[Wien] valency

[Peter Blaha]

You cannot use the integrated charge inside an atomic sphere to estimate ionicity.

You may use Bades analysis (program aim) for charge integration.

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Am 08.09.2011 02:33, schrieb Yundi Quan:
> Hi, All,
> When I was doing calculation, I found that there are only 7.1 electrons within the muffin-tin sphere of oxygen. Can I conclude that the valency of the oxygen is +0.9 or the
> bonding is covalent? Or should I increase the radius of the muffin-tin sphere of oxygen so as to make the charge inside oxygen's muffin-tin sphere greater? I used to set
> the muffin-tin sphere of oxygen to be 1.64.
>
>
>
> Thanks  a lot.
>
> Yundi
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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