Workflow and VASP run

AMSET
1

Hi All,

I want to use AMSET to calculate the electrical conductivity and the electron contribution to the thermal conductivity of different alloys. I have calculated the sigma/tau and k_e/tau using boltztrap2. As a result, I have two options one is calculating the CRT using AMSET, and calculating the transport properties just using AMSET. I would appreciate your comment on:

  • The procedure in the documentation is not clear for the calculation of CRT using AMSET and what VASP steps are needed.

  • Why does the AMSET documentation mentions a uniform k-mesh band structure calculation? the Band structure calculations are done along the high symmetry BZ paths using the following settings:

    ICHARG = 11
    LORBIT = 11
    IBRION = -1
    NSW = 0

    and the documentation mentions NSW=1 which is different from a band structure calculation, which is NSW=0.

Thanks
Amir

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