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<div dir="auto">Dear Lurri,</div>
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<div dir="auto">Thanks for your suggestion.</div>
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<div id="composer_signature" dir="auto">Best regards,
<div>LIANG Xiongyi</div>
<div>Department of Materials Science and Engineering</div>
<div>City University of Hongkong </div>
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<div>-------- Original message --------</div>
<div>From: Timrov Iurii <iurii.timrov@epfl.ch> </div>
<div>Date: 19/10/2020 05:33 (GMT+08:00) </div>
<div>To: users@lists.quantum-espresso.org </div>
<div>Subject: Re: [QE-users] ph.x calculation with DPT+U </div>
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<p>Dear Liang,</p>
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<p><span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont">> It is very slow, it is normal?</span><br>
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<p>Yes</p>
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<p><span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont">> My system consists of 80 atoms...</span><br>
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<p>For such a large system DFPT+U is expected to be very slow, in particular because the calculation of <span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:12pt">d2ns_bare matrix (second "bare" derivative of the occupation matrix
ns) is computationally very expensive. I suggest to use the frozen-phonon approach (Phonopy).</span></p>
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<p><span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:12pt">Greetings,</span></p>
<p><span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont; font-size:12pt">Iurii</span></p>
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<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>
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<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>
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<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>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of LEUNG Clarence <liangxy123@hotmail.com><br>
<b>Sent:</b> Saturday, October 17, 2020 8:53:18 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] ph.x calculation with DPT+U</font>
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Dear QEusers,</div>
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Recently, I do ph.x calculation with DPT+U in QE6.6. However, it is very very slow. The output file running for four days as follows:</div>
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Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized
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<div> Calculating the dnsbare matrix...</div>
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<div> Calculating the dnsorth_cart matrix...</div>
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<div> Alpha used in Ewald sum = 2.8000</div>
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<div> Calculating the d2ns_bare matrix. It might take a while!</div>
<div> k point # 1 out of 2</div>
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The specification of my server is two nodes with 64 cores (Xeon e5) and 512G RAMs. My system consists of 80 atoms, and the input files of ph.x si as follows:</div>
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&INPUTPH
<div> outdir='',</div>
<div> prefix='',</div>
<div> tr2_ph = 1d-12,</div>
<div> ldisp = .true. ,</div>
<div> fildyn ='' ,</div>
<div> epsil=.false.,</div>
<div> trans=.true.,</div>
<div> nq1 = 1 ,</div>
<div> nq2 = 1 ,</div>
<div> nq3 = 1 ,</div>
<div> nat_todo = 1,</div>
<div> alpha_mix(1) = 0.07,</div>
<div>/</div>
79<br>
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It is very slow, it is normal? It is very appreciated that give me some advices.</div>
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Best regards,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
LIANG</div>
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Postdoc</div>
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City University of Hong Kong</div>
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