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charged defect with setting NELECT

Posted: Mon Jul 09, 2007 1:57 pm
by okuno
Dear Vasp Users.

I'm now attempting to calculate the charged impurity
where Fe(+3) is replaces by Zn(+2).

The valence electron number (not replaced by Zn) which
is calculated by ZVAL (in POTCAR file) is 582 and
if we replace one Fe by Zn, the valence electron number
is 580.

The impurity state Zn_{fe}(-1) state.(Kroger-Vink notation)
So we add one electron to the replaced Zn super cell and
we set NELECT = 581. But the number is odd, does it mean
system become metallic ? Or background charge make system
insulater ? I want to system be insulator.

Re: charged defect with setting NELECT

Posted: Wed Sep 11, 2024 1:34 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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VASP