Hi, 1. You should convert the carrier concentration into a chemical potential by integrating the product of the Fermi-Dirac distribution function and of the DOS, and looking for the chemical potential that gives you the expected number of electrons (e.g. with a bisection algorithm).
2. Internally it should work, but indeed the code only prints the upper triangle for sigma, Sigma*S and kappa (electronic contribution) to thermal conductivity. If you want to check if there is a non-symmetric part, you need to adapt the code to print all coordinates. (Note that for the Seebeck coefficient, all 9 components are reported instead). Best, Giovanni Pizzi Group leader, Materials Software and Data Group, PSI https://www.psi.ch/en/lms/people/giovanni-pizzi On 18 Jun 2025, at 12:23, Abhijeet Jaysingrao kale ic39253 <[email protected]> wrote: Dear Wannier90 community, I am Abhijeet from IIT Madras (India). I am using the BoltzWann module to compute thermoelectric properties of monolayer systems. I'd be grateful if anyone could suggest me on following questions: 1. How to input carrier concentration range like chemical potential and temperature? 2. Can we use BoltzWann for thermoelectric properties of magnetic materials even though it outputs 6 components of electrical conductivity when it requires all 9? Thanks in advance. Regards, Abhijeet. _______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
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