[Wien] Charge of each atom within a unit cell

[Stefaan Cottenier]

The total number of electrons within the Rmt sphere can be found at  
:CTOxxx in case.scf . It is an instructive exercise to do this  
calculation for NaCl, where you will see Cl does not have one extra  
electron, but merely one tenth of it. The indications "+1" and "-1"  
are symbols in an ionic picture, and do not correspond to real  
electron transfers in nature.

Stefaan


> Dear Wien2k users,
>
> I tried to find information on charges of each atom within a unit cell
> from the wien2k output files, but I didn't succeed, could you please
> help me with that?
> The charges, I mean, for example, in NaCl, ideally each Na will have
> charge +1, while Cl will have charge -1. So is there any file in which
> I can find such information for my other calculated structures? Thanks
> a lot!
>
> Best,
> Cara
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>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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