Search found 8 matches

by xiaozha
Tue Sep 19, 2023 7:47 pm
Forum: General discussion
Topic: Problem in carrier ionized impurity scattering
Replies: 2
Views: 5593

Re: Problem in carrier ionized impurity scattering

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 ...
by xiaozha
Mon Aug 07, 2023 6:35 pm
Forum: Running the code
Topic: corrupted size vs. prev_size
Replies: 8
Views: 16037

Re: corrupted size vs. prev_size

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 band...
by xiaozha
Thu Jul 20, 2023 3:35 pm
Forum: Running the code
Topic: How to fix corrupted size vs. prev_size error?
Replies: 1
Views: 12066

Re: How to fix corrupted size vs. prev_size error?

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), bu...
by xiaozha
Thu Jul 20, 2023 3:07 pm
Forum: General discussion
Topic: q-point error in mobility calculation
Replies: 6
Views: 17463

Re: q-point error in mobility calculation

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 a...
by xiaozha
Tue Jul 18, 2023 8:13 pm
Forum: General discussion
Topic: q-point error in mobility calculation
Replies: 6
Views: 17463

Re: q-point error in mobility calculation

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
by xiaozha
Thu Jul 13, 2023 10:28 pm
Forum: General discussion
Topic: q-point error in mobility calculation
Replies: 6
Views: 17463

Re: q-point error in mobility calculation

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...
by xiaozha
Tue Jul 11, 2023 5:48 pm
Forum: Running the code
Topic: The following floating-point exceptions are signalling: IEEE_DENORMAL
Replies: 1
Views: 9990

Re: The following floating-point exceptions are signalling: IEEE_DENORMAL

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,...
by xiaozha
Mon Jun 07, 2021 8:30 pm
Forum: General discussion
Topic: phonon-assisted optical absorption
Replies: 1
Views: 2284

Re: phonon-assisted optical absorption

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 prese...