[CP2K-user] CDFT weight function breaks for small ATOMIC_RADII

Chris Ahart uca... at ucl.ac.uk
Mon Mar 30 17:49:49 UTC 2020


Dear all,

I have found that when ionic radii are used for a bulk MgO crystal the 
Becke weight function appears to be calculated incorrectly (see attached 
.png). When using covalent radii however the weight function is calculated 
correctly.

More generally, it appears that the weight function breaks when the 
constrained atoms have an atomic radius smaller than the unconstrained 
atoms. I have confirmed this behaviour for two different structures on two 
different machines using CP2K 7.1

I have attached an example input, output and .png for the system with ionic 
and covalent radii.

Any guidance or insight to resolve this problem would be greatly 
appreciated.

Thank you for your help and time.

Regards,
Chris



Ionic radii (Shannon, R. D. (1976))
Mg 0.72 
O 1.40

Covalent radii (Pyykkö, P., & Atsumi, M. (2009)
Mg 1.39
O 0.63


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