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<div>Dear Stefano,</div>
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<div>Your advice has helped a lot.</div>
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<div><span>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>
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<div>Thank you again.</div>
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<p style="margin-top:0;margin-bottom:0">Moon Taehwan, chung-ang university</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>보낸 사람:</b> Stefano Baroni <baroni@sissa.it> 대신 users <users-bounces@lists.quantum-espresso.org><br>
<b>보낸 날짜:</b> 2018년 8월 7일 화요일 오후 4:42:30<br>
<b>받는 사람:</b> Quantum Espresso users Forum<br>
<b>제목:</b> Re: [QE-users] How to obtain fermi energy through pDOS calculation of quantum espresso?</font>
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<div class="" style="word-wrap:break-word; line-break:after-white-space">Hi ???,
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<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>
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<div class="">Hope this helps.</div>
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<div class="">Meanwhile, would you mind signing your posts with your name and affiliation?</div>
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<div class="">Thanks — Stefano B<br class="">
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<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>
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Hello. I am a beginner to try DFT calculations using quantum espresso (GUI BURAI) for the first time.</div>
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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>
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<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>
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<span class=""><span class=""><span class="">If I use the gaussian smearing method, can I get the correct fermi energy?</span><br class="">
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<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">
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<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="">
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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="">
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