<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear Iurii,</div><div><br></div><div>Yes, It can run successfully after setting <span style="font-family: Calibri, Helvetica, sans-serif; font-size: 16px;">d0psi_rs = .false.</span>. Thanks for your help.</div><div><br></div><div><br></div><div><div>Kind regards</div><div>Weijie Zhou</div><div><br></div><div><br></div><div><div>---------------------------</div><div>University of Leeds</div><div>PhD student</div><div>Weijie Zhou</div></div></div><div><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>发件人:</b> "Iurii TIMROV" <iurii.timrov@epfl.ch>;</div><div><b>发送时间:</b> 2022年1月17日(星期一) 晚上6:13</div><div><b>收件人:</b> "飘"<508682179@qq.com>;"Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>主题:</b> Re: Re： [QE-users] error on running turbo_lanczos.x with MPI</div></div><div><br></div>
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<p>Dear Weijie,</p>
<p><br>
</p>
<p>If you examine the output file of the turbo_lanczos.x calculation you will see the following message:</p>
<p><br>
</p>
<p></p>
<div><span style="color: rgb(255, 0, 0);">Calculation of the dipole in real space</span><br>
<span style="color: rgb(255, 0, 0);">Real space dipole + USPP is not supported</span></div>
<p></p>
<p><br>
</p>
<p>So either you should use norm-conserving pseudopotentials with the option <span>
d0psi_rs = .true.</span> or you can use ultrasoft pseudopotentials with the option
<span>d0psi_rs = .false.</span></p>
<p><span><br>
</span></p>
<p><span>HTH</span></p>
<p><span><br>
</span></p>
<p><span>Iurii</span></p>
<p><span><br>
</span></p>
<p><span>P.S.: Next time please share also the input and output files of the pw.x program.</span><br>
</p>
<p><br>
</p>
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<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> 飘 <508682179@qq.com><br>
<b>Sent:</b> Monday, January 17, 2022 6:35:54 AM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re： [QE-users] error on running turbo_lanczos.x with MPI</font>
<div> </div>
</div>
<div>
<div>
<div style=" ; ; ;; ">Dear Iurii,</div>
<div style=" ; ; ;; "><br>
</div>
<div style=" ; ; ;; ">As your suggestion, I tried QE7.0, but the error is still there. You can access the relative input & output files in</div>
<div style=" ; ; ;; "><br>
</div>
<div style=" ; ; ;; "><a href="https://drive.google.com/drive/folders/1BObhh63QFBB-oYX1su9aFFGWWTqfYhyn?usp=sharing" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(30, 84, 148);">https://drive.google.com/drive/folders/1BObhh63QFBB-oYX1su9aFFGWWTqfYhyn?usp=sharing</a></div>
<div style=" ; ; ;; "><br>
</div>
<div style=" ; ; ;; ">
<div>I hope it can make some help. Thanks.</div>
<div><br>
</div>
<div>Kind regards</div>
<div>Weijie Zhou</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div>---------------------------</div>
<div>University of Leeds</div>
<div>PhD student</div>
<div>Weijie Zhou</div>
</div>
</div>
</div>
<div>
<div><br>
</div>
<div><br>
</div>
<div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ 原始邮件 ------------------</div>
<div style="font-size: 12px;background:#efefef;padding:8px;">
<div><b>发件人:</b> "Iurii TIMROV" <iurii.timrov@epfl.ch>;</div>
<div><b>发送时间:</b> 2022年1月13日(星期四) 晚上8:53</div>
<div><b>收件人:</b> "飘"<508682179@qq.com>;"Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div>
<div></div>
<div><b>主题:</b> Re: [QE-users] error on running turbo_lanczos.x with MPI</div>
</div>
<div><br>
</div>
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<p>Dear <span>Weijie Zhou</span>,</p>
<p><br>
</p>
<p>Can you try QE 7.0? If you still have the same problem, share your input and output files (via e.g. Google Drive).</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<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 飘 via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Thursday, January 13, 2022 12:51:40 PM<br>
<b>To:</b> users<br>
<b>Subject:</b> [QE-users] error on running turbo_lanczos.x with MPI</font>
<div> </div>
</div>
<div>Dear QE users,
<div><br>
</div>
<div>I am using qe-6.5 version to run turbo_lanczos.x with MPI. It is fine to finish the calculation when using norm-conserving or optimized norm-conserving vanderbilt pseudopotentail, but the error happens when ultrasoft pseudopotential is used as:</div>
<div><br>
</div>
<div>
<div> Program turboTDDFT v.6.5 starts on 12Jan2022 at 13:48:29 </div>
<div><br>
</div>
<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div> URL http://www.quantum-espresso.org", </div>
<div> in publications or presentations arising from this work. More details at</div>
<div> http://www.quantum-espresso.org/quote</div>
<div><br>
</div>
<div> Parallel version (MPI), running on 16 processors</div>
<div><br>
</div>
<div> MPI processes distributed on 16 nodes</div>
<div> R & G space division: proc/nbgrp/npool/nimage = 16</div>
<div><br>
</div>
<div> Reading xml data from directory:</div>
<div><br>
</div>
<div> ../../tmp_Mo_h_p_scf_lda_USPP/Mo_h_p.save/</div>
<div><br>
</div>
<div> IMPORTANT: XC functional enforced from input :</div>
<div> Exchange-correlation= PZ</div>
<div> ( 1 1 0 0 0 0 0)</div>
<div> Any further DFT definition will be discarded</div>
<div> Please, verify this is what you really want</div>
<div><br>
</div>
<div> </div>
<div> Parallelization info</div>
<div> --------------------</div>
<div> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div> Min 2610 2610 651 401385 401385 50172</div>
<div> Max 2612 2612 654 401396 401396 50178</div>
<div> Sum 41777 41777 10437 6422239 6422239 802807</div>
<div> </div>
<div><br>
</div>
<div> Check: negative core charge= -0.000003</div>
<div><br>
</div>
<div> negative rho (up, down): 9.303E-01 0.000E+00</div>
<div> Reading collected, re-writing distributed wavefunctions</div>
<div> Symmetries are disabled for the gamma_only case</div>
<div><br>
</div>
<div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div>
<div> a serial algorithm will be used</div>
<div><br>
</div>
<div><br>
</div>
<div> =-----------------------------------------------------------------=</div>
<div><br>
</div>
<div> Please cite the TDDFPT project as:</div>
<div> O. B. Malcioglu, R. Gebauer, D. Rocca, and S. Baroni,</div>
<div> Comput. Phys. Commun. 182, 1744 (2011)</div>
<div> and</div>
<div> X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni,</div>
<div> Comput. Phys. Commun. 185, 2080 (2014)</div>
<div> in publications and presentations arising from this work.</div>
<div><br>
</div>
<div> =-----------------------------------------------------------------=</div>
<div><br>
</div>
<div> Ultrasoft (Vanderbilt) Pseudopotentials</div>
<div><br>
</div>
<div> Normal read</div>
<div><br>
</div>
<div> Gamma point algorithm</div>
<div><br>
</div>
<div> Calculation of the dipole in real space</div>
<div> Real space dipole + USPP is not supported</div>
<div><br>
</div>
<div>--------------------------------------------------------------------------</div>
<div>mpirun has exited due to process rank 0 with PID 0 on</div>
<div>node dc1s2b3c exiting improperly. There are three reasons this could occur:</div>
<div><br>
</div>
<div>1. this process did not call "init" before exiting, but others in</div>
<div>the job did. This can cause a job to hang indefinitely while it waits</div>
<div>for all processes to call "init". By rule, if one process calls "init",</div>
<div>then ALL processes must call "init" prior to termination.</div>
<div><br>
</div>
<div>2. this process called "init", but exited without calling "finalize".</div>
<div>By rule, all processes that call "init" MUST call "finalize" prior to</div>
<div>exiting or it will be considered an "abnormal termination"</div>
<div><br>
</div>
<div>3. this process called "MPI_Abort" or "orte_abort" and the mca parameter</div>
<div>orte_create_session_dirs is set to false. In this case, the run-time cannot</div>
<div>detect that the abort call was an abnormal termination. Hence, the only</div>
<div>error message you will receive is this one.</div>
<div><br>
</div>
<div>This may have caused other processes in the application to be</div>
<div>terminated by signals sent by mpirun (as reported here).</div>
<div><br>
</div>
<div>You can avoid this message by specifying -quiet on the mpirun command line.</div>
<div>--------------------------------------------------------------------------</div>
</div>
<div><br>
</div>
<div>If you have any clue about this error, please help me. Thank you.</div>
<div><br>
</div>
<div><br>
</div>
<div>Best wishes，</div>
<div>Weijie Zhou</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>---------------------------</div>
<div>University of Leeds</div>
<div>PhD student</div>
<div>Weijie Zhou</div>
</div>
</div>
</div></div>