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Thank you for your help and patience . Will download the QE-6.8 version and perform the calculations.</div>
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Regards </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Thursday, October 7, 2021 11:54:05 AM<br>
<b>To:</b> Elio Physics <elio-physics@live.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
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<p>Dear Elio,</p>
<p><br>
</p>
<p>The problem occurs when one uses a GNU compiler with QE6.7 because there is a bug. In QE6.8 this bug was fixed. Please note that there is no problem in both versions of QE when an INTEL compiler is used.</p>
<p><br>
</p>
<p>So please use QE6.8.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Wednesday, October 6, 2021 9:22:14 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
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Dear Dr. iurii,</div>
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Reducing the number of nodes and /or the k-points does not help. Commenting out the 'noncolin' and 'lspinorb' flags solves the issue, no matter what the number of Kpoints and ecut values used.</div>
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Regards<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Wednesday, October 6, 2021 11:54 AM<br>
<b>To:</b> Elio Physics <elio-physics@live.com>; Iurii TIMROV <iurii.timrov@epfl.ch>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
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Dear Elio,</p>
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<br>
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<font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont""><span id="x_x_divtagdefaultwrapper" style="font-size:12pt"></span></font></p>
<div style="margin-top:0; margin-bottom:0"><font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont"">> The problem is due to the fact that you use k-points pools for the pw.x run but
you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following:</font></div>
<div style="margin-top:0; margin-bottom:0"><font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont"">> mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out</font></div>
<div style="margin-top:0; margin-bottom:0"><font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont"">> mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out</font></div>
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Actually this is no longer needed. So the problem is somewhere else. Your example works for me with
<span>ifort (IFORT) 19.1.3.304 20200925</span> on my workstation with 8 cores. <br>
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In your files (<span>PAl-turbo-eels.e1813454</span>) it is written:</p>
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<span>"Program received signal SIGSEGV: Segmentation fault - invalid memory reference."</span><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<span>"#4 0x40DD8C in lr_alloc_init_"</span></p>
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<span><br>
</span></p>
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<span>The subroutine "<span>lr_alloc_init</span>" allocates arrays and it seems that the code crashes at this stage. <br>
</span></p>
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<span><br>
</span></p>
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<span><font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont""><span style="font-size:12pt">> After reproducing the examples in the TDFPPT directory (copied the exact same input files)
, I realized that the source of the error is the spin orbit coupling flags. The program exited normally when the SOC was not included. However , when the SOC is considered, the code crashes and exits</span></font><br>
</span></p>
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Can you try with SOC but by lowering the cutoff down to e.g. 50 Ry and reducing the k-mesh down to 6x6x1? Maybe there is not enough RAM in your case when SOC is included?</p>
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Do you manage to run example 16, which includes SOC and uses NC PP?</p>
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<br>
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Iurii<br>
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<br>
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<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_x_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 Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, October 6, 2021 2:10:14 PM<br>
<b>To:</b> Elio Physics; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Turbo_eels.x crashing</font>
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<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
Dear Elio,</p>
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<br>
</p>
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The problem is due to the fact that you use k-points pools for the pw.x run but you don't use k-points pools for the turbo_eels.x run. Please note that the two calculations must be parallelized in exactly the same way. So try the following:</p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
mpirun -np 64 pw.x -nk 2 < pwscf.in > pwscf.out</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<span>mpirun -np 64 turbo_eels.x -nk 2 < eels.in > eels.out</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<span><br>
</span></p>
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<span>Other comments:</span></p>
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<span><br>
</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<span>> <span>wf_collect=.true.</span><br>
</span></p>
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<span><br>
</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<span>This is no longer supported/need in the latest versions of QE<br>
</span></p>
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<span><br>
</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<span></span>> <span>occupations='fixed',</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
> <span>smearing='mp'</span></p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
Since the occupations are fixed, you don't need to specify <span>smearing='mp'</span></p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
> <span>nbnd=55</span></p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
There is not need to specify this: the turbo_eels.x code needs only occupied KS states and these are determined automatically by the pw.x code</p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
> <span>conv_thr=1.D-8</span></p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
I would recommend to push it to 1.D-10 - 1.D-15</p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
> <span>Pd 106.42 Pd.rel-pbe-n-nc.UPF</span></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
> <span>S 32.065 S.rel-pbe-n-nc.UPF</span></p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
Norm-conserving pseudopotentials from the PSlibrary are not tested, as far as I know. So be careful when using these pseudopotentials. You can try to use fully-relativistic norm-conserving pseudopotentials from the PseudoDojo library.<br>
</p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
HTH</p>
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<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
Greetings,</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
Iurii<br>
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<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Wednesday, October 6, 2021 4:52:50 AM<br>
<b>To:</b> Iurii TIMROV; Quantum Espresso users Forum<br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
<div> </div>
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<div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear Dr. Iurii,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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Once again , thanks for your quick reply.<br>
</div>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
>>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)?<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
QE-6.7MaX</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
>>>>>>Which compiler and libraries do you use?</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
F90 (mpif90 wrapper). <br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
module load gcc-5.3.0 mpi/openmpi-3.0.0/gcc-5.3.0<br>
<span>module load lapack-3.7.1</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
>>>> Do you use norm-conserving or ultrasoft pseudopotentials?<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Norm conserving with SOC <br>
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<br>
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I have shared with you a folder with all input, output files and pseudopotentials.</div>
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<br>
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Thank you for your help.</div>
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<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Regards<br>
</div>
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<br>
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<br>
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<br>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Tuesday, October 5, 2021 6:16 AM<br>
<b>To:</b> Elio Physics <elio-physics@live.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
<div> </div>
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<ol style="margin-bottom:0px; margin-top:0px">
<li>Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)?</li><li>Which compiler and libraries do you use?<br>
</li><li>Do you use norm-conserving or ultrasoft pseudopotentials?</li><li>Can you share all your input and output files (with the right cutoff etc.) and the pseudopotentials via some shared folder (e.g. Google Drive)? I will try to reproduce your problem using QE v6.8 and investigate what is happening.</li></ol>
<div><br>
</div>
<div>Greetings,</div>
<div>Iurii<br>
</div>
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<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
<div name="x_x_x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="x_x_x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
</div>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
<span style="font-family:Cambria,Georgia,serif"></span>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Monday, October 4, 2021 10:55:47 PM<br>
<b>To:</b> Iurii TIMROV; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
<div> </div>
</div>
<div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
After reproducing the examples in the TDFPPT directory (copied the exact same input files) , I realized that the source of the error is the spin orbit coupling flags. The program exited normally when the SOC was not included. However , when the SOC is considered,
the code crashes and exits with the same error:</div>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
"Backtrace for this error:
<div>--------------------------------------------------------------------------</div>
<div>A process has executed an operation involving a call to the</div>
<div>"fork()" system call to create a child process. Open MPI is currently</div>
<div>operating in a condition that could result in memory corruption or</div>
<div>other system errors; your job may hang, crash, or produce silent</div>
<div>data corruption. The use of fork() (or system() or other calls that</div>
<div>create child processes) is strongly discouraged.</div>
<div><br>
</div>
<div>4 0x40DD8C in lr_alloc_init_
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>--------------------------------------------------------------------------</div>
<span>mpirun noticed that process rank 3 with PID 0 on node kcn159 exited on signal 11 (Segmentation fault)."</span></div>
<div><span><br>
</span></div>
<div><span>I tried to look if there was some additional flags in the scf input file, other than those for a usual scf calculation, but I could not find any. I do not really know what is going on.</span></div>
<div><span><br>
</span></div>
<div><span>Any clue would be highly appreciated. <br>
</span></div>
<div><span><br>
</span></div>
<div><span>Regards<br>
</span></div>
<div><br>
</div>
<span></span><br>
</div>
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<br>
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<div id="x_x_x_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 Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Monday, October 4, 2021 12:10 PM<br>
<b>To:</b> Iurii TIMROV <iurii.timrov@epfl.ch>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Turbo_eels.x crashing</font>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while deleting some of the input.</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I will try to reproduce the examples given in the TDFFPT directory. If these don't work, I will get back to you.</div>
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<br>
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Thank you for your time.<br>
</div>
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<br>
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<div id="x_x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Monday, October 4, 2021 11:55 AM<br>
<b>To:</b> Elio Physics <elio-physics@live.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
<div> </div>
</div>
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<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont""><span style="font-size:12pt">> ecutwfc=0</span></font><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
The kinetic-energy cutoff cannot be zero.</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
Try the QE input generator and then adjust the input to your needs (add <font size="3" face="Calibri,Helvetica,sans-serif" color="black" style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont"">
<span style="font-size:12pt">noncolin=.true., lspinorb=.true.</span></font> etc.):</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="x_x_x_x_x_OWAAutoLink" id="LPlnk926171">https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">
<br>
</p>
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HTH</p>
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<br>
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Iurii<br>
</p>
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<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
<div name="x_x_x_x_x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
<div name="x_x_x_x_x_divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font color="808080" style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
<span style="font-family:Cambria,Georgia,serif">+41 21 69 34 881</span></font></div>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><br>
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<div id="x_x_x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Monday, October 4, 2021 3:29:17 PM<br>
<b>To:</b> Iurii TIMROV; Quantum Espresso users Forum<br>
<b>Subject:</b> Re: Turbo_eels.x crashing</font>
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Dear Dr. Timrov,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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thanks for your reply. The pw.x input is as follows:</div>
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<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
&control
<div> prefix='pds2'</div>
<div> calculation='scf',</div>
<div> restart_mode='from_scratch',</div>
<div> tstress=.true.,</div>
<div> tprnfor=.true.,</div>
<div> nstep=2000</div>
<div> pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED',</div>
<div> wf_collect=.true.,</div>
<div> outdir='/',</div>
<div> etot_conv_thr=1.0D-5</div>
<div> forc_conv_thr=2.5D-4</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div> /</div>
<div> &system</div>
<div> ibrav=4 ,A=4.376, C=18 nat=3, ntyp= 2, ecutwfc=0 , nbnd=55, occupations='smearing', noncolin=.true., lspinorb=.true., smearing='mp', degauss=0.005</div>
<div><br>
</div>
<div>/</div>
<div> &electrons</div>
<div> electron_maxstep=750</div>
<div> conv_thr=1.D-8,</div>
<div> mixing_beta=0.2D0,</div>
<div> mixing_mode='plain',</div>
<div> diago_david_ndim=2,</div>
<div><br>
</div>
<div> /</div>
<div>&ions</div>
<div> ion_dynamics ='bfgs'</div>
<div>/</div>
<div> &cell</div>
<div> cell_dynamics='bfgs'</div>
<div> press=0.0</div>
<div> cell_dofree='2Dxy'</div>
<div>/</div>
<div><br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div> Pd 106.42 Pd.rel-pbe-n-nc.UPF</div>
<div> S 32.065 S.rel-pbe-n-nc.UPF</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS crystal</div>
.</div>
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.</div>
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.
<div>K_POINTS {automatic}</div>
<span>10 10 1 0 0 0</span><br>
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<div id="x_x_x_x_x_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 Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Monday, October 4, 2021 3:29 AM<br>
<b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Turbo_eels.x crashing</font>
<div> </div>
</div>
<div dir="ltr">Dear Elie,<br>
<br>
Can you provide please your input file for the pw.x code?<br>
<br>
Greetings,<br>
Iurii<br>
<br>
--<br>
Dr. Iurii TIMROV<br>
Senior Research Scientist<br>
Theory and Simulation of Materials (THEOS)<br>
Swiss Federal Institute of Technology Lausanne (EPFL)<br>
CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881<br>
http://people.epfl.ch/265334<br>
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<div id="x_x_x_x_x_x_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 Elio Physics <Elio-Physics@live.com><br>
<b>Sent:</b> Sunday, October 3, 2021 12:21:47 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Turbo_eels.x crashing</font>
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Dear all, <br>
</div>
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I am trying to calculate the absorption spectrum using the turbo_eels.x toolset . My system is metallic and has noncollinear spin-orbit coupling switched on, which means I cannot use neither turbo_davidson nor turbo_lanczos. For that matter , my turbo_eels
input is :<br>
</div>
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&lr_input
<div>prefix='pds'</div>
<div>outdir='/'</div>
<div>restart_step=50</div>
<div>restart=.false.</div>
<div>/</div>
<div>&lr_control</div>
<div>calculator='lanczos'</div>
<div>itermax=500</div>
<div>q1=0.001</div>
<div>q2=0.000</div>
<div>q3=0.000</div>
<span>/</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>The code starts by doing an nscf calculation but , right after that, it crashes. Looking at the error file, I found the following:</span></div>
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<span><br>
</span></div>
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<span>program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br>
</span></div>
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<span>
<div>Backtrace for this error:</div>
<div>#0 0x2B22A841FB97</div>
<div>#1 0x2B22A841ED90</div>
<div>#2 0x2B22A906091F</div>
<div>#3 0x2B22A90B1C76</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113
<div>#0 0x2AC6091BCB97</div>
<div>#1 0x2AC6091BBD90</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<div>#2 0x2AC609DFD91F</div>
<div>#3 0x2AC609E4EC76</div>
<div>#4 0x40DD8C in lr_alloc_init_</div>
<div>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</div>
<span>#5 0x404CFE in MAIN__ at lr_eels_main.f90:113</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span>Can anyone please let me know how to circumvent this error?</span></span></div>
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<span><span><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span>Thanks in advance</span></span></div>
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<span><span><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span>Elie Moujaes</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span>Federal University of Rondonia</span></span></div>
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<span><span>Portyo Velho</span></span></div>
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<span><span>Brazil<br>
</span></span></div>
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