[Wien] about electronic charge density distribution and the corresponding electrostatic potential

[Peter Blaha]

You have to use lapw5 and run a series of planes with different z values.
It can easily be automatize by a simple shell script.

liujuan804 at sina.com schrieb:
>  Dear Peter :
> 
>      When I study supercell of GaAs/AlAs  (001) heterojunctions, I want 
> to get  discontinuities properties of the interfaces.  The supercell 
> self-consistent calculations provide the electronic charge density 
> distribution and the corresponding electrostatic potential. In order to 
> get  planar average of the electron density,  ¦Ñ(z) =1/S ({ { S ¦Ñ (r ) dx 
> dy )  , and to integrate ¦Ñ (r ) , I need to know the ¦Ñ (x, y, z ) . But 
> lapw5 can only give me ¦Ñ(x,y)  for one vertical plane each time , how 
> can I get all ¦Ñ (x, y,z) corresponding to the whole supercell lattice , 
> is the data were kept in case.clmsum? In case.clmsum , there are many 
> datas, how can I transform these data to ¦Ñ (x, y,z) ?
> 
> thanks!
> 
>  klyao
> 
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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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