how to calculate boltzmann transport properties with electron-phonon coupling by vasp-6.5.0

[sudhir-mjpru]

Sir,

I am currently working on a project that involves calculating Boltzmann transport properties with electron-phonon coupling using VASP 6.5.0 and would greatly appreciate your guidance. Specifically, I would like to know the necessary input files and key INCAR parameters for these calculations, the recommended workflow, and whether additional tools or scripts are needed for post-processing. Additionally, any best practices to ensure accurate and convergent results would be helpful, along with any references to example calculations or tutorials that could aid my understanding. Your insights would be invaluable to my research, and I look forward to your advice.

[christopher_sheldon1]

Dear Sudhir,

Thank you for your question. There is a page on our wiki on how to calculate the transport coefficients with electron-phonon coupling. Specifically, the necessary INCAR tags are:

Code: Select all

 #run electron-phonon calculation
 ELPH_MODE = TRANSPORT
 
 # for the determination of the chemical potential
 ELPH_ISMEAR = -15 # smearing method 
 
 # for the computation of transport coefficients
 TRANSPORT_NEDOS = 501
 ELPH_SELFEN_TEMPS = 0 100 200 300 400 500

These have been taken from an example INCAR file in the page linked above.

There are some examples using "TRANSPORT_NEDOS" in the testsuite:

elphon_aluminium_transport, elphon_si_allinone, elphon_si_transport, elphon_si_transport_ispin2, elphon_si_transport_socm, elphon_tinisn_transport

Which are a good place to start from.

Does this answer your question?

Best wishes,

Chris