<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p>This is a completely different issue. You should open a new thread with a representative title in order to attract attention of the experts on this topic.</p>
<p><br>
</p>
<p>I am not an expert in OpenMP, so unfortunately I cannot help you. The only thing which I can suggest is to disable OpenMP and see if it works. Do you really need OpenMP for TDDFPT? Actually, TDDFPT does not have any improvement when OpenMP is enabled (as
far as I know).</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii </p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, Helvetica, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <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"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<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 Abhirup Patra <abhirupp@sas.upenn.edu><br>
<b>Sent:</b> Friday, December 20, 2019 6:44:24 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] k-point algorithm is not tested yet turbo davidson</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Dear Iurii,</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I have been trying to use QE-6.5 and the default QE-6.4.1 (compiled by myself with OpenMP) with mpi. It was working fine before, but now both the version of QE crashed without any error message or CRASH and
empty output file. But it works fine for the serial version. It seems openmp works perfectly fine with other codes but for QE.</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Any idea? It doesn't even start the scf calculation before the TDDFT calculation.
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br>
</div>
<div>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 20, 2019 at 12:32 PM Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu">abhirupp@sas.upenn.edu</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Dear Iurii,</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Many thanks. It seems that turbo_eels does not work with nspin = 2. It gives an error:</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Error in routine lr_readin (1):<br>
LSDA is not implemented</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">But it does work without npsin = 2 but with smearing and tot_charge = 0/-1/+1</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br clear="all">
</div>
<div>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Dec 19, 2019 at 11:49 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p>Thank you for clarifications! <br>
</p>
<p><br>
</p>
<p>Please note that the turbo_eels code works for the noncollinear spin-polarization (noncolin=.true.), and including the spin-orbit coupling (if needed). The turbo_eels code works for the general k-points implementation (k=0 is allowed), but it does not work
for the "gamma_only" case (i.e. using tricks to speed up calculations).<br>
</p>
<p><br>
</p>
<p>The turbo_lanczos and turbo_davidson codes (which are for the absorption spectroscopy) do not work in the spin-polarized case (both collinear and noncollinear) - yes, you are right.</p>
<p><br>
</p>
<p>Best,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822Signature">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<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">STI - IMX
<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"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>><br>
<b>Sent:</b> Thursday, December 19, 2019 5:40:47 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] k-point algorithm is not tested yet turbo davidson</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Dear Iurii,</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Thanks for the email. Sorry about not explaining it well. Here is what I meant: With spin-polarization and with gamma only kmesh none of the TDDFT code works (i.e. turbo_davidson, turbo_eels, turbo_lanczos).
So it is difficult to simulate optical spectra for a "neutral (tot_charge = 0)" doped/defected structure. By "works", I meant that I could run the regular scf-calculation and TDDFT codes for any "non-zero (tot_charge = -1 or +1)" charged structure using "gamma
only" kmesh and "non spin-polarization". <br>
</div>
<div><br>
</div>
<div><span class="gmail_default" style="font-size:large">Please let me know if it's still confusing.
<br>
</span></div>
<div><span class="gmail_default" style="font-size:large"><br>
</span></div>
<div><span class="gmail_default" style="font-size:large">Best,</span></div>
<div><span class="gmail_default" style="font-size:large">Abhirup</span></div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large"><br clear="all">
</div>
<div>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Dec 19, 2019 at 4:06 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p>Sorry, I miss the point. Could you clarify please what do you mean by saying "it works"? Do you refer to the k-points implementation of the turbo_davidson code or something else? The k-points algorithm must be disabled for all cases (neutral and charged
cases), and if this not the case, then I will modify the code in order to disable it.</p>
<p><br>
</p>
<p>Best,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750Signature">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<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">STI - IMX
<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"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>><br>
<b>Sent:</b> Wednesday, December 18, 2019 9:36:51 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] k-point algorithm is not tested yet turbo davidson</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Forgot to mention, it only happens if I do not assign any charge to the structure i.e., for neutral case. However, it works for nonzero tot_charge, spin-unpolarized situation with fixed smearing and turb_davidson
works fine.<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Thanks for your comments. <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br clear="all">
</div>
<div>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Dec 18, 2019 at 3:29 PM Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Thanks, Iurii. Yes, the spectrum with gamma point is quite reasonable but do not match with the experimental observation. It could be some other issue.
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">However, I am wondering how to do the TDDFT calculation for a doped/defected structure with extra electron or hole. I tried to use turbo_davidson starting from i) scf calculation with npsin= 2 and total magnetization
and turbo_davidson does not work since I believe it does not</div>
<div class="gmail_default" style="font-size:large">for spin-polarized system, then, I tried ii) scf calculation without any spin-polarization and the scf calculation did not run since it cannot work with an extra charge and 'fixed' occupation, and, finally,
iii) scf with smearing but turbo_davidson does not support scf calculation with smearing (ref:
<a href="https://lists.quantum-espresso.org/pipermail/users/2017-January/037363.html" target="_blank">
https://lists.quantum-espresso.org/pipermail/users/2017-January/037363.html</a>) <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I believe in this case I cannot use TDDFT of QE to calculate absorption spectra of a defected or doped structure. Am I right here?</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large"><br clear="all">
</div>
<div>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Dec 18, 2019 at 4:00 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p><font size="4">> However, I am not sure with the number of atoms (~120 or more) GW-BSE calculations with supercell is actually feasible.
</font><br>
</p>
<p><br>
</p>
<p>Yes, I understand the issue. I do not know if it is feasible. You may try to use e.g. Yambo and see how it goes. Otherwise, since you have already quite a big cell, maybe with k=0 you obtain quite a reasonably converged spectrum (to be checked w.r.t. the
cell size) at the TDDFT level in the adiabatic approximation.</p>
<p><br>
</p>
<p>Regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292Signature">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<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">STI - IMX
<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"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>><br>
<b>Sent:</b> Tuesday, December 17, 2019 4:47:01 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] k-point algorithm is not tested yet turbo davidson</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Thanks very much, Iurii. I really appreciate your answer and it does make sense to me. With gamma point only it works fine. And, you are right, my system is a solid and I am
<br>
</div>
<div class="gmail_default" style="font-size:large">trying to simulate the optical spectrum. However, I am not sure with the number of atoms (~120 or more) GW-BSE calculations with supercell is actually feasible.
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br>
</div>
<div>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Dec 17, 2019 at 7:50 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292gmail-m_-625169129654915766divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p>As you can see from the error message of the turbo_davidson code, the k-points algorithm is not supported. Only Gamma point sampling can be used.</p>
<p><br>
</p>
<p>If I understand correctly, your system is a solid, right? And you want to use a unit cell with a k-points mesh, right? The turbo_davidson cannot be used in this case. You may try to use a supercell with a Gamma point sampling. But be careful when using TDDFT
in the adiabatic approximation for the absorption spectroscopy of solids. I recommend that you check literature on this topic. Maybe you will need to resort to the BSE approach.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii Timrov<br>
</p>
<p><br>
</p>
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292gmail-m_-625169129654915766Signature">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292gmail-m_-625169129654915766divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<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">STI - IMX
<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"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292gmail-m_-625169129654915766LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-5609467102274328320gmail-m_3582128847494325293gmail-m_8357958754490129822gmail-m_-6409338969590625750gmail-m_-3301586540813001774gmail-m_-5166616141411196292gmail-m_-625169129654915766divRplyFwdMsg" dir="ltr">
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>><br>
<b>Sent:</b> Monday, December 16, 2019 6:12:08 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] k-point algorithm is not tested yet turbo davidson</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Hello, <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I am trying to use turbo_davidson starting from a SCF calculation using PBE without smearing and spin-polarization. This system is a non-metal with bandgap of 2.6 eV. I gave uniform k-mesh as follows for the
bcc structure with lattice constant of 10.34 angstrom. <br>
</div>
<br>
K_POINTS {crystal_b}<br>
9<br>
0.0 0.0 0.0 0<br>
0.0 -0.5 0.0 0<br>
0.0 -0.5 0.5 0<br>
0.5 -0.5 0.5 0<br>
0.5 -0.5 0.0 0<br>
0.5 0.0 0.0 0<br>
0.0 0.0 0.0 0<br>
0.0 0.0 0.5 0<br>
0.5 0.0 0.5 0
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">&lr_input<br>
prefix = 'pristine_pbe'<br>
outdir = './'<br>
! wfcdir = './'<br>
/<br>
&lr_dav<br>
num_eign = 35,<br>
num_init = 70,<br>
num_basis_max = 200,<br>
start = 0.0d0<br>
finish = 3.5d0<br>
step = 0.001d0<br>
broadening = 0.005d0<br>
/</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">However, I am getting the following error:</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large"> Error in routine lr_readin (1):<br>
k-point algorithm is not tested yet</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I am wondering if there is a simple way out to this problem other than explicitly testing different k mesh combinations.
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br clear="all">
</div>
<div>
<div dir="ltr">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</blockquote>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</blockquote>
</div>
</div>
</body>
</html>