Comments (2)
Hi @computron,
the CsCl structure is in fact distorted. The Cl atom/ion is not at the perfect center of the cube. And, the unit test features that (value smaller than 1 for both strategies). I significantly increased the deviation from the perfect center position and I still get the same value for the simple and multi-weight strategy. Apparently, both neighbor finding algorithms still find the same neighbors. Also, embedding in a 2x2x2 supercell didn't change the CSM values, but the computation started taking much more time. So, it doesn't seem that easy to find a case where the two differ. Do you know a small, yet very distorted structure in the MP database on top of your head?
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Ok if you distorted the structure and don't get different values, let's just forget it.
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