<div dir="ltr"><div>Dear
<span class="gmail-im">Lorenzo,</span></div><div><span class="gmail-im"><br></span></div><div><span class="gmail-im">I have changed the pbesol potential too in my next run. Usually, I use (</span><a href="https://www.materialscloud.org/work/tools/qeinputgenerator">https://www.materialscloud.org/work/tools/qeinputgenerator</a>) the website to generate input files and download pseudopotential from there. Would you let me know how I can know which type of potential is best for semiconductors/Insulators?</div><div><br></div><div>Thank you</div><div><br></div><div>Best</div><div>Hasan<br></div>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 24, 2024 at 5:13 PM Lorenzo Bastonero <<a href="mailto:lbastone@uni-bremen.de">lbastone@uni-bremen.de</a>> wrote:<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>If you’re using PBEsol there is a chance that it (wrongly) describes it as a (band) metal.<div><br></div><div>Lorenzo</div><div><br><div><div>
<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><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><a href="http://www.hmi.uni-bremen.de/" target="_blank">http://www.hmi.uni-bremen.de/</a></div></div></div></div></div></div>
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<div><br><blockquote type="cite"><div>Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor <<a href="mailto:md.sagor@maine.edu" target="_blank">md.sagor@maine.edu</a>> ha scritto:</div><br><div><div dir="ltr">Hi Lorenzo,<div><br></div><div>Thank you for your response. But Here I am using GaAs, it's a semiconductor, but still I am getting the message.</div><div><br></div><div>Thanks</div><div><br></div><div>Best</div><div>Hasan</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, May 24, 2024 at 4:51 PM Lorenzo Bastonero <<a href="mailto:lbastone@uni-bremen.de" target="_blank">lbastone@uni-bremen.de</a>> wrote:<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>Hello,<div><br></div><div>Dielectric constant in metals is “infinite”. There’s no static response to a static electric field (you would generate an electric current).</div><div>As such, any long-range correction to the force-constants is not needed in metals, if that is the reason why you were trying to compute these quantities.</div><div><br></div><div>Best,</div><div>Lorenzo</div><div><br id="m_1041296754624655148m_1561395497606540982lineBreakAtBeginningOfMessage"><div>
<div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><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><a href="http://www.hmi.uni-bremen.de/" target="_blank">http://www.hmi.uni-bremen.de/</a></div></div></div></div></div></div>
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<div><br><blockquote type="cite"><div>Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor <<a href="mailto:md.sagor@maine.edu" target="_blank">md.sagor@maine.edu</a>> ha scritto:</div><br><div><div dir="ltr"><div>Hi Dear QE Experts,</div><div><br></div><div>I am trying to calculate second order force constants for GaAs. I successfully ran pw.x, but after that when I ran ph.x, I got the following error. <br></div><div><br></div><div><b>ask # 0 from phq_readin : error # 1 no electric. field with metals</b></div><div><br></div><div>Input files are attached here. I have used epsil = .true. for phonon calculation to calculate born charge and dielectric constant. <br></div><div>Would you please give some solutions for this?</div><div><br></div><div>Best</div><div>Md Jahid Hasan</div><div>Mechanical Engg</div><div>PhD Student</div><div>University of Maine<br></div><div><br></div></div>
<span id="m_1041296754624655148m_1561395497606540982cid:f_lwl45vlx0"><<a href="http://ph.in/" target="_blank">ph.in</a>></span><span id="m_1041296754624655148m_1561395497606540982cid:f_lwl466bj1"><<a href="http://scf.in/" target="_blank">scf.in</a>></span>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br></div></div>_______________________________________________<br>
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