EPW Forum

Hi Pravin, Please note that the version number of EPW is not the same as the version number of Quantum Espresso. When you say 7.1, it seems that you are referring to the version of QE, and indeed QE 7.1 does not have implementation of ionized impurity scattering. The ionized impurity scattering was ...

Hi, Here the key is the following few points: -The projection that you defined (using proj) and the number of Wannier functions that you provide the code (nbndsub) needs to be matched exactly. -You need to have enough total number of bands. (your nscf combined with bands_skipped) -The number of ...

Hi, Looking at the input, it seems you provided an initial project of: proj(1)='Te:p' and proj(2)='Hf:d'. Note that this needs to match the number of Wannier functions you give the code (nbndsub). With these projections, 10 Te, and 2 Hf, I believe that gives a total of 80 electrons (40 orbitals ...

Hi, While I don't see an obvious error in your input, there are a few things I'd suggest to try: 1. Could you please check the Fermi level the code print out, and whether the energy window you see at the tail of your output does cover the conduction band states you want (looks like you are looking ...

Hi,

Could you please provide the input of this calculation, and maybe a more complete epw.out to see if everything looks OK? Meanwhile, it looks like you are using SERTA? Could you also give it a try using IBTE and see it that will work?

Best!
Xiao

Hi, From your description, it seems that the problem is a change of the size of the q-point grid when restart calculation is performed. Could you double check if the q-grid has been kept consistent? An example is say you started the calculation with a 20*20*20 q-grid, but increased the grid to 30*30 ...

Hi rkarkee, From your output it seems like the program was stuck at the Wannier90 step, which caused it to never end. The error should be in the wdata lines. I believe it should be "guiding_cent re s" instead of "guiding_cent er s". Please double check and see if this is the problem. As a side note ...

Dear Jinlong, It is not a transformation or approximation. Please note that in the original paper, the equation is for the absorption coefficient and what's implemented in the code is the imaginary part of the dielectric function. This is why c and n_r are not there but an additional omegap is ...