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<div class="moz-cite-prefix">On 27/11/2024 16:34, Lorenzo Bastonero
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1E0C8F8C-C1BF-4E14-9BB7-8C4EC5747F92@uni-bremen.de">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
Dear QE Users and Developers,
<div><br>
</div>
<div>I am currently testing QE v7.4 installed via conda
(conda-forge channel). It seems that ph.x is computing epsilon
infinity (and Born effective charges) when fixed occupations
have been used in the PW calculation and even if in the input
file one explicitly asks not to do so.</div>
</blockquote>
<br>
<p>It is indeed the case, if you use ldisp=.true., Can be fixed
easily, but beware of side effects.<br>
</p>
<div class="moz-cite-prefix"><br>
</div>
<blockquote type="cite"
cite="mid:1E0C8F8C-C1BF-4E14-9BB7-8C4EC5747F92@uni-bremen.de">
<div><br>
</div>
<div>Here a sample of the PH input:</div>
<div>```</div>
<div>
<div>&INPUTPH</div>
<div> tr2_ph=1.0e-16,</div>
<div> prefix='pwscf',</div>
<div> verbosity='high',</div>
<div> epsil=.false.</div>
<div> zeu=.false.</div>
<div> zue=.false.</div>
<div> alpha_mix(1)=0.4</div>
<div> trans=.true.</div>
<div> ldisp=.true.</div>
<div> nq1=2</div>
<div> nq2=2</div>
<div> nq3=2</div>
<div>/</div>
</div>
<div>```</div>
<div>Is there something obvious I am missing, or is this
unexpected?</div>
<div><br>
</div>
<div>Best,</div>
<div>Lorenzo</div>
<div><br>
</div>
<div>
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<div>
<div>********************************</div>
<div>Lorenzo Bastonero</div>
<div><br>
</div>
<div>PhD Student</div>
<div>U Bremen Excellence Chair,<br>
Bremen Center for Computational
Materials Science,<br>
and MAPEX Center for Materials and Processes</div>
<div><br>
</div>
<div>University of Bremen</div>
<div>Faculty of Production Engineering</div>
<div>TAB-Building, Room 3.32</div>
<div>Am Fallturm 1</div>
<div>28359 Bremen, DE</div>
<br class="Apple-interchange-newline">
<a class="moz-txt-link-freetext" href="http://www.hmi.uni-bremen.de/">http://www.hmi.uni-bremen.de/</a></div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre wrap="" class="moz-quote-pre">_______________________________________________
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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