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<div>Dear everyone,</div><div> </div><div> I have one simple question about the PAW pseudopotential of Zinc(Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF).</div><div><br></div><div> I am trying to calculate the electronic band structure and pdos about Zn2GeO4. But I find that the valence electron configuration of Zn in the PAW potential is 4s2 4p0.3 3d9.7, which means that the 4p orbital contributes to the electronic calculation, but actually there is no electrons in the 4P orbital ( 3d10 4s2 of Zn).</div><div> </div><div> I checked the computation literature about the zinc and it reported that they used the valence electrons of 3d104s2 of Zinc.</div><div><br></div><div> So I don't know why the valence electron of Zn herein is defined as 4s2 4p0.3 3d9.7 and in which cases I should use such the PAW pseudopotential?</div><div> </div><div> </div><div><br></div><div> Hoping to get your reply soon! Thank you very much!</div><div><br></div><div> Best regards,</div><div> Jingjing</div>
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<div style="color: rgb(49, 53, 59); line-height: 22.4px;">--</div><div style="color: rgb(49, 53, 59); line-height: 22.4px;">M.Sc. Jingjing Yu<div><span style="background-color: rgb(255, 255, 255);"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Universität Leipzig</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Felix-Bloch-Institut für Festkörperphysik</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Halbleiterphysik</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">Linnéstraße 5</span><br style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;"><span style="font-family: Arial, Helvetica, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2;">04103 Leipzig, Germany</span></span></div></div>
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