11 Jul
2005
11 Jul
'05
1:24 p.m.
At 11:45 AM 7/11/2005 -0500, Bruce wrote:
On Monday 11 July 2005 10:39, Mark Mark wrote:
Hi Thank you all for the help. I wonder if I have to use X,Y, and Z parameters while originating a feff input file from ATOM or I can use X/a, Y/b, and Z/c parameters. I appreciate all the help.
I don't quite understand the question, but perhaps an example of an atoms input file would help clarify. This is taken from the examples that come with the software:
I would add to Bruce's comment that the FEFF.INP file then gives coords in terms of angstroms, rather than the cell coordinates ATOMS uses. So if you create or modify a FEFF.INP file directly, use angstroms. For an ATOM.INP file use cell coordinates. --Scott Calvin Sarah Lawrence College