<div dir="ltr">On Tue, Aug 29, 2017 at 7:30 AM, Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</a>></span> wrote:<br><br><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div>Paolo, is there some quick fix for the bug?<br></div></div></div></blockquote><div><br></div><div>no, it's a tricky bug. Or maybe there is one: in my tests, the problem seems to disappear if you replace your structure (lattice only, positions are ok)<br><br>&system ibrav= 0 , celldm(1)= 8.81679607, ... /<br> CELL_PARAMETERS (alat)<br> 0.999861009 -0.000000000 -0.000000000<br> -0.499930505 0.865905034 -0.000000000<br> -0.000000000 -0.000000000 3.428582875<br><br></div><div>with the equivalent structure<br><br>&system ibrav= 4 , celldm(1)= 8.8155706147, celldm(3)=3.42905948, ... /<br><br></div><div>Why, I don't know<br><br></div><div>Paolo<br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div><div><br></div>With regards,<br><br></div>Prasenjit<br></div><div class="gmail-HOEnZb"><div class="gmail-h5"><div class="gmail_extra"><br><div class="gmail_quote">On 28 August 2017 at 21:17, 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>There is a problem with reduced-cutoff calculations (using ecutfock < 4*ecutwfc) and k-points. Thank you for reporting this<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="gmail-m_6286239886789015602h5">On Mon, Aug 28, 2017 at 8:33 AM, Prasenjit Ghosh <span dir="ltr"><<a href="mailto:prasenjit.jnc@gmail.com" target="_blank">prasenjit.jnc@gmail.com</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="gmail-m_6286239886789015602h5"><div dir="ltr"><div><div><div><div><div><div>Dear all,<br><br></div>We are doing
calculations for my system (PbI2) with hybrid functionals (using the ACE
algorithm) and norm conserving pseudopotentials. Presently we are
performing this calculations using scalar relativistic non-conserving
pseudopotentials for Pb and I. The pseudopotentials have been generated
by me using PBE functionals. I have tested these (at the level of GGA)
and it can reproduce well the lattice parameters and electronic
bandstructure of a range of different compounds (from metallic Pb to
ionic PbI2 and CsPbBr3).<br><br></div>When we perform the hybrid
calculations using GAU-PBE, we find that the total energy differs when
we use 1 core and 4 cores. The energy difference is about 0.23 Ry.
However, for both the cases, the standard GGA-PBE calculations give same
results (total energy). Even the band gap with GAU-PBE (using 1 and 4
cores) are same. A look into the output file suggests that the
difference comes from <br>-averaged Fock potential + Fock energy. <br><br></div>Since
I have generated the pseudopotential, I thought that there might be
some issue with this. Hence to cross check, I downloaded the
normconserving pseudopotentials for Pb and I from <a href="http://theossrv1.epfl.ch/Main/Pseudopotentials" target="_blank">http://theossrv1.epfl.ch/Main/<wbr>Pseudopotentials</a>
(pbe.0.3.1.tgz). For these two pseudopotentials also the total energies
(1 core vs 4 cores) differ. The input files, pseudopotential files and
the output files can be downloaded from the link given below:</div><div><br></div><div><a href="http://www.iiserpune.ac.in/%7Epghosh/QE/" target="_blank">http://www.iiserpune.ac.in/~pg<wbr>hosh/QE/</a></div><div><br></div><div>These results are reproducible on different machines, using different compilers (eg. gfortran vs intel).<br><br></div>I
think that there is a bug in the code, particularly the part where the
contributions to total energy from EXX is collected. If the developers
can suggest where exactly to look for in the code, I can give it a try
to sort it out.<br><br></div>With regards,<br><br></div>Prasenjit.<span class="gmail-m_6286239886789015602m_-1901003628794280044HOEnZb"><font color="#888888"><br clear="all"><br>-- <br><div class="gmail-m_6286239886789015602m_-1901003628794280044m_271540822837167201gmail_signature"><div dir="ltr">PRASENJIT GHOSH,<br>IISER Pune,<br>Dr. Homi Bhabha Road, Pashan<br>Pune, Maharashtra 411008, India<br><br>Phone: <a href="tel:+91%2020%202590%208203" value="+912025908203" target="_blank">+91 (20) 2590 8203</a><br>Fax: <a href="tel:+91%2020%202589%209790" value="+912025899790" target="_blank">+91 (20) 2589 9790</a></div></div>
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