<div dir="ltr"><div>Sorry, forgot to attach the make.sys file.<br><br></div>Prasenjit<br></div><div class="gmail_extra"><br><div class="gmail_quote">On 6 May 2016 at 11:37, Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div>Dear Iurii,<br><br></div>Thank you for your reply. I did not do any modification of the code.<br><br></div>As per your suggestion, I commented out lines 65 and 66 in dv_of_drho.f90 and ran the phonon calculation again. However, this time I get a segmentation fault just after the code prints out the list of modes, their symmetries and enters the routine to do the linear response calculations with an external electric field to compute born effective charges and dielectric constant.<br><br></div>I am attaching the input files for PW and PH and the pseudopotential files. The pseudopotentials are with non linear core corrections. We are interested into studying the effects of van der Waals interaction in the vibrational modes of the system and the dielectric constant. Please note that for the same system, with same pseudopotentials, we could successfully run the phonon calculations using QE-5.2.1. The only difference here is the inclusion of vdW through Grimme's in the relax and scf calculations.<br><br></div><br></div>The machine is a POWER7 3.83GHz. Attached is the make.sys where you can find the compile and library specifications.<br><br></div>With regards,<br><br></div>Prasenjit<br><div><div> <div><div><br><br><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On 5 May 2016 at 19:52, Timrov Iurii <span dir="ltr"><<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div class="h5">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Dear Prasenjit Gnosh,<br>
</p>
<p><br>
</p>
<p>The subroutine dv_of_drho.f90 was moved from espresso/PHonon/PH to espresso/LR_Modules, because there have been some restructuring in the Quantum ESPRESSO 5.4.0. You may try to comment out the lines 65 and 66 in dv_of_drho.f90 and see if this solves the
problem (I think it should). Did you do any modifications in the code or use the original version 5.4.0? The check lines 65 and 66 were introduced in order to avoid the wrong usage of this subroutine in other parts of Quantum ESPRESSO when trying to use the
non-linear core correction in some specific cases.</p>
<p><br>
</p>
<p>Could you report please the input files of your calculations (PWscf and PHonon), version of the compiler and libraries, and the information about the machine on which you run the code. This will be very helpful for us to examine closer such a wrong behaviour of
the code. Thank you for reporting!<br>
</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Iurii <br>
</p>
<p><br>
</p>
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<div dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> on behalf of Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>><br>
<b>Sent:</b> Thursday, May 5, 2016 2:47 PM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> [Pw_forum] Possible bug in PHonon 5.4.0</font>
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<div>Dear developers,<br>
<br>
I was trying to do phonon calculations with version 5.4.0<br>
<br>
The calculation crashed with the following message:<br>
<br>
from dv_of_drho : error # 1<br>
drhoc is not present in the input of the routine<br>
<br>
<br>
</div>
When I tried to look for the dv_of_rho subroutine, I do not find the file in the distribution. However, in version 5.3.0, there is a file "dv_of_drho.f90" in the PH directory.<br>
<br>
</div>
With regards,<br>
<br>
</div>
Prasenjit<br>
<div>
<div>
<div>-- <br>
<div>
<div dir="ltr">PRASENJIT GHOSH,<br>
IISER Pune,<br>
Dr. Homi Bhabha Road, Pashan<br>
Pune, Maharashtra 411008, India<br>
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Phone: +91 (20) 2590 8203<br>
Fax: +91 (20) 2589 9790</div>
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