Elastic tensor, mobility and GW issues

AMSET
1

Hi Alex,

I recently started using amset code to compute transport properties in mono-layer systems. I calculated some properties on trial basis. I have few doubts;

  1. As explained in the documentation the elastic properties can be computed with given INCAR file of vasp. But with this IBRION = 6, and ISIF = 3 can we get the appropriate value for mono-layer systems. From some sources I got that we have to multiply this with scaling factor z/a where z is vacuum and a is lattice parameter.
  2. As in your paper in nature communication you have shown electron lifetime. Can you please explain that how to compute electron lifetime and group velocity using amset.
  3. Is the pbe calculated dielectric tensor and elastic tensor is enough to get appropriate mobility.
  4. I was trying to run amset on top of GW calculation in vasp but it gave me error and unable to generate wavefunction.h5.

kindly give your opinion!

Thank You!

Regards
Sumit Kukreti
Phd Scholar
Indian Institute of Technology Jodhpur INDIA