[CPMD-list] Pair Diistribution function calculation

[Jan-Willem Handgraaf]

Dear N. Jiten Singh,

On Friday 10 October 2003 03:23, N. Jiten Singh wrote:
> Could anybody tell if it is possible to calculate Pair Distribution
> function between a Wannier center and atoms in the system during the CPMD
> dynamics run.

Of course it is possible. However your distribution will be quite narrow, see 
e.g. phys. rev. lett. 82, 3308 (1999).

> If not possible, how could I do that. It would be highly appreciated if
> someone could provide me the code of doing the same.

I have done it in the past, but I am afraid I have thrown away the source 
code. I any case, it is quite simple and very similar to a calculation of an  
atom-atom radial distribution.

Hope this helps,

Jan-Willem


-- 
Jan-Willem Handgraaf
Dipartimento di Chimica "G. Ciamician"
Università di Bologna 
Via F. Selmi 2 
40126 Bologna, Italy

Tel: +39-051-2099596
Email: jwh at ciam.unibo.it
Web: http://www.ciam.unibo.it/sitcon/