There are obvious deviations in calculating diamond mobility

When I used diamond as the calculation material to calculate the mobility, there was a big error, but the cause has not been found yet, could you please give me some guidance @alex

This is my calculation of diamond mobility, but according to the literature, the electronic mobility of diamond at room temperature is about 4000cm2V-1S-1, which obviously does not meet the requirements

Here is my input file

vasprun.xml and wavefunction.h5 is the results of scf calculation.

This is my amsetlog file
amset.log (9.6 KB)

Hi @LLei,

Did you converge the transport results with respect to the interpolation factor?

Also, have you looked at the intrinsic p-type carrier concentrations? E.g., positive values for doping.


Thank you very much for your reply
On the first question; The result has converged. This picture is the electron and hole mobility of diamond calculated by me. The error in the calculation of hole mobility is small on the surface of the calculation result, but it is large in the calculation of electron mobility

Second question. Its concentration is about 1017image

I’ve been working on this lately, and I saw a command in the forum: amset plot band vasprun.xml. So I used this to extract the image, as shown below; Does this mean that when you calculate the mobility of electrons you don’t have enough bands, and this is my guess,

I’d like to see your opinion for this question.