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<div dir="auto">Dear Xavier:<br />
<br />
As a postscript, y<span style="color:var(--textColor);background-color:var(--backgroundColor)">ou may seem that the Fermi level in the figure 2 </span><br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">(normal_dos.dat) is overlapping with the occupied/empty state.</span><br />
<br />
<span style="color:var(--textColor);background-color:var(--backgroundColor)">Note that it was a rounded DOS figure with the smearing parameter and</span><br />
the Fermi level is just below the empty state (LUMO).<br />
<br />
You can directly check it by assessing the output file from the scf<br />
calculation in which detailed information on the occupancies and the<br />
eigen values with respect to the k-points are written.<br /></div>
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<div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;" dir="auto">敬具 西館<br /></div>
<div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;" dir="auto"><span style="background-color: var(--backgroundColor);">best regards</span><br /></div>
<div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;"><br /></div>
<div apple-content-edited="true" class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;"><a href="mailto:nisidate@iwate-u.ac.jp" class="">nisidate@iwate-u.ac.jp</a></div>
<div apple-content-edited="true" class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;"><span class="" style="text-align: -webkit-auto;"><a href="mailto:kazume.nishidate@gmail.com" class="">kazume.nishidate@gmail.com</a></span></div>
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<div name="messageReplySection">2022年1月4日 21:05 +0900、Kazume NISHIDATE <nisidate@iwate-u.ac.jp> のメール:<br />
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<div dir="auto">Dear Xavier:<br />
<br />
As stated by Dr. Paolo, the figures you attached are fundamentally identical <br />
and that indicates both of <span style="color:var(--textColor);background-color:var(--backgroundColor)">your calculations are correct.</span><br />
<br />
In the figure 2 (normal_strange.pdf) the Fermi level is at the 0 eV<br />
and there is no state between 0 eV and -5 eV.<br />
<br />
The region is called energy gap. In this case, you can shift the Fermi<br />
energy just down to the -5 eV and relabel it as 0 eV, so that you can<br />
obtain the two identical DOS plots.<br />
<br />
If there is no state bellow the calculated Fermi level, you can shit<br />
down it until above the first occupied state (VBM or HOMO).<br />
<br />
<br />
Happy c/lambda year!<br />
<br /></div>
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<div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;" dir="auto">敬具 西館<br /></div>
<div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;" dir="auto"><span style="background-color: var(--backgroundColor);">best regards</span><br /></div>
<div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;"><br /></div>
<div apple-content-edited="true" class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;"><a href="mailto:nisidate@iwate-u.ac.jp" class="">nisidate@iwate-u.ac.jp</a></div>
<div apple-content-edited="true" class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); orphans: 2; widows: 2;"><span class="" style="text-align: -webkit-auto;"><a href="mailto:kazume.nishidate@gmail.com" class="">kazume.nishidate@gmail.com</a></span></div>
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<div name="messageReplySection">2022年1月4日 18:45 +0900、Paolo Giannozzi <p.giannozzi@gmail.com> のメール:<br />
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<div>The two figures are exactly the same, only the origin of the x axis is shifted.<br /></div>
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<div>Paolo<br /></div>
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<div dir="ltr">On Tue, Jan 4, 2022 at 10:29 AM José Xavier via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br /></div>
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<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641287215579">Dear Nishidate,<br clear="none" />
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Thank you for your answer.<br clear="none" />
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I don't know if I understood... Could you explain me better what should I do, please?<br clear="none" />
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I'm sending a figure of my DOS plotted using the HOMO and the EFermi as the zero, respectively, to make my doubt clearer. <br clear="none" />
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I learned that I should use a "large" number of k-points to converge the system. However, I only found the first figure when I used the 10x10x10 k-points in the NSCF calculation, and 2x2x2, 4x4x4 or 6x6x6 in the SCF. When I increased or decreased the k-points in the NSCF, it showed me the second figure (that is different from the reference one).</div>
<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641287642135"><br /></div>
<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641287642280">I tried to use the smearing occupations. In this test, the EFermi in SCF and NSCF calculations were the same (2.74 eV), except when I used 10x10x10 k-points in the NSCF. In this case, the EFermi was 2.74 in SCF and 1.04 eV in the NSCF (it is the same value that I found previously as the HOMO in SCF calculation). </div>
<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641288215288"><br /></div>
<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641288215451">My main question is: Why is this 10x10x10 a "magic number"? <br clear="none" />
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Best wishes.</div>
<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641288144811">I wish you a happy new year.</div>
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<div dir="ltr" id="gmail-m_5301897612338113415yMail_cursorElementTracker_1641287780250">José Xavier<br clear="none" />
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> Em qua., 29 29e dez. 29e 2021 às 18:22, Kazume NISHIDATE<br clear="none" />
> <<a shape="rect" href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>> escreveu:
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Dear Xavier<br clear="none" />
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> When I used the k-points 4x4x4 (SCF) and 8x8x8 (NSCF), the HOMO and<br clear="none" />
> EFermi were different, and using EFermi to subtract the values in the<br clear="none" />
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If the k-point mesh you selected covers the typical energy peaks of<br clear="none" />
the valence band maximum (VBM or the HOMO in your description) depends<br clear="none" />
on the shape of Brillouin zone (BZ) of your system.<br clear="none" />
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You should try to plot the band structure and assess the VBM and find<br clear="none" />
out its k-point location. If the k-point mesh you selected does not<br clear="none" />
cover the k-point, then the VBM peak will not contribute to your DOS<br clear="none" />
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plot.<br clear="none" />
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敬具 西館<br clear="none" />
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best regards<br clear="none" />
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<a shape="rect" href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a><br clear="none" />
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<a shape="rect" href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a><br clear="none" /></div>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
<br /></div>
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