<div dir="ltr"><div>Dear Expertise</div><div><br></div><div>Let me say I am calculating the energy bandgap of a semiconductor, which doesn't have reported value in literature. <br></div><div>What is the parameter that I need to check to say the ecutwfc/ecutrho is sufficient and the value ot
energy bandgap
is correct?</div><div><br></div><div>Thank you for your support</div><div><br></div><div>With Best Regards<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Oct 13, 2020 at 1:06 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</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 dir="ltr"><div>As long as your cutoffs are sufficiently good to get the desired accuracy on the targeted properties, there is no problem. The cutoffs suggested in the PP file are on the safe side and thus quite high, if I remember correctly.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 12, 2020 at 2:56 PM ENDALE ABEBE <<a href="mailto:endtse@gmail.com" target="_blank">endtse@gmail.com</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 dir="ltr"><div>Dear Expertise <br></div><div><br></div><div>The suggested values of the ecutrho and ecutwfc are making my calculation expensive. For instance, in the pseudo potential file of Bi,
<a href="https://www.quantum-espresso.org/upf_files/Bi.pbe-dn-kjpaw_psl.1.0.0.UPF" target="_blank">Bi.pbe-dn-kjpaw_psl.1.0.0.UPF</a>, these are:</div><div>
<pre> Suggested minimum cutoff for wavefunctions: 45. Ry
Suggested minimum cutoff for charge density: 455. Ry</pre>Is there any problem if I use less values than these as much as the total energy of the system converges?</div><div><br></div><div>Thank you in advance for your response.</div><div><br></div><div>With Regards<br></div><div><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="color:rgb(153,153,153)"><span style="background-color:rgb(0,0,0)"><span></span></span><span style="color:rgb(0,0,255)">Endale Abebe</span></span></div><div><span style="color:rgb(0,0,255)">Program coordinator and </span><span style="color:rgb(0,0,255)"><span><span style="color:rgb(0,0,255)">Lecturer</span></span></span></div><div><span style="color:rgb(0,0,255)">Faculty of Materials Science and Engineering</span></div><div><span style="color:rgb(0,0,255)">Jimma Institute of Technology</span></div><div><span style="color:rgb(0,0,255)">Jimma University<br></span></div><div><span style="color:rgb(0,0,255)">P.O.Box 378, Jimma, Ethiopia</span></div><div><span style="color:rgb(0,0,255)">Mobile: +251921381598</span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" 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" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="color:rgb(153,153,153)"><span style="background-color:rgb(0,0,0)"><span></span></span><span style="color:rgb(0,0,255)">Endale Abebe</span></span></div><div><span style="color:rgb(0,0,255)">Program coordinator and </span><span style="color:rgb(0,0,255)"><span><span style="color:rgb(0,0,255)">Lecturer</span></span></span></div><div><span style="color:rgb(0,0,255)">Faculty of Materials Science and Engineering</span></div><div><span style="color:rgb(0,0,255)">Jimma Institute of Technology</span></div><div><span style="color:rgb(0,0,255)">Jimma University<br></span></div><div><span style="color:rgb(0,0,255)">P.O.Box 378, Jimma, Ethiopia</span></div><div><span style="color:rgb(0,0,255)">Mobile: +251921381598</span><br></div></div></div></div></div></div></div></div></div></div></div></div></div>