Dear Prof. Giovanni Pizzi, Thank you very much for the information. I tried obtaining a Fermi-Dirac distribution but did not succeed. Can I get further help regarding how to obtain Fermi-Dirac distribution function from Wannier output and then finally compute carrier concentration?
Regards, Abhijeet. On Thu, Jun 19, 2025 at 8:26 PM Giovanni Pizzi <[email protected]> wrote: > 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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