TypeError: float() argument must be a string or a real number, not ‘Atom’

AMSET
1

Hello Sir Alex/team developers,
I am facing this error ( TypeError: float() argument must be a string or a real number, not
‘Atom’) in interpolation section with latest version (v0.4.20) of amset. I ran task with previous version (v0.4.15) which is installed with my colleague that give me this error (numpy.linalg.LinAlgError: SVD did not converge). I followed these replies (What is the high_frequency_dielectric - #2 by alex
and Error in POP calculation using AMSET - #2 by alex) and then showed this error ( ValueError: Could not calculate Fermi level position.Try a denser
k-point mesh), But I used doping concentration (-1E17). My calculations are not going forward. Please help me in this regard.
Best,
Safdar

amset.log (6.6 KB)
amset(1).log (6.5 KB)
amset.log (15.6 KB)

2

Hi Safdar,

It seems like that this problem came from the compatibility issue between spglib and amset.
After testing I found that if you degrading the spglib from the latest version to v2.10.0 you can solve this problem.

3

Dear Zane,
Thank you very much, I have solved this error with your suggestions. Now it’s working properly.

Best Regards,
Safdar