[Wien] pi/a and Kmax

[Peter Blaha]

It was a typo. It is 2pi/a.

fatemeh.mirjani schrieb:
> Dear Prof.Blaha;
> 
> What is the unit of the pi/a which should be multiplied in reciprocal lattice vectors?
> I have a problem with pi/a that you mentioned in your answer.
> 
> For example for k=0 , the bigget reciprocal lattice vector is  G=(2 2 4) in case.output1. 
> Rmt=2.2 
> Rmt*Kmax=7 ----> Kmax=3.18
> a=10.2 Bohr
> |G|=4.8989794
> (pi/a)*|G|=1.508
> 
> (2pi/a)*|G|=3.01
> so with (2pi/a) the result is closer to Kmax!!!
> 
> 
>  
> 
> Thanks in advance,
> Fatemeh
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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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