<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">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><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><div>
<meta charset="UTF-8"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><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">http://www.hmi.uni-bremen.de/</div></div></div></div></div></div>
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