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<div dir="auto">Dear Xavier,<br />
<br />
> performed a calculation using 6x6x6 k-point in SCF (fixed<br />
> occupations) and 10x10x10 in NSCF (tetrahedra occupations). The E<br />
> fermi was equal to the HOMO value (1.04 eV). However, when I increase<br />
> (e.g. 8x8x8 and 12x12x12,<br />
<br />
It is normal that the Fermi level changes for the calculation to<br />
calculation with different set of k-points or cutoff energies.<br />
Because the energy standard (energy zero) can not be defined solely in<br />
the DFT calculation.<br />
<br />
> respectively) or decrease (e.g. 4x4x4 and 8x8x8) the number of<br />
> k-points in each calculation, the E fermi (6.03 eV) and HOMO (1.04<br />
> eV) are quite different.<br />
<br />
You should try to plot the DOS figures with shifting the energy<br />
scale. The easiest way to do this is to set the E fermi equal to 0.<br />
<br />
E(4x4x4) = E(4x4x4) - 1.04<br />
E(6x6x6) = E(6x6x6) - 6.03<br />
<br />
The resultant DOS figures of the two will be identical.</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>
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<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>
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<div name="messageReplySection">2021年12月29日 5:17 +0900、José Xavier via users <users@lists.quantum-espresso.org> のメール:<br />
<blockquote type="cite" style="border-left-color: grey; border-left-width: thin; border-left-style: solid; margin: 5px 5px;padding-left: 10px;">Dear QE users,<br />
<br />
I performed a calculation using 6x6x6 k-point in SCF (fixed occupations) and 10x10x10 in NSCF (tetrahedra occupations). The E fermi was equal to the HOMO value (1.04 eV). However, when I increase (e.g. 8x8x8 and 12x12x12, respectively) or decrease (e.g. 4x4x4 and 8x8x8) the number of k-points in each calculation, the E fermi (6.03 eV) and HOMO (1.04 eV) are quite different.<br />
<br />
Could someone explain to me why is this happening?<br />
<br />
<br />
Sincerely,<br />
José Xavier<br />
Department of Biophysics and Pharmacology<br />
Federal University of Rio Grande do Norte<br />
Natal, Brazil<br />
_______________________________________________<br />
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)<br />
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https://lists.quantum-espresso.org/mailman/listinfo/users</blockquote>
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