ACSF G5 values

[hmhoseini]

Hello,
I am calculating ACSF for a structure with 48 B atoms. The structure is available at Materials Project database "mp-570316".
While the values for G2 and G4 are correct, the values for G5 for the following parameters are printed as inf and -inf.

symmetry = {'G5': {'Rs': [0], 'lambda': [1, -1], 'zeta': [1,2,4,12], 'eta': [0.2270, 0.0504, 0.0144, 0.0011]}}

The structure (cif) and the expected G5 values are attached.

Best regards,
Hossein Mirhosseini
B.zip

[lauri-codes]

Hi @hmhoseini!

Thanks for pointing this out. This is a bug in the ACSF G5 calculation. I will include a fix for this in the next version.

[lauri-codes]

This problem is now fixed in v2.1.1.