Dear developers,
I'm calculating the hole mobility of c-BN using the EPW code (v 5.7). I've got the mobility_nuq.fmt file, but there seems to be some problems.
According to the formula \mu(alpha,beta) = 1.0 / (sum_{\nu q} T_{\nu q}(alpha,beta)), I summed up T_nuq(alpha, beta) given in the file and took the reciprocal. The result is
2.99888163e-04, 1.40584723e-04, 3.11063807e-04
1.40584723e-04, 1.61761667e-05, -1.05375940e-04
3.11063807e-04, -1.05375940e-04, 6.64404327e-06
which is completely different from the actual mobility (0.15529E+03 obtained by SERTA and 0.27819E+03 obtained by iBTE). Moreover, the three diagonal elements are all distinct, which is contrasted with the cubic symmetry.
I've noticed that a similar issue has recently been posted by another user (https://forum.epw-code.org/viewtopic.php?t=5857). I wonder how to deal with this problem.
Best Regards,
hezr
Problem with mobility_nuq.fmt file
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