[Wien] electron density plots

[Stefaan Cottenier]

Just a rough guess (I didn't look it up): when you plot the resulting 
data-file, you may have to take care yourself of using the angle of 
120 deg. (maybe you have plotted it as a square?)

Stefaan


> I want to plot the electron density of (111) surface. 
> You know, the angle between x and y direction is 120
> degree. Using correcte origin, x-end and y-end (the 
> angle between x and y is 120 degree) , I also chose 
> "NONORTHO" in case.in5. 
> 
> After run "x lapw5", then used "rhoplot" to plot 
> electron density, I found the angle between two 
> direction(x and y) is equals to 90 degree not 120 
> degree and the positions of atoms are not correct. 
> I don't know why. 
> 
> Anybody can give me some hint to solve such a problem.
> 
> thanks in advance!
> 
> Best Regards
> 
> Zhang
> 
> 
> 		
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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.ac.be