Calculation problem in electrical and thermal transport properties

[ybatraiuac@gmail.com]

I need to calculate Seebeck coefficient and Electrical and Thermal conductivity values for my material. I used PHONO3PY to calculate the thermal conductivity, and i got the values in xx yy zz yz......... format by tetrahedron method. We want to calculate the values and their plots for these values. Please, suggest the procedure and software to be used for these electrical and thermal transport properties and also graphical representation of the same.

Thank you.

[alexey.tal]

Hi,

If I understood your question correctly, you have been able to calculate the lattice thermal conductivity in PHONO3PY and now you would like to calculate the electronic contribution to the thermal conductivity. At the moment VASP does not directly support this feature, but it is going to be provided in one of the upcoming releases of VASP.
Please correct me if I misunderstood your question.

[ybatraiuac@gmail.com]

Yes, i need to calculate the electronic contribution to thermal conductivity and also the electrical conductivity and Seebeck coefficient.

please, help me out for the same.

[alexey.tal]

These properties are not currently supported in VASP, but you can have a look at BoltzTraP2

[ybatraiuac@gmail.com]

Thank you.
I tried to proceed for my calculations using BoltzTraP2. But i am not able to make a connect that how VASP output files can be used here and if it isn't required can i get "commands" to used for these electrical and thermal transport properties using boltztrap2.

[alexey.tal]

I have not used BoltzTraP2 myself, but I would suggest to search for tutorials and documentation for BoltzTraP2 to learn how to use this software.