Hello,<br><br>I want to make everyone aware of some bugs that I think I have found in atoms, and pose some questions regarding the bugs, to anyone who may have seen them before.<br><br>I have attached two atoms input files, generated using the Artemis atoms interface. The file A2n_atoms.inp is for a monoclinic structure in the A 2/n setting. On running atoms, one will find that there are six Ga atoms within a 4 A radius from the central Ga atom. If one reduces the the cluster size from 8 A in the .inp file to 6 A, one finds that now there are only two Ga atoms within 4 A of the central Ga atom. So it appears that atoms does not necessarily include all atoms within the cluster radius. The leads me to the question: how big should I make the cluster if I want to include all atoms within 6 A?<br>
<br>An input file for the same structure converted to the C 2/c setting is also attached. When running atoms in the Artemis interface, the message &quot;The axis lengths and angles specified are not appropriate for the given space group&quot; is returned. Although, it appears that a Feff.inp file is still generated. It also appears to not have the same cluster size dependence as the A2/n structure. So can I trust this feff.inp file even though I received an error message? It seems to me that the answer would be yes, atoms did the calculations correctly and the error message being generated is just a bug, but I&#39;m not certain about this.<br>
<br>Thank you,<br>George<br><br> <br>