[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
 		 	   		  
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