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Dear Dr. Iurii,</div>
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Once again , thanks for your quick reply.<br>
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>>>>>>>Which version of Quantum ESPRESSO do you use? Can you try the latest version (v6.8)?<br>
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QE-6.7MaX</div>
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>>>>>>Which compiler and libraries do you use?</div>
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F90 (mpif90 wrapper). <br>
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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>
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>>>> Do you use norm-conserving or ultrasoft pseudopotentials?<br>
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Norm conserving with SOC <br>
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I have shared with you a folder with all input, output files and pseudopotentials.</div>
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Thank you for your help.</div>
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Regards<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
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<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>
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<div>Greetings,</div>
<div>Iurii<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 style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><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_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
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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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"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>
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</span></div>
<div><span>Any clue would be highly appreciated. <br>
</span></div>
<div><span><br>
</span></div>
<div><span>Regards<br>
</span></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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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The ecutwfc is not zero. It is 90Ry. It was incorrectly taken out while deleting some of the input.</div>
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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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Thank you for your time.<br>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
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<font style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont"" size="3" face="Calibri,Helvetica,sans-serif" color="black"><span style="font-size:12pt">> ecutwfc=0</span></font><br>
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The kinetic-energy cutoff cannot be zero.</p>
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Try the QE input generator and then adjust the input to your needs (add <font style="font-family:Calibri,Helvetica,sans-serif,serif,"EmojiFont"" size="3" face="Calibri,Helvetica,sans-serif" color="black">
<span style="font-size:12pt">noncolin=.true., lspinorb=.true.</span></font> etc.):</p>
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<a href="https://www.materialscloud.org/work/tools/qeinputgenerator" class="x_x_x_OWAAutoLink" id="LPlnk926171">https://www.materialscloud.org/work/tools/qeinputgenerator</a></p>
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HTH</p>
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Iurii<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 style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><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_x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
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thanks for your reply. The pw.x input is as follows:</div>
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&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_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
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<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_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><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>
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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>
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<br>
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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>
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<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>
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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>Can anyone please let me know how to circumvent this error?</span></span></div>
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<span><span><br>
</span></span></div>
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<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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