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