[CPMD-list] Assumed Bonds??

[John Kofi Dogbe]

Hi All,

I have done a number of PBC calculations and in each case, when I view the
GEOMETRY file, the part which lists the ASSUMED BONDS has more bonds  than
what's acceptable. For instance for Si, there are at least 6 bonds
instead of a maximum of 4. This definitely doesn't look right, unless
I'm interpreting this wronly.

Now are they any specific keywords or combinations thereof to tell CPMD
to use specific atom combinations for bonding?

I've not tried the SELECT option of the STRUCTURE keyword, but from what
the manual describes, it does not sound like what I want. Maybe I'm not
using the right keywords?

Any ideas out there?
John
--
**The first is not necessarily the Leader**

	"If I have spoken evil, bear witness of the evil:
		but if well, why smitest thou me?"
				-- Jesus Christ (John, 18:23)