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<p class="MsoNormal"><span lang="EN-US">Dear Lurii,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Have you run DFPT+U by ph.x?</span></p>
<p class="MsoNormal"><span lang="EN-US">How many day it will take? One week? One month?</span></p>
<p class="MsoNormal"><span lang="EN-US">It there any strategy to accelerate it? Using NCPP? Or USPP?
</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">LIANG Xiongyi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postdoctoral Fellow<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">City University of Hong Kong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="border:none;padding:0cm"><b><span lang="EN-US">From: </span>
</b><span lang="EN-US"><a href="mailto:iurii.timrov@epfl.ch">Timrov Iurii</a><br>
<b>Sent: </b>2020</span>年<span lang="EN-US">10</span>月<span lang="EN-US">19</span>日<span lang="EN-US"> 5:33<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject: </b>Re: [QE-users] ph.x calculation with DPT+U</span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
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<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Dear Liang,<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">> It is very slow, it is normal?<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Yes<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">> My system consists of 80 atoms...<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">For such a large system DFPT+U is expected to be very slow, in particular because the calculation of d2ns_bare matrix (second "bare" derivative of the occupation matrix ns) is computationally
very expensive. I suggest to use the frozen-phonon approach (Phonopy).<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Greetings,<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Iurii<o:p></o:p></span></p>
<p><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif;color:gray">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher</span><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif;color:gray">STI - IMX - THEOS and NCCR - MARVEL</span><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif;color:gray">Swiss Federal Institute of Technology Lausanne (EPFL)</span><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Times New Roman",serif;color:gray">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</span><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US"><a href="http://people.epfl.ch/265334"><span style="font-family:"Calibri",sans-serif">http://people.epfl.ch/265334</span></a></span><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">From:</span></b><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> 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</span><span lang="EN-US"> </span>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Dear QEusers,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">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:<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized
<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> Calculating the dnsbare matrix...<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> Calculating the dnsorth_cart matrix...<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> Alpha used in Ewald sum = 2.8000<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> Calculating the d2ns_bare matrix. It might take a while!<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> k point # 1 out of 2<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><br>
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:<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">&INPUTPH
<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> outdir='',<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> prefix='',<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> tr2_ph = 1d-12,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> ldisp = .true. ,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> fildyn ='' ,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> epsil=.false.,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> trans=.true.,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> nq1 = 1 ,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> nq2 = 1 ,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> nq3 = 1 ,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> nat_todo = 1,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"> alpha_mix(1) = 0.07,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">/<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">79<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">It is very slow, it is normal? It is very appreciated that give me some advices.<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Best regards,<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">LIANG<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">Postdoc<o:p></o:p></span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-family:"Calibri",sans-serif;color:black">City University of Hong Kong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
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