[Pw_forum] specifying OH,ON etc in input files
Marcel Mohr
marcel at physik.tu-berlin.de
Mon Nov 10 16:57:36 CET 2008
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
>
>
More information about the Pw_forum
mailing list