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<div dir="auto">Dear Xavier<br />
<br />
> When I used the k-points 4x4x4 (SCF) and 8x8x8 (NSCF), the HOMO and<br />
> EFermi were different, and using EFermi to subtract the values in the<br />
<br />
If the k-point mesh you selected covers the typical energy peaks of<br />
the valence band maximum (VBM or the HOMO in your description) depends<br />
on the shape of Brillouin zone (BZ) of your system.<br />
<br />
You should try to plot the band structure and assess the VBM and find<br />
out its k-point location. If the k-point mesh you selected does not<br />
cover the k-point, then the VBM peak will not contribute to your DOS<br />
plot.<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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