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.
charged defect with setting NELECT
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okuno
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charged defect with setting NELECT
Last edited by okuno on Mon Jul 09, 2007 1:57 pm, edited 1 time in total.
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support_vasp
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Re: charged defect with setting NELECT
Hi,
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