<html><head></head><body><div class="ydp8565d8dyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div><br></div><div><br></div><div class="ydp8565d8dsignature"><div style="font-size:13px;font-family:Helvetica, Arial, sans-serif;"><div><font size="3" color="#a46016" face="lucida console, sans-serif"><b>Ankush Bharti</b></font></div><div><font color="#a46016" face="lucida console, sans-serif">Theoretical and Computational</font></div><div><font color="#a46016" face="lucida console, sans-serif">Condensed Matter Physics</font></div><div><font color="#a46016" face="lucida console, sans-serif">Department of Physics</font></div><div><font color="#a46016" face="lucida console, sans-serif">Himachal Pradesh University<span style="background-color:rgb(91, 136, 40);"></span></font></div><div><font color="#a46016" face="lucida console, sans-serif">Shimla-171005</font></div><div><div><font color="#a46016" face="lucida console, sans-serif">Contact: +91-9459681650<br><br></font></div><div><br></div></div></div></div></div>
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<div><b>From:</b> Ankush Bharti <ankush_bharti@ymail.com></div><div><b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org></div><div><b>Sent:</b> Saturday, 15 March 2025 at 11:34:44 am IST</div><div><b>Subject:</b> Issue regarding electrostatic potential profile</div><div><br></div>
<div><div id="ydp62f73d19yiv3397521296"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;" class="ydp62f73d19yiv3397521296ydp556f7907yahoo-style-wrap"><div><div dir="ltr">I have extracted potential profile for MoS2 in following steps:</div><div dir="ltr">1. run scf calculation</div><div dir="ltr">2. run pp.x with pp.in</div><div dir="ltr">3. run average.x with average.in</div><div dir="ltr"><br></div><div dir="ltr">But in the output, the S atoms have smaller dips than Mo, which should not be the case as S is more electronegative.</div><div dir="ltr"><br></div><div dir="ltr">Are the calculations right ???</div><div dir="ltr">Or something in the interpretation??</div><div dir="ltr"><br></div><div dir="ltr">Attached are pp.in average.in and avg.dat files <br></div><div dir="ltr"> </div><div><br></div><div class="ydp62f73d19yiv3397521296ydp556f7907signature"><div style="font-size:13px;font-family:Helvetica, Arial, sans-serif;"><div><font size="3" color="#a46016" face="lucida console, sans-serif"><b>Ankush Bharti</b></font></div><div><font color="#a46016" face="lucida console, sans-serif">Theoretical and Computational</font></div><div><font color="#a46016" face="lucida console, sans-serif">Condensed Matter Physics</font></div><div><font color="#a46016" face="lucida console, sans-serif">Department of Physics</font></div><div><font color="#a46016" face="lucida console, sans-serif">Himachal Pradesh University<span style="background-color:rgb(91, 136, 40);"></span></font></div><div><font color="#a46016" face="lucida console, sans-serif">Shimla-171005</font></div><div><div><font color="#a46016" face="lucida console, sans-serif">Contact: +91-9459681650<br><br></font></div><div><br></div></div></div></div></div></div></div></div></div>
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