Occupancy not found in atmscat.cpp

mogthesprog

Hi,

I'm trying to refine a pattern using a .cif file for illite but when i try to execute the .inp file in topas I get the following error message.

"Atom H+1 not found in atmscat.cpp"

In the .inp file where the sites are listed for hydrogen as follows,


		site H1  x 0.105  y 0.072  z 0.049   occ H+1  1     beq be2 3.

Also i think it may be important to note that in jEdit the "H" in "H+1" is highlited in green.

Any ideas if there's a way around this problem?

Cheers,
Morgan

ahhill

Have you tried just putting H?

There is no reason I can think of as to why you would want to put H+.

If you are using X-rays, H+ has no electrons so won't scatter at all (even if it was H I doubt very much that this will alter your pattern due).

If using neutrons, there is no difference (from the neutron's point of view) between H and H+.

Adrian

mogthesprog

Yeah that worked fine, thanks.

I hadn't really thought about it, that's just how the information came in the .cif file. I'll be more vigillant in future.

Cheers,

Morgan