<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Thanks Paolo for quick reply and attention.<br></div><div><br data-mce-bogus="1"></div><div>Yes, the discrepancy reduces to pbc case (also a bit for bc3, as mentioned by Paolo) when FFT library is included.<br data-mce-bogus="1"></div><div>(My first execution was on a clean virtual Ubuntu 16.04 only with gfortran compiler + qe internal LAPACK/BLAS without FFT & MPI )<br data-mce-bogus="1"></div><div>It seems that it depends on FFT, however for the pbc case <span class="gt-cd-cl"></span><span class="gt-cd-cl">inconsistency</span> is still there. </div><div><br data-mce-bogus="1"></div><div>Does it challenge the reliability of the results ?!<br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div>Thanks for all comments.<br data-mce-bogus="1"></div><div>Javad<br data-mce-bogus="1"></div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Paolo Giannozzi" <p.giannozzi@gmail.com><br><b>To: </b>"developers" <developers@lists.quantum-espresso.org><br><b>Cc: </b>"Seyed Javad Azimi" <j.azimi@email.kntu.ac.ir><br><b>Sent: </b>Thursday, June 28, 2018 9:27:24 AM<br><b>Subject: </b>Re: [QE-developers] ESM examples does not reproduce the reference results<br></div><div><br></div><div data-marker="__QUOTED_TEXT__"><div dir="ltr"><div>Same results in serial execution and with a different compiler. There are also some differences for the case bc3 at large |z| (> 5).<br><br></div>Paolo<br><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jun 27, 2018 at 2:40 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@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>This is what I get, and it seems ok. I found differences with reference .esm files only for the pbc case. Don't know why.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Wed, Jun 27, 2018 at 12:33 PM, Seyed Javad Azimi <span dir="ltr"><<a href="mailto:j.azimi@email.kntu.ac.ir" target="_blank">j.azimi@email.kntu.ac.ir</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div><div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000"><div>Dear Developers,<br><br>I have noticed that the ESM example in qe/PW and qe/NEB does not reproduce the reference results for calculated potentials in .esm files and the divergency is huge.<br>The reference results were calculated with 6.1 but the next releases of qe (also 6.3-rc2) does not produce compatible results with reference .esm files (the .out files are compatible).<br>I have checked with various compilers and libraries and here I have attached one executed with gfortran + internal BLAS/LAPACK.</div><br><div>Maybe it needs a small fix !</div><br><div>Best,</div><div>Javad<span class="m_5677950930252518597HOEnZb"><font color="#888888"><br> <br></font></span></div><span class="m_5677950930252518597HOEnZb"><font color="#888888"><div>-- <br></div><div>Seyed Javad Azimi<br>PhD student | Physics Department<br>K. N. Toosi University of Technology, Tehran, Iran.<br>Università di Modena e Reggio Emilia, Modena, Italia.</div></font></span></div><span class="m_5677950930252518597HOEnZb"><font color="#888888"><br>--
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<br></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div class="m_5677950930252518597gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div></div><br></div><div><br></div><div data-marker="__SIG_POST__">-- <br></div><div>Seyed Javad Azimi<br>PhD student | Physics Department<br>K. N. Toosi University of Technology, Tehran, Iran.<br>Università di Modena e Reggio Emilia, Modena, Italia.</div></div></body></html>