<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div>Dear Wannier90, <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">I am trying to use Wannier90 to calculate the Boltzmann transport of silicon as described in the tutorial (example16). Following the steps in the tutorial, I successfully obtain all Boltzmann output files, such as silicon_seebeck.dat. In the further step to test the convergence of the transport properties, I increase the k-mesh to 60x60x60. But running 'postw90' gives an error "Problem
reading eigenvalue file Si.eig". I understand it is because the number of k-points in the si.win doesn't match with those in si.eig. Obviously, redo 'pwscf' 'nscf' calculations with (60x60x60) will solve the problem. But it is very time-consuming. I thought Wannier90 could interpolate the (60x60x60) eigenvalues by using the DFT calculated less-dense k-meshes. Could you please let me know how to do that? <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Another question is about how to calculate the Seebeck coefficient as a function of the temperature. Even though the tutorial describes it in the example16, I didn't
fully get it. The doping concentration is not only a function of temperature but also depends on the effective mass of electron/hole. Can I find the mass somewhere in the Wannier90 output? Can you provide a S(T) plot of Si? I can use it to calibrate my calculations. Generally, could Wannier90 provide a program to calculate S(T) directly? </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Thanks</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Yongsheng</div><div style="color:
rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Materials Science & Engineering <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Northwestern University<br></div></div></body></html>