[Wien] strange electron density image

[Peter Blaha]

It seems you are using a huge plane, where you repeat the uinit cell many 
many times.

I don't understand why you wnat to do this, since all "real" information 
is lost by this, since you loose on resolution.

Anyway, in case.in5 there are some numbers nxsh,... which you have to 
increase from the default when you want to do this. 




> 
> I am calculating the electron desity of TiC. The result showed the electron density in an about 4*4 region around the origin point (0, 0, 0) is different to the exterior, which should be correct part. Could you please tell me why it happend?
> 
> Please let me know if there is a way or space to show image.        
> 
> Thank you for your help.
> 
> 
> Best regards, 
> Yours, 
> Donghui Guo
> 2008-10-09
> 
> 
> ************************************************
> Donghui Guo 
> Catalysis Research Center (CRC)
> Hokkaido University
> 21-10 Kita, Sapporo 001-0021
> Japan
> dhguo at cat.hokudai.ac.jp
> TEL: +81-11-706 9114 (office)
> ******************************************************
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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