[Pw_forum] specifying OH,ON etc in input files

[Marcel Mohr]

As long as OH and ON are not any new elements, that I do not know, you 
have to specify the 
coordinate of the O and that of the hydrogen or nitrogen in reasonable 
distance in a reasonable direction from your oxygen. The exact position PW 
will find itself.

Cheers Marcel

________________________________________________________________________
Marcel Mohr			Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de	Sekr. EW 5-4
TEL: +49-30-314 24442		Hardenbergstr. 36
FAX: +49-30-314 27705		10623 Berlin


On Mon, 10 Nov 2008, WILLIAM J BROUWER wrote:

> folks, does anyone know how to specify OH, ON etc in an input file? I have a structure for cancrinite with
> various ON, OH with a single x,y,z line in the structure file, how do I describe these explicitly in ESPRESSO?
> 
> cheers,
> bill brouwer
> Penn State
> 
>