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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>
<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 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>
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