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<p class="MsoNormal">Dear Javad and Paolo,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you for testing the ESM examples. I have reproduced Paolo’s result on my MacOS (gfortran, FFTW3, Open-mpi). Regarding, the discrepancy between "results" and "reference" in large |z| (>5), I put wrong esm1 files in the “reference”
directory. So current results are ok for bc3. This difference is just a cosmetic one which does not affect any results.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The results for "pbc" cases are entirely wrong. I will check the origin of the error.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Javad:<o:p></o:p></p>
<p class="MsoNormal">I plotted your esm1 file; “Al001_bc1-reference.esm1” and “Al001_bc1-with6.3-rc2.esm1”. The third column (v_hartree) is different from the reference. As you mention, the results might depend on FFT. The problem originated from a FFT library
is very complicated, so it is difficult for me to solve this. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">As long as you can obtain the same results with the reference, probably your results are reliable. But please check the esm1 file carefully whether physically relevant potential profiles are obtained.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best,<o:p></o:p></p>
<p class="MsoNormal">Minoru<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">--------------------------------------------------------------------------------------------------------<o:p></o:p></p>
<p class="MsoNormal">Minoru Otani<o:p></o:p></p>
<p class="MsoNormal">National Institute of Advanced Industrial Science and Technology,<o:p></o:p></p>
<p class="MsoNormal">Research Centre for Computational Design of Advanced Functional Materials<o:p></o:p></p>
<p class="MsoNormal">E-mail: <a href="mailto:minoru.otani@aist.go.jp"><span style="color:#0563C1">minoru.otani@aist.go.jp</span></a><o:p></o:p></p>
<p class="MsoNormal">--------------------------------------------------------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">developers <developers-bounces@lists.quantum-espresso.org> on behalf of Seyed Javad Azimi <j.azimi@email.kntu.ac.ir><br>
<b>Reply-To: </b>General discussion list for Quantum ESPRESSO developers <developers@lists.quantum-espresso.org><br>
<b>Date: </b>Thursday, June 28, 2018 17:18<br>
<b>To: </b>developers <developers@lists.quantum-espresso.org><br>
<b>Subject: </b>Re: [QE-developers] ESM examples does not reproduce the reference results<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Thanks Paolo for quick reply and attention.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Yes, the discrepancy reduces to pbc case (also a bit for bc3, as mentioned by Paolo) when FFT library is included.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">(My first execution was on a clean virtual Ubuntu 16.04 only with gfortran compiler + qe internal LAPACK/BLAS without FFT & MPI )<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">It seems that it depends on FFT, however for the pbc case <span class="gt-cd-cl">inconsistency</span> is still there.
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Does it challenge the reliability of the results ?!<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Thanks for all comments.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Javad<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">From:
</span></b><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">"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<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Same results in serial execution and with a different compiler. There are also some differences for the case bc3 at large |z| (> 5).<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Paolo<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">On Wed, Jun 27, 2018 at 2:40 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Paolo<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">On Wed, Jun 27, 2018 at 12:33 PM, Seyed Javad Azimi <<a href="mailto:j.azimi@email.kntu.ac.ir" target="_blank">j.azimi@email.kntu.ac.ir</a>> wrote:<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">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.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Maybe it needs a small fix !<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Best,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">Javad</span><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#888888"><br>
<span class="m5677950930252518597hoenzb"> </span></span><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#888888">--
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#888888">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.<o:p></o:p></span></p>
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<span class="m5677950930252518597hoenzb">-- </span><br>
<span class="m5677950930252518597hoenzb">This message has been scanned for viruses and dangerous content by
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">_______________________________________________<br>
developers mailing list<br>
<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><o:p></o:p></span></p>
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<span class="hoenzb">-- </span></span><span class="hoenzb"><span style="color:#888888"><o:p></o:p></span></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#888888">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</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">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<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:black">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.<o:p></o:p></span></p>
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