Dear Alex!

I try to calculate the conductivity of the material and it always gets this error when amset run, how can I fix it? This is the relevant data and settings

Hi,

I notice that the high frequency dielectric constant you provided seems to be wrong.

Under high frequency field, the atoms are too slow to provide any contribution to the overall dielectric response:

static dielectric constant = electron contribution + ion contribution.

high frequency dielectric constant = electron contribution + 0 (ion clamped).

So, the high frequency one should always be smaller than the static one. But in your case, high frequency dielectric constant is larger.

When calculating the POP scattering rate, the matrix element contains a term called dielectric contrast (1/high_frequency - 1/static). In your case, this term will be negative, and the code cannot compute the pop scattering rate, which is why in your log fie the values below pop are all nan.

Best regards,

Zane