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<p><span>Dear Deepti Rajpoot</span>,</p>
<p><br>
</p>
<p>Please provide all input and output files for QE7.0 via Google Drive and then we will investigate this problem.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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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>
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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 deepti rajpoot <deeptirajpoot03@gmail.com><br>
<b>Sent:</b> Monday, February 28, 2022 12:15:32 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Error in ph.x calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Users
<div>I am facing a problem during phonon calculation at gamma point as well as in phonon dispersion for 20 atom cell with Hubbard U corrections using QE 6.5/6.6/7.0. It is printing d2ns_bare matrix as bellow</div>
<div><br>
</div>
<div> Calculating the d2ns_bare matrix. It might take a while!<br>
k point # 1 out of 72<br>
k point # 2 out of 72<br>
k point # 3 out of 72<br>
k point # 4 out of 72<br>
k point # 5 out of 72<br>
k point # 6 out of 72<br>
k point # 7 out of 72<br>
k point # 8 out of 72<br>
k point # 9 out of 72<br>
k point # 10 out of 72<br>
k point # 11 out of 72<br>
k point # 12 out of 72<br>
k point # 13 out of 72<br>
k point # 14 out of 72<br>
k point # 15 out of 72<br>
k point # 16 out of 72<br>
k point # 17 out of 72<br>
k point # 18 out of 72<br>
k point # 19 out of 72<br>
k point # 20 out of 72<br>
k point # 21 out of 72<br>
k point # 22 out of 72<br>
k point # 23 out of 72<br>
k point # 24 out of 72<br>
k point # 25 out of 72<br>
k point # 26 out of 72<br>
k point # 27 out of 72<br>
k point # 28 out of 72<br>
k point # 29 out of 72<br>
k point # 30 out of 72<br>
k point # 31 out of 72<br>
k point # 32 out of 72<br>
k point # 33 out of 72<br>
k point # 34 out of 72<br>
k point # 35 out of 72<br>
k point # 36 out of 72<br>
k point # 37 out of 72<br>
k point # 38 out of 72<br>
k point # 39 out of 72<br>
k point # 40 out of 72<br>
k point # 41 out of 72<br>
k point # 42 out of 72<br>
k point # 43 out of 72<br>
k point # 44 out of 72<br>
k point # 45 out of 72<br>
k point # 46 out of 72<br>
k point # 47 out of 72<br>
k point # 48 out of 72<br>
k point # 49 out of 72<br>
k point # 50 out of 72<br>
k point # 51 out of 72<br>
k point # 52 out of 72<br>
k point # 53 out of 72<br>
k point # 54 out of 72<br>
k point # 55 out of 72<br>
k point # 56 out of 72<br>
k point # 57 out of 72<br>
k point # 58 out of 72<br>
k point # 59 out of 72<br>
k point # 60 out of 72<br>
k point # 61 out of 72<br>
k point # 62 out of 72<br>
k point # 63 out of 72<br>
k point # 64 out of 72<br>
k point # 65 out of 72<br>
k point # 66 out of 72<br>
k point # 67 out of 72<br>
k point # 68 out of 72<br>
k point # 69 out of 72<br>
k point # 70 out of 72<br>
k point # 71 out of 72<br>
k point # 72 out of 72<br>
PHONON : 2d 7h16m CPU 2d 8h18m WALL<br>
<br>
<br>
<br>
Representation # 1 mode # 1<br>
<br>
Self-consistent Calculation<br>
<br>
Pert. # 1: Fermi energy shift (Ry) = 3.9014E-02 -2.1176E-22<br>
</div>
<div><br>
</div>
<div>and then showing the following error with 6.6</div>
<div><br>
</div>
<div>/pfshome/drajpoot/.bashrc: line 34: ulimit: stack size: cannot modify limit: Operation not permitted<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source<br>
ph.x 0000000000F521A3 Unknown Unknown Unknown<br>
libpthread-2.17.s 00007F407D861100 Unknown Unknown Unknown<br>
ph.x 000000000077C62D Unknown Unknown Unknown<br>
ph.x 0000000000791035 Unknown Unknown Unknown<br>
ph.x (deleted) 000000000078D1B2 Unknown Unknown Unknown<br>
ph.x 0000000000788608 Unknown Unknown Unknown<br>
ph.x (deleted) 00000000004C3DCA Unknown Unknown Unknown<br>
ph.x 00000000004A7096 Unknown Unknown Unknown<br>
ph.x 000000000040FE74 do_phonon_ 104 do_phonon.f90<br>
ph.x (deleted) 000000000040A0EE Unknown Unknown Unknown<br>
ph.x 000000000040A022 Unknown Unknown Unknown<br>
<a href="http://libc-2.17.so">libc-2.17.so</a> 00007F407D1B0B15 __libc_start_main Unknown Unknown<br>
ph.x 0000000000409F29 Unknown Unknown Unknown<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>error in 7.0</div>
<div>/pfshome/drajpoot/.bashrc: line 34: ulimit: stack size: cannot modify limit: Operation not permitted<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source<br>
ph.x 0000000001025A8D Unknown Unknown Unknown<br>
libpthread-2.17.s 00007F1DEC98D100 Unknown Unknown Unknown<br>
ph.x 0000000000D55B5D Unknown Unknown Unknown<br>
ph.x 0000000000D3876D dgcxc_ 312 xc_wrapper_d_gga.f90<br>
ph.x 0000000000641CA0 Unknown Unknown Unknown<br>
ph.x (deleted) 000000000049B8C8 Unknown Unknown Unknown<br>
ph.x 0000000000463C38 initialize_ph_ 79 initialize_ph.f90<br>
ph.x 000000000040CA49 Unknown Unknown Unknown<br>
ph.x 00000000004071AF Unknown Unknown Unknown<br>
ph.x (deleted) 000000000040711E Unknown Unknown Unknown<br>
<a href="http://libc-2.17.so">libc-2.17.so</a> 00007F1DEC2DCB15 __libc_start_main Unknown Unknown<br>
ph.x 0000000000407029 Unknown Unknown Unknown<br>
</div>
<div><br>
</div>
<div>I tried changing the number of processors and also checked the ulimit, it is already unlimited.</div>
<div>Kindly help me regarding this problem.</div>
<div><br>
</div>
<div>Thank you</div>
<div><br>
</div>
<div>Yours Sincerely,</div>
<div>Deepti Rajpoot</div>
<div>Research Scholar</div>
<div>Indian Institute of Science Education and Research Bhopal</div>
<div>Bhopal, Madhya Pradesh,</div>
<div>India</div>
</div>
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