<div dir="ltr">Hi Thomas,<div><br></div><div>I am using indeed 6.2 compiled with the new xml, I should have checked the bugs first... since it is on the cluster I cannot re-compile but I will forward the information to the cluster people!</div><div><br></div><div>Thank you for bringing this to my attention, this is *really* good to know!</div><div><br>Best,</div><div>Chris </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, May 18, 2018 at 1:42 PM, Thomas Brumme <span dir="ltr"><<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
Dear Christoph,<br>
<br>
which version of QE are you using? Was it compiled with the old XML
format or the new one?<br>
The new XML format had a bug in the way the input related to the
dipole correction was saved.<br>
This was solved about a month ago:<br>
<br>
<a class="m_1832949354023410466moz-txt-link-freetext" href="https://gitlab.com/QEF/q-e/commit/81a946e15b80972f629c88e47e2545596350f31c" target="_blank">https://gitlab.com/QEF/q-e/<wbr>commit/<wbr>81a946e15b80972f629c88e47e2545<wbr>596350f31c</a><br>
<br>
see also the related issue (closed)<br>
<br>
<a class="m_1832949354023410466moz-txt-link-freetext" href="https://gitlab.com/QEF/q-e/issues/5" target="_blank">https://gitlab.com/QEF/q-e/<wbr>issues/5</a><br>
<br>
Maybe your problem is due to this. If you use 6.2.1 either download
the develop branch or<br>
compile using the old XML implementation.<br>
<br>
Regards<br>
<br>
Thomas<div><div class="h5"><br>
<br>
<div class="m_1832949354023410466moz-cite-prefix">On 18.05.2018 12:50, Christoph Wolf
wrote:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div>Dear all,</div>
<div><br>
</div>
<div>I am (again...) fighting with the dipole correction. I have
a system consisting of Ag and MgO centered in the cell around
z=0.5</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS (crystal)<br>
Ag 0.000000000 0.000000000 0.323271580<br>
Ag 0.000000000 0.500000000 0.385512833<br>
....<br>
Mg -0.000000000 0.000000000 0.721978968<br>
O 0.500000000 0.000000000 0.723372273<br>
O -0.000000000 0.500000000 0.723371161<br>
Mg 0.500000000 0.500000000 0.721975961<br>
</div>
<div><br>
</div>
<div>Then I apply tefield and dipfield with</div>
<div><br>
</div>
<div> eamp = 0.00<br>
edir = 3<br>
emaxpos = 0.95<br>
eopreg = 0.10<br>
</div>
<div><br>
</div>
<div>which means my system has no discontinuity anywhere in the
slab and the field is "physical" between 0.95+0.1-1=0.05 and
0.95 of the z direction.</div>
<div><br>
</div>
<div>The SCF cycle converges but the pot_num=11 never becomes
horizontal, rather it has a very small slope. I tried to
increase the dipole length to see if that makes a difference
but apparently it does not help either. With above input the
potential amplitude at scf convergence is <br>
</div>
<div><br>
</div>
<div> Adding external electric field<br>
<br>
Computed dipole along edir(3) : <br>
Elec. dipole 0.4894 Ry au, 1.2440
Debye<br>
Ion. dipole 0.4902 Ry au, 1.2460
Debye<br>
Dipole 0.2274 Ry au, 0.5779
Debye<br>
Dipole field 0.0008 Ry au, <br>
<br>
Potential amp. -0.0855 Ry<br>
Total length 55.5874 bohr<br>
<br>
</div>
<div><br>
</div>
<div>Is there a scenario where the dipole correction could fail
if the potential is "almost flat" in the vacuum region? If I
run the same with VASP I get a small "jump" in the potential
making it flat in the vacuum region, so I was wondering why
this does not happen (probably different approach in PWSCF)?</div>
<div><br>
</div>
<div>Input and resulting potential is attached - any help is
welcome! <br>
</div>
<div><br>
</div>
<div>Thanks in advance and with best wishes,</div>
<div>Chris <br>
</div>
<div>-- <br>
<div class="m_1832949354023410466gmail_signature">
<div dir="ltr">Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic
Science<br>
Ewha Womans University, Seoul, South Korea</div>
</div>
</div>
</div>
<br>
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<br>
</div></div><pre>______________________________<wbr>_________________
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</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
<pre class="m_1832949354023410466moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: <a class="m_1832949354023410466moz-txt-link-abbreviated" href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>
</pre>
</font></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
</div>