<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Moon: there is no point in using any smearing in an insulator (but for plotting the DOS, possibly, but that would be for post-processing purposes only). In order to compute the DOS, you may want to try the tetrahedron method, which is implemented in QE, although I do not know exactly how … Otherwise, Gaussian (or any other smearing) would do, but only in the post-processing phase … HTH — SB<div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On 7 Aug 2018, at 09:59, 문태환 <<a href="mailto:th4512@cau.ac.kr" class="">th4512@cau.ac.kr</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div id="divtagdefaultwrapper" dir="ltr" style="caret-color: rgb(0, 0, 0); font-style: normal; font-variant-caps: normal; font-weight: normal; 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; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;" class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div class="">Dear Stefano,</div><div class=""><br class=""></div><div class="">Your advice has helped a lot.</div><div class=""><br class=""></div><div class=""><span class="">If I can ask you one more question</span>, can I calculate the fermi energy for semiconductor material if I use DOS calculations using 'gaussian smearing' instead of 'occupations = fixed'?</div><div class=""><br class=""></div><div class="">Thank you again.</div><br class=""><p style="margin-top: 0px; margin-bottom: 0px;" class=""></p><div style="margin-top: 0px; margin-bottom: 0px;" class=""><br class=""></div><div style="margin-top: 0px; margin-bottom: 0px;" class="">Moon Taehwan, chung-ang university</div></div><hr tabindex="-1" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; display: inline-block; width: 750.671875px;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class=""></span><div id="divRplyFwdMsg" dir="ltr" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><font face="Calibri, sans-serif" style="font-size: 11pt;" class=""><b class="">보낸 사람:</b><span class="Apple-converted-space"> </span>Stefano Baroni <<a href="mailto:baroni@sissa.it" class="">baroni@sissa.it</a>> 대신 users <<a href="mailto:users-bounces@lists.quantum-espresso.org" class="">users-bounces@lists.quantum-espresso.org</a>><br class=""><b class="">보낸 날짜:</b><span class="Apple-converted-space"> </span>2018년 8월 7일 화요일 오후 4:42:30<br class=""><b class="">받는 사람:</b><span class="Apple-converted-space"> </span>Quantum Espresso users Forum<br class=""><b class="">제목:</b><span class="Apple-converted-space"> </span>Re: [QE-users] How to obtain fermi energy through pDOS calculation of quantum espresso?</font><div class=""> </div></div><div class="" style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; line-break: after-white-space;">Hi ???,<div class=""><br class=""></div><div class="">The energy zero in any infinite system is arbitrary. In the lack of a surface, only energy differences matter. </div><div class="">The zero-temperature Fermi energy of an insulator is also arbitrary, though usually assumed to lie at the middle of the gap.</div><div class=""><br class=""></div><div class="">Hope this helps.</div><div class=""><br class=""></div><div class="">Meanwhile, would you mind signing your posts with your name and affiliation?</div><div class=""><br class=""></div><div class="">Thanks — Stefano B<br class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">On 7 Aug 2018, at 09:17, 문태환 <<a href="mailto:th4512@cau.ac.kr" class="">th4512@cau.ac.kr</a>> wrote:</div><br class="x_Apple-interchange-newline"><div class=""><div id="x_divtagdefaultwrapper" dir="ltr" class="" style="font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; font-size: 12pt; font-family: Calibri, Helvetica, sans-serif;"><p class="" style="margin-top: 0px; margin-bottom: 0px;"></p><div class="x_m_1607525124506351185gmail-redraft-text x_m_1607525124506351185gmail-nova-e-text--size-m x_m_1607525124506351185gmail-nova-e-text--color-inherit x_m_1607525124506351185gmail-nova-e-text--spacing-s x_m_1607525124506351185gmail-nova-e-text x_m_1607525124506351185gmail-nova-e-text--family-sans-serif" style="font-size: 14px; border: 0px; margin: 0px 0px 15px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; line-height: 1.3; background-color: rgb(244, 244, 244);">Hello. I am a beginner to try DFT calculations using quantum espresso (GUI BURAI) for the first time.</div><div class="x_m_1607525124506351185gmail-redraft-text x_m_1607525124506351185gmail-nova-e-text--size-m x_m_1607525124506351185gmail-nova-e-text--color-inherit x_m_1607525124506351185gmail-nova-e-text--spacing-s x_m_1607525124506351185gmail-nova-e-text x_m_1607525124506351185gmail-nova-e-text--family-sans-serif" style="font-size: 14px; border: 0px; margin: 0px 0px 15px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; line-height: 1.3; background-color: rgb(244, 244, 244);">An attempt was made to calculate the SCF and pDOS using the CIF-file of the organic-inorganic hybrid material (eg MAPbI3). I wanted to get the fermi energy, but I could not find it in the output file of nscf, dos, pdos, scf, etc. because I was immature and calculated occupation as 'fixed'.</div><div class="x_m_1607525124506351185gmail-redraft-text x_m_1607525124506351185gmail-nova-e-text--size-m x_m_1607525124506351185gmail-nova-e-text--color-inherit x_m_1607525124506351185gmail-nova-e-text--spacing-s x_m_1607525124506351185gmail-nova-e-text x_m_1607525124506351185gmail-nova-e-text--family-sans-serif" style="font-size: 14px; border: 0px; margin: 0px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; line-height: 1.3; background-color: rgb(244, 244, 244);"><span class=""><span class="">The problem is that the energy of HOMO and LUMO is calculated as about 1.1 eV and 4.4 eV, and I want to know what is the criterion of 0 eV.</span></span></div><div class="x_m_1607525124506351185gmail-redraft-text x_m_1607525124506351185gmail-nova-e-text--size-m x_m_1607525124506351185gmail-nova-e-text--color-inherit x_m_1607525124506351185gmail-nova-e-text--spacing-s x_m_1607525124506351185gmail-nova-e-text x_m_1607525124506351185gmail-nova-e-text--family-sans-serif" style="font-size: 14px; border: 0px; margin: 0px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; line-height: 1.3; background-color: rgb(244, 244, 244);"><span class=""><span class=""><br class=""></span></span></div><div class="x_m_1607525124506351185gmail-redraft-text x_m_1607525124506351185gmail-nova-e-text--size-m x_m_1607525124506351185gmail-nova-e-text--color-inherit x_m_1607525124506351185gmail-nova-e-text--spacing-s x_m_1607525124506351185gmail-nova-e-text x_m_1607525124506351185gmail-nova-e-text--family-sans-serif" style="font-size: 14px; border: 0px; margin: 0px; padding: 0px; color: rgb(17, 17, 17); font-family: Roboto, Arial, sans-serif; line-height: 1.3; background-color: rgb(244, 244, 244);"><span class=""><span class=""><span class="">If I use the gaussian smearing method, can I get the correct fermi energy?</span><br class=""></span></span></div><br class=""><p class="" style="margin-top: 0px; margin-bottom: 0px;"></p></div><span class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;"><span class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; float: none; display: inline !important;">users mailing list</span><br class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;"><a href="mailto:users@lists.quantum-espresso.org" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;">users@lists.quantum-espresso.org</a><br class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none;"><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class=""><div class="" style="word-wrap: break-word;"><div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><span class="" style="font-size: 12px;">— <br class="">Stefano Baroni - SISSA, Trieste - <a href="http://stefano.baroni.me/" class="">http://stefano.baroni.me</a>, stefanobaroni (Skype) <br class=""><br class="">If the prediction that an airplane can stay up depends on the difference between Riemann and Lebesgue integration, I don’t want to fly in it [Richard W. Hammings]<br class=""></span><br class=""><br class=""></div></div></div><br class=""></div></div><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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; float: none; display: inline !important;" class="">users mailing list</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; 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;" class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div><br class=""><div class="">
<span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-position: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; line-height: normal; orphans: 2; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><span style="font-size: 12px;" class="">— </span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div style="margin: 0px;" class=""><font class="Apple-style-span"><span style="font-size: 12px;" class="">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class="">http://stefano.baroni.me</a><span style="font-size: 12px;" class=""> </span></font></div></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;" class=""><br class=""></div></div></div></div></div></div></div></span></span></div></div></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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