[Ifeffit] feff800 path files
Maria Zougrou
mzougrou at hotmail.com
Thu Oct 18 07:51:04 CDT 2012
Hi, I'm trying to construct the heulandite structure running atoms and feff800 for the 3 Ca sites. Atoms gives me a feff8.inp
I got the paths for Ca1 site, but it doesn't calculate the Ca2 paths. There doesn't seem to be a geometry problem,
I don't get a message that some atoms are too close, what could be the problem?
I'm attaching the files I'm using.
Thank you
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20121018/b95906cc/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: atoms.INP
Type: application/octet-stream
Size: 1528 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20121018/b95906cc/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: feff.inp
Type: application/octet-stream
Size: 22151 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20121018/b95906cc/attachment-0001.obj>
More information about the Ifeffit
mailing list