EPW Forum

Dear Shashi, Thank you for this clarification but the change in Fermi energy occurs before IBTE starts (input Fermi level=2.8249eV). Here is the relevant section of the output: ============================================================================================= BTE in the self-energy ...

Dear Shashi, I ran an IBTE calculation on the Pb (no SOC) example in the EPW folder. Attached are the input and output EPW files. The Fermi energy is set to 11.7176eV in the input. In the output near the end where the iterative conductivities are printed, the Fermi level is changed by EPW to 11 ...

Hi Shashi, Thank you for your input. Using assume_metal = .true. did result in getting the IBTE conductivities for different iterations. I was wondering what should the tag "int_mob" be for IBTE in metals? I set it to false and am getting ~ 54% of the expected conductivity. In addition, the input ...

Dear EPW users, I have calculated the el-ph matrix elements for a metal with EPW-5.4.1 and have restarted to calculate the scattering rates and the IBTE. The following tags are set: elph = .true. epbwrite = .false. epbread = .false. epwwrite = .false. epwread = .true. wannierize = .false. scattering ...

Dear EPW Community, In transport.f90, the transition probability is defined as ! transition probability ! (2 pi/hbar) * (k+q-point weight) * g2 * ! { [f(E_k+q) + n(w_q)] * delta[E_k - E_k+q + w_q] + ! [1 - f(E_k+q) + n(w_q)] * delta[E_k - E_k+q - w_q] } The first term is absorption (+w_q) and the ...

Dear H. Lee, I changed the q-grid to 12x12x12, matching the k-grid. The electron and phonon dispersions from EPW match those of QE. The PSP is norm-conserving. After some digging into the code, I believe the mismatch between emission and absorption coupling constant comes from the phase factor exp ...

Dear H. Lee, I am using a norm-conserving PSP. The coarse k-grid is 12x12x12 and q-grid is 6x6x6. These give converged EPW band structure and phonon dispersion relative to QE counterparts. I was expecting some differences in g2 but not a factor of 100. I will dig further into the code. There might ...

Dear EPW community, I am studying the following emission/absorption pair in silicon: I start with a single k-point (0.0 0.3 0.3) and a single q-point (0.0 0.1 0.1). My kq-point is (0.0 0.4 0.4). I print g2 from transport.f90. For mode #6, g2=9.51E-9. Then I use k-point (0.0 0.4 0.4) and q-point (0.0 ...

Dear H. Lee,

Thank you for your response. Upto qe-6.7MAX, the factor 2 is included in the velocity expression. Only 6.8 and 7.0 have removed the 2.

Thanks,
Vahid

Since there has been no response, is it safe to assume that one of those versions is incorrect?

Thanks,
Vahid