[Wien] Charge of each atom within a unit cell

[Stefaan Cottenier]

Definitely you should *not* add all interstitial charge to Cl. There is 
no unique way (nor is there a 'best' way) to assign the interstitial 
charge to any of the atoms. A very rough way would be to distribute it 
equally, which in you case would have as result that Na loses 0.127 
electrons to Cl. A somewhat more justified (but also more elaborate) way 
is to determine the charges in the Bader volumes instead - you will not 
have interstitial charge any more. See the usersguide (AIM). But always 
be aware of the limitations of such an analysis, and do not 
overinterpret the numbers you get.

Stefaan

> Stefaan,
>
> Thanks for the information, but I'm still a little bit unclear:
>
>        CHARGES OF MIXED CHARGE DENSITY
> :CTO  : TOTAL   INTERSTITIAL CHARGE=    1.4015416
> :CTO001: TOTAL   CHARGE IN SPHERE  1 = 10.1719818
> :CTO002: TOTAL   CHARGE IN SPHERE  2 = 16.4264766
>
> This is what I got from that NaCl.scf file you suggested, but how
> should I deal with this interstitial charge? If I simply take the
> charge within the spheres, then both ions would be positive (Na:
> 0.8280182, Cl: 0.5735234), should I simply add the interstitial charge
> to Cl atom to make it negative? Thanks again!
>
> Cara
>
> On Nov 7, 2007 5:11 PM, Stefaan Cottenier
> <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>   
>> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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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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>>     
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