[Wien] Potential in a interstitial

[Artamonov Oleg]

Hi Oleg,

thanks for reply. I am interested in a Coulomb potential in the energy units in the interstitial region, strictly speaking.in the region "between" atomic potentials. It is easy to see (using lapw5) that the potential is not zero and its average  value should depend on the structure (solid, surface). It seems to me I need to calculate it "by hand". Oleg.



06.08.10, 08:23, "Oleg Rubel" <rubelo at tbh.net>:

> Hi Oleg,
>  
>  are you talking about ? If yes, then it is 0. (Strictly speaking 0 is its Fourier coefficient at k = 0.)
>  
>  I hope this will help.
>  
>  Oleg
>  
>  --
>  Oleg Rubel, PhD
>  Scientist, Thunder Bay Regional Research Institute
>  Adjunct Professor, Dept Physics, Lakehead University
>  290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
>  Phone: +1-807-7663350
>  Fax: +1-807-3441948
>  E-mail: rubelo at tbh.net
>  Homepage: http://www.tbrri.com/~orubel/
>  >>> Artamonov Oleg  08/02/10 8:24 AM >>>
>  Dear Wien2k users,
>  
>  Can anybody prompt me what subroutine in the lapw0 produces an average potential in the interstitial region.
>  Thanks in advance,
>  Oleg Artamonov.
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