>
</div>
</div>
</div>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="m_-3504863216652049674m_3681054945082140811m_-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>
<div> </div>
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<div>
<div class="m_-3504863216652049674m_3681054945082140811m_-183393952074839849h5">
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Dear all,<br>
<br>
</div>
Is it possible to do TD-DFT simulations in the presence of spin-orbit coupling?<br>
</div>
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>
<br>
<div>
<div>
<div>
<div>
<div>
<div>
<pre class="m_-3504863216652049674m_3681054945082140811m_-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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